Wolf Gero Schmidt

Department Physik
Theoretische Materialphysik
Center for Optoelectronics and Photonics (CeOPP)
Sonderforschungsbereich Transregio 142
Paderborn Center for Parallel Computing (PC2)
Fakultät für Naturwissenschaften
w.g.schmidt@uni-paderborn.de
ID
468

357 Publications

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[357]
2025 | Journal Article | LibreCat-ID: 58642
Devaraj, Vasanthan, Isaac Azahel Ruiz Alvarado, Jong-Min Lee, Jin-Woo Oh, Uwe Gerstmann, Wolf Gero Schmidt, and Thomas Zentgraf. “Self-Assembly of Isolated Plasmonic Dimers with Sub-5 Nm Gaps on a Metallic Mirror.” Nanoscale Horizons 10 (2025): 537–48. https://doi.org/10.1039/d4nh00546e.
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[356]
2024 | Journal Article | LibreCat-ID: 54856
Franzke, Katharina, Wolf Gero Schmidt, and Uwe Gerstmann. “Relativistic Calculation of the Orbital Hyperfine Splitting in Complex Microscopic Structures.” Journal of Physics: Conference Series 2701, no. 1 (2024). https://doi.org/10.1088/1742-6596/2701/1/012094.
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[355]
2024 | Journal Article | LibreCat-ID: 54855
Sciotto, Rachele, Isaac Azahel Ruiz Alvarado, and Wolf Gero Schmidt. “Substrate Doping and Defect Influence on P-Rich InP(001):H Surface Properties.” Surfaces 7, no. 1 (2024): 79–87. https://doi.org/10.3390/surfaces7010006.
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[354]
2024 | Journal Article | LibreCat-ID: 54867
Hannappel, Thomas, Sahar Shekarabi, Wolfram Jaegermann, Erich Runge, Jan Philipp Hofmann, Roel van de Krol, Matthias M. May, et al. “Integration of Multijunction Absorbers and Catalysts for Efficient Solar‐Driven Artificial Leaf Structures: A Physical and Materials Science Perspective.” Solar RRL 8, no. 11 (2024). https://doi.org/10.1002/solr.202301047.
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[353]
2024 | Journal Article | LibreCat-ID: 54869
Pfnür, H., C. Tegenkamp, S. Sanna, E. Jeckelmann, M. Horn-von Hoegen, U. Bovensiepen, N. Esser, et al. “Atomic Wires on Substrates: Physics between One and Two Dimensions.” Surface Science Reports 79, no. 2 (2024). https://doi.org/10.1016/j.surfrep.2024.100629.
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[352]
2024 | Journal Article | LibreCat-ID: 54866
Diederich, Jonathan, Jennifer Velasquez Rojas, Mohammad Amin Zare Pour, Isaac Azahel Ruiz Alvarado, Agnieszka Paszuk, Rachele Sciotto, Christian Höhn, et al. “Unraveling Electron Dynamics in P-Type Indium Phosphide (100): A Time-Resolved Two-Photon Photoemission Study.” Journal of the American Chemical Society 146, no. 13 (2024): 8949–60. https://doi.org/10.1021/jacs.3c12487.
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[351]
2024 | Journal Article | LibreCat-ID: 54865
Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface.” Physical Review Letters 132, no. 7 (2024). https://doi.org/10.1103/physrevlett.132.076201.
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[350]
2024 | Journal Article | LibreCat-ID: 54868
Groll, Maja, Julius Bürger, Ioannis Caltzidis, Klaus D. Jöns, Wolf Gero Schmidt, Uwe Gerstmann, and Jörg K. N. Lindner. “DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging.” Small, 2024. https://doi.org/10.1002/smll.202311635.
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[349]
2023 | Journal Article | LibreCat-ID: 47997 | OA
Neufeld, Sergej, Uwe Gerstmann, Laura Padberg, Christof Eigner, Gerhard Berth, Christine Silberhorn, Lukas M. Eng, Wolf Gero Schmidt, and Michael Rüsing. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals 13, no. 10 (2023). https://doi.org/10.3390/cryst13101423.
LibreCat | DOI | Download (ext.)
 
[348]
2023 | Journal Article | LibreCat-ID: 49634
Ruiz Alvarado, Isaac Azahel, Mohammad Amin Zare Pour, Thomas Hannappel, and Wolf Gero Schmidt. “Structural Fingerprints in the Reflectance Anisotropy of AlInP(001).” Physical Review B 108, no. 4 (2023). https://doi.org/10.1103/physrevb.108.045410.
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[347]
2023 | Journal Article | LibreCat-ID: 54852
Neufeld, Sergej, Uwe Gerstmann, Laura Padberg, Christof Eigner, Gerhard Berth, Christine Silberhorn, Lukas M. Eng, Wolf Gero Schmidt, and Michael Rüsing. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals 13, no. 10 (2023). https://doi.org/10.3390/cryst13101423.
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[346]
2023 | Journal Article | LibreCat-ID: 54854
Bocchini, Adriana, Yingjie Xie, Wolf Gero Schmidt, and Uwe Gerstmann. “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles.” Crystals 14, no. 1 (2023). https://doi.org/10.3390/cryst14010005.
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[345]
2023 | Journal Article | LibreCat-ID: 54853
Murzakhanov, F. F., M. A. Sadovnikova, G. V. Mamin, S. S. Nagalyuk, H. J. von Bardeleben, Wolf Gero Schmidt, Timur Biktagirov, Uwe Gerstmann, and V. A. Soltamov. “14N Hyperfine and Nuclear Interactions of Axial and Basal NV Centers in 4H-SiC: A High Frequency (94 GHz) ENDOR Study.” Journal of Applied Physics 134, no. 12 (2023). https://doi.org/10.1063/5.0170099.
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[344]
2023 | Journal Article | LibreCat-ID: 54851
Rosenthal, Marta, Timur Biktagirov, Wolf Gero Schmidt, and René Wilhelm. “Synthesis of New Graphene Oxide/TiO2 and TiO2/SiO2 Nanocomposites and Their Evaluation as Photocatalysts.” Catalysis Science & Technology 13, no. 15 (2023): 4367–77. https://doi.org/10.1039/d3cy00461a.
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[343]
2023 | Journal Article | LibreCat-ID: 54850
Meier, Lukas, and Wolf Gero Schmidt. “Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties.” The Journal of Physical Chemistry C 127, no. 4 (2023): 1973–80. https://doi.org/10.1021/acs.jpcc.2c07316.
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[342]
2023 | Journal Article | LibreCat-ID: 43827 | OA
Meier, Armin, Sabuhi Badalov, Timur Biktagirov, Wolf Gero Schmidt, and René Wilhelm. “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation.” Chemistry – A European Journal 29, no. 22 (2023): e202203541. https://doi.org/10.1002/chem.202203541.
LibreCat | Files available | DOI | Download (ext.)
 
[341]
2023 | Journal Article | LibreCat-ID: 45764 | OA
Badalov, Sabuhi, Adriana Bocchini, Rene Wilhelm, A. L. Kozub, Uwe Gerstmann, and Wolf Gero Schmidt. “Rutile, Anatase, Brookite and Titania Thin Film from Hubbard Corrected and Hybrid DFT.” Materials Research Express, n.d. https://doi.org/10.1088/2053-1591/ace0fa.
LibreCat | Files available | DOI | Download (ext.)
 
[340]
2022 | Journal Article | LibreCat-ID: 44088 | OA
Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “A Density-Functional Theory Study of Hole and Defect-Bound Exciton Polarons in Lithium Niobate.” Crystals 12, no. 11 (2022). https://doi.org/10.3390/cryst12111586.
LibreCat | Files available | DOI | WoS
 
[339]
2022 | Journal Article | LibreCat-ID: 54849
Kozub, Agnieszka L., Uwe Gerstmann, and Wolf Gero Schmidt. “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons.” Physica Status Solidi (b) 260, no. 2 (2022). https://doi.org/10.1002/pssb.202200453.
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[338]
2022 | Book Chapter | LibreCat-ID: 30288
Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” In New Trends in Lithium Niobate: From Bulk to Nanocrystals, edited by Gábor Corradi and László Kovács, 231–48. Basel: MDPI, 2022. https://doi.org/10.3390/books978-3-0365-3339-1.
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[337]
2022 | Journal Article | LibreCat-ID: 37711
Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Bound Polaron Formation in Lithium Niobate from Ab Initio Molecular Dynamics.” Applied Physics A 128 (2022): 480. https://doi.org/10.1007/s00339-022-05577-y.
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[336]
2022 | Journal Article | LibreCat-ID: 33484 | OA
Padberg, Laura, Viktor Quiring, Adriana Bocchini, Matteo Santandrea, Uwe Gerstmann, Wolf Gero Schmidt, Christine Silberhorn, and Christof Eigner. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.” Crystals 12 (2022): 1359. https://doi.org/10.3390/cryst12101359.
LibreCat | DOI | Download (ext.)
 
[335]
2022 | Journal Article | LibreCat-ID: 26627 | OA
Neufeld, Sergej, Arno Schindlmayr, and Wolf Gero Schmidt. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” Journal of Physics: Materials 5, no. 1 (2022). https://doi.org/10.1088/2515-7639/ac3384.
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[334]
2022 | Journal Article | LibreCat-ID: 37656
Glahn, Luis Joel, Isaac Azahel Ruiz Alvarado, Sergej Neufeld, Mohammad Amin Zare Pour, Agnieszka Paszuk, David Ostheimer, Sahar Shekarabi, et al. “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties.” Physica Status Solidi (b) 259, no. 11 (2022). https://doi.org/10.1002/pssb.202200308.
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[333]
2022 | Journal Article | LibreCat-ID: 37710
Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from Density Functional Theory.” ACS Omega 7, no. 23 (2022): 19355–64. https://doi.org/10.1021/acsomega.2c00948.
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[332]
2022 | Journal Article | LibreCat-ID: 37681
Moritz, Dominik Christian, Isaac Azahel Ruiz Alvarado, Mohammad Amin Zare Pour, Agnieszka Paszuk, Tilo Frieß, Erich Runge, Jan P. Hofmann, Thomas Hannappel, Wolf Gero Schmidt, and Wolfram Jaegermann. “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water.” ACS Applied Materials & Interfaces 14, no. 41 (2022): 47255–61. https://doi.org/10.1021/acsami.2c13352.
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[331]
2022 | Journal Article | LibreCat-ID: 37714
Karmo, Marsel, Isaac Azahel Ruiz Alvarado, Wolf Gero Schmidt, and Erich Runge. “Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen.” ACS Omega 7, no. 6 (2022): 5064–68. https://doi.org/10.1021/acsomega.1c06019.
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[330]
2022 | Journal Article | LibreCat-ID: 37713
Murzakhanov, Fadis F., Georgy Vladimirovich Mamin, Sergei Borisovich Orlinskii, Uwe Gerstmann, Wolf Gero Schmidt, Timur Biktagirov, Igor Aharonovich, et al. “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in HBN.” Nano Letters 22, no. 7 (2022): 2718–24. https://doi.org/10.1021/acs.nanolett.1c04610.
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[329]
2022 | Journal Article | LibreCat-ID: 33965 | OA
Bocchini, Adriana, Uwe Gerstmann, Tim Bartley, Hans-Georg Steinrück, Gerald Henkel, and Wolf Gero Schmidt. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials 6 (2022): 105401. https://doi.org/10.1103/PhysRevMaterials.6.105401.
LibreCat | Files available | DOI | Download (ext.)
 
[328]
2022 | Journal Article | LibreCat-ID: 31254
Bocchini, Adriana, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.” Phys. Rev. B 105 (2022): 205118. https://doi.org/10.1103/PhysRevB.105.205118.
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[327]
2021 | Journal Article | LibreCat-ID: 29747
Jurgen von Bardeleben, Hans, Jean-Louis Cantin, Uwe Gerstmann, Wolf Gero Schmidt, and Timur Biktagirov. “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC.” Nano Letters 21, no. 19 (2021): 8119–25. https://doi.org/10.1021/acs.nanolett.1c02564.
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[326]
2021 | Journal Article | LibreCat-ID: 40250
Jain, Mitisha, Uwe Gerstmann, Wolf Gero Schmidt, and Hazem Aldahhak. “Adatom Mediated Adsorption of            <scp>N‐heterocyclic</Scp>            Carbenes on Cu(111) and Au(111).” Journal of Computational Chemistry 43, no. 6 (2021): 413–20. https://doi.org/10.1002/jcc.26801.
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[325]
2021 | Journal Article | LibreCat-ID: 21946 | OA
Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” Crystals 11 (2021): 542. https://doi.org/10.3390/cryst11050542.
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[324]
2021 | Journal Article | LibreCat-ID: 22010
Aldahhak, Hazem, Conor Hogan, Susi Lindner, Stephan Appelfeller, Holger Eisele, Wolf Gero Schmidt, Mario Dähne, Uwe Gerstmann, and Martin Franz. “Electronic Structure of the Si(111)3×3R30∘−B Surface from Theory and Photoemission Spectroscopy.” Physical Review B 103 (2021): 035303. https://doi.org/10.1103/physrevb.103.035303.
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[323]
2021 | Journal Article | LibreCat-ID: 22310
Neufeld, Sergej, Adriana Bocchini, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” Physical Review Materials, 2021. https://doi.org/10.1103/physrevmaterials.5.064407.
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[322]
2021 | Journal Article | LibreCat-ID: 22008
Plaickner, Julian, Eugen Speiser, Christian Braun, Wolf Gero Schmidt, Norbert Esser, and Simone Sanna. “Surface Localized Phonon Modes at the Si(553)-Au Nanowire System.” Physical Review B, 2021. https://doi.org/10.1103/physrevb.103.115441.
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[321]
2021 | Journal Article | LibreCat-ID: 40244
Meier, Lukas, and Wolf Gero Schmidt. “GaInP/AlInP(001) Interfaces from Density Functional Theory.” Physica Status Solidi (b) 259, no. 1 (2021). https://doi.org/10.1002/pssb.202100462.
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[320]
2021 | Journal Article | LibreCat-ID: 22009
Ruiz Alvarado, Isaac Azahel, Marsel Karmo, Erich Runge, and Wolf Gero Schmidt. “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory.” ACS Omega, 2021, 6297–6304. https://doi.org/10.1021/acsomega.0c06019.
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[319]
2021 | Journal Article | LibreCat-ID: 24975
Franz, Martin, Sandhya Chandola, Maximilian Koy, Robert Zielinski, Hazem Aldahhak, Mowpriya Das, Matthias Freitag, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.” Nature Chemistry, 2021, 828–35. https://doi.org/10.1038/s41557-021-00721-2.
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[318]
2021 | Journal Article | LibreCat-ID: 23418 | OA
Kozub, Agnieszka L., Arno Schindlmayr, Uwe Gerstmann, and Wolf Gero Schmidt. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” Physical Review B 104 (2021): 174110. https://doi.org/10.1103/PhysRevB.104.174110.
LibreCat | Files available | DOI | WoS | arXiv
 
[317]
2020 | Journal Article | LibreCat-ID: 40233
Meier, Lukas, Christian Braun, Thomas Hannappel, and Wolf Gero Schmidt. “Band Alignment at Ga                          x                        In                          1–              x                        P/Al                          y                        In                          1–              y                        P Alloy Interfaces from Hybrid Density Functional Theory Calculations.” Physica Status Solidi (b) 258, no. 2 (2020). https://doi.org/10.1002/pssb.202000463.
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[316]
2020 | Journal Article | LibreCat-ID: 17067
Speiser, Eugen, Norbert Esser, Benedikt Halbig, Jean Geurts, Wolf Gero Schmidt, and Simone Sanna. “Vibrational Raman Spectroscopy on Adsorbate-Induced Low-Dimensional Surface Structures.” Surface Science Reports 75, no. 1 (2020). https://doi.org/10.1016/j.surfrep.2020.100480.
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[315]
2020 | Journal Article | LibreCat-ID: 19190 | OA
Schmidt, Falko, Agnieszka L. Kozub, Timur Biktagirov, Christof Eigner, Christine Silberhorn, Arno Schindlmayr, Wolf Gero Schmidt, and Uwe Gerstmann. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” Physical Review Research 2, no. 4 (2020). https://doi.org/10.1103/PhysRevResearch.2.043002.
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[314]
2020 | Journal Article | LibreCat-ID: 29744
Rosenthal, Marta, Jörg Lindner, Uwe Gerstmann, Armin Meier, Wolf Gero Schmidt, and René Wilhelm. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.” RSC Advances 10, no. 70 (2020): 42930–37. https://doi.org/10.1039/d0ra08749a.
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[313]
2020 | Journal Article | LibreCat-ID: 17066
Aldahhak, Hazem, Paulina Powroźnik, Piotr Pander, Wiesław Jakubik, Fernando B. Dias, Wolf Gero Schmidt, Uwe Gerstmann, and Maciej Krzywiecki. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” The Journal of Physical Chemistry C, no. 124 (2020): 6090–6102. https://doi.org/10.1021/acs.jpcc.9b11116.
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[312]
2020 | Journal Article | LibreCat-ID: 17068
Braun, Christian, Sergej Neufeld, Uwe Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, and Wolf Gero Schmidt. “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.” Physical Review Letters 124, no. 14 (2020). https://doi.org/10.1103/physrevlett.124.146802.
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[311]
2020 | Journal Article | LibreCat-ID: 17069
Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research 2, no. 2 (2020). https://doi.org/10.1103/physrevresearch.2.022024.
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[310]
2020 | Journal Article | LibreCat-ID: 19194
Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research, 2020. https://doi.org/10.1103/physrevresearch.2.022024.
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[309]
2020 | Journal Article | LibreCat-ID: 19193
Niederhausen, Jens, Rowan W. MacQueen, Klaus Lips, Hazem Aldahhak, Wolf Gero Schmidt, and Uwe Gerstmann. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” Langmuir, 2020, 9099–9113. https://doi.org/10.1021/acs.langmuir.0c01154.
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[308]
2020 | Journal Article | LibreCat-ID: 19654
Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” ACS Omega, 2020, 24057–63. https://doi.org/10.1021/acsomega.0c03483.
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[307]
2020 | Journal Article | LibreCat-ID: 17070
Navickas, Marius, Laisvydas Giriūnas, Vidmantas Kalendra, Timur Biktagirov, Uwe Gerstmann, Wolf Gero Schmidt, Mirosław Mączka, Andreas Pöppl, Jūras Banys, and Mantas Šimėnas. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [NH4][Zn(HCOO)3] Hybrid Formate Framework.” Physical Chemistry Chemical Physics 22 (2020): 8513–21. https://doi.org/10.1039/d0cp01612h.
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[306]
2020 | Journal Article | LibreCat-ID: 19189 | OA
Badalov, Sabuhi, René Wilhelm, and Wolf Gero Schmidt. “Photocatalytic Properties of            Graphene‐supported            Titania Clusters from            Density‐functional            Theory.” Journal of Computational Chemistry, 2020, 1921–30. https://doi.org/10.1002/jcc.26363.
LibreCat | Files available | DOI | Download (ext.)
 
[305]
2020 | Journal Article | LibreCat-ID: 20682
Bocchini, Adriana, Christof Eigner, Christine Silberhorn, Wolf Gero Schmidt, and Uwe Gerstmann. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.” Phys. Rev. Materials 4 (2020): 124402. https://doi.org/10.1103/PhysRevMaterials.4.124402.
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[304]
2019 | Journal Article | LibreCat-ID: 10014 | OA
Schmidt, Falko, Arthur Riefer, Wolf Gero Schmidt, Arno Schindlmayr, Mirco Imlau, Florian Dobener, Nils Mengel, Sangam Chatterjee, and Simone Sanna. “Quasiparticle and Excitonic Effects in the Optical Response of KNbO3.” Physical Review Materials 3, no. 5 (2019). https://doi.org/10.1103/PhysRevMaterials.3.054401.
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[303]
2019 | Journal Article | LibreCat-ID: 29746
Nicholson, C. W., M. Puppin, A. Lücke, Uwe Gerstmann, Marvin Krenz, Wolf Gero Schmidt, L. Rettig, R. Ernstorfer, and M. Wolf. “Excited-State Band Mapping and Momentum-Resolved Ultrafast Population Dynamics in In/Si(111) Nanowires Investigated with XUV-Based Time- and Angle-Resolved Photoemission Spectroscopy.” Physical Review B 99, no. 15 (2019). https://doi.org/10.1103/physrevb.99.155107.
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[302]
2019 | Journal Article | LibreCat-ID: 10015
Dues, Christof, Wolf Gero Schmidt, and Simone Sanna. “Water Splitting Reaction at Polar Lithium Niobate Surfaces.” ACS Omega, 2019, 3850–59. https://doi.org/10.1021/acsomega.8b03271.
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[301]
2019 | Journal Article | LibreCat-ID: 13365 | OA
Neufeld, Sergej, Adriana Bocchini, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” Journal of Physics: Materials 2 (2019): 045003. https://doi.org/10.1088/2515-7639/ab29ba.
LibreCat | Files available | DOI | WoS
 
[300]
2019 | Journal Article | LibreCat-ID: 13429 | OA
Bocchini, Adriana, Sergej Neufeld, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” Journal of Physics: Condensed Matter 31 (2019): 385401. https://doi.org/10.1088/1361-648x/ab295c.
LibreCat | DOI | Download (ext.)
 
[299]
2018 | Journal Article | LibreCat-ID: 13407
Naumova, Maria, Dmitry Khakhulin, Mateusz Rebarz, Martin Rohrmüller, Benjamin Dicke, Mykola Biednov, Alexander Britz, et al. “Structural Dynamics upon Photoexcitation-Induced Charge Transfer in a Dicopper(i)–Disulfide Complex.” Physical Chemistry Chemical Physics, 2018, 6274–86. https://doi.org/10.1039/c7cp04880g.
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[298]
2018 | Journal Article | LibreCat-ID: 13409
Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Calculation of Spin-Spin Zero-Field Splitting within Periodic Boundary Conditions: Towards All-Electron Accuracy.” Physical Review B 97, no. 11 (2018). https://doi.org/10.1103/physrevb.97.115135.
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[297]
2018 | Journal Article | LibreCat-ID: 13410 | OA
Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Erratum: Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory [Phys. Rev. Materials 1, 034401 (2017)].” Physical Review Materials 2, no. 1 (2018). https://doi.org/10.1103/PhysRevMaterials.2.019902.
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[296]
2018 | Journal Article | LibreCat-ID: 13411
Halbig, B., M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola, et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface Reconstruction.” Physical Review B 97, no. 3 (2018). https://doi.org/10.1103/physrevb.97.035412.
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[295]
2018 | Journal Article | LibreCat-ID: 13413
Seino, Kaori, Simone Sanna, and Wolf Gero Schmidt. “Temperature Stabilizes Rough Au/Ge(001) Surface Reconstructions.” Surface Science 667 (2018): 101–4. https://doi.org/10.1016/j.susc.2017.10.005.
LibreCat | DOI
 
[294]
2018 | Journal Article | LibreCat-ID: 13430
Lichtenstein, T., Z. Mamiyev, Christian Braun, S. Sanna, Wolf Gero Schmidt, C. Tegenkamp, and H. Pfnür. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.” Physical Review B 97, no. 16 (2018). https://doi.org/10.1103/physrevb.97.165421.
LibreCat | DOI
 
[293]
2018 | Journal Article | LibreCat-ID: 10013
Nicholson, C. W., A. Lücke, Wolf Gero Schmidt, M. Puppin, L. Rettig, R. Ernstorfer, and M. Wolf. “Beyond the Molecular Movie: Dynamics of Bands and Bonds during a Photoinduced Phase Transition.” Science, 2018, 821–25. https://doi.org/10.1126/science.aar4183.
LibreCat | DOI
 
[292]
2018 | Journal Article | LibreCat-ID: 10016
Paszkiewicz, Mateusz, Timur Biktagirov, Hazem Aldahhak, Francesco Allegretti, Eva Rauls, Wolfgang Schöfberger, Wolf Gero Schmidt, Johannes V. Barth, Uwe Gerstmann, and Florian Klappenberger. “Unraveling the Oxidation and Spin State of Mn–Corrole through X-Ray Spectroscopy and Quantum Chemical Analysis.” The Journal of Physical Chemistry Letters, 2018, 6412–20. https://doi.org/10.1021/acs.jpclett.8b02525.
LibreCat | DOI
 
[291]
2018 | Journal Article | LibreCat-ID: 10019
Aldahhak, Hazem, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A. C. Papageorgiou, Y.-Q. Zhang, et al. “Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111).” Chemistry - A European Journal, 2018, 6787–97. https://doi.org/10.1002/chem.201705921.
LibreCat | DOI
 
[290]
2018 | Journal Article | LibreCat-ID: 4769
Rüsing, Michael, Sergej Neufeld, Julian Brockmeier, Christof Eigner, P. Mackwitz, K. Spychala, Christine Silberhorn, et al. “Imaging of 180∘ Ferroelectric Domain Walls in Uniaxial Ferroelectrics by Confocal Raman Spectroscopy: Unraveling the Contrast Mechanism.” Physical Review Materials 2, no. 10 (2018). https://doi.org/10.1103/physrevmaterials.2.103801.
LibreCat | DOI
 
[289]
2018 | Journal Article | LibreCat-ID: 17065
Esser, Norbert, and Wolf Gero Schmidt. “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution.” Physica Status Solidi (b), no. 256 (2018). https://doi.org/10.1002/pssb.201800314.
LibreCat | DOI
 
[288]
2018 | Journal Article | LibreCat-ID: 10018
Schmidt, Claudia, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, Daniel Berghoff, Torsten Meier, et al. “Signatures of Transient Wannier-Stark Localization in Bulk Gallium Arsenide.” Nature Communications 9 (2018). https://doi.org/10.1038/s41467-018-05229-x.
LibreCat | DOI
 
[287]
2018 | Journal Article | LibreCat-ID: 13405
Müller, Patrick, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer, and Thomas D. Kühne. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” Journal of Computational Chemistry, 2018, 712–16. https://doi.org/10.1002/jcc.25641.
LibreCat | DOI
 
[286]
2018 | Journal Article | LibreCat-ID: 13406
Mamiyev, Z., T. Lichtenstein, C. Tegenkamp, Christian Braun, Wolf Gero Schmidt, S. Sanna, and H. Pfnür. “Plasmon Spectroscopy: Robust Metallicity of Au Wires on Si(557) upon Oxidation.” Physical Review Materials 2, no. 6 (2018). https://doi.org/10.1103/physrevmaterials.2.066002.
LibreCat | DOI
 
[285]
2018 | Journal Article | LibreCat-ID: 13403
Biktagirov, Timur, Wolf Gero Schmidt, Uwe Gerstmann, Boris Yavkin, Sergei Orlinskii, Pavel Baranov, Vladimir Dyakonov, and Victor Soltamov. “Polytypism Driven Zero-Field Splitting of Silicon Vacancies in 6H-SiC.” Physical Review B 98, no. 19 (2018). https://doi.org/10.1103/physrevb.98.195204.
LibreCat | DOI
 
[284]
2018 | Journal Article | LibreCat-ID: 13404
Braun, Christian, Uwe Gerstmann, and Wolf Gero Schmidt. “Spin Pairing versus Spin Chains at Si(553)-Au Surfaces.” Physical Review B 98, no. 12 (2018). https://doi.org/10.1103/physrevb.98.121402.
LibreCat | DOI
 
[283]
2017 | Journal Article | LibreCat-ID: 7481
Riefer, Arthur, Nils Weber, Johannes Mund, Dmitri R. Yakovlev, Manfred Bayer, Arno Schindlmayr, Cedrik Meier, and Wolf Gero Schmidt. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” Journal of Physics: Condensed Matter 29, no. 21 (2017). https://doi.org/10.1088/1361-648x/aa6b2a.
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[282]
2017 | Journal Article | LibreCat-ID: 13412
Konieczna, Dagny D., Harry Biller, Matthias Witte, Wolf Gero Schmidt, Adam Neuba, and René Wilhelm. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.” Tetrahedron, 2017, 142–49. https://doi.org/10.1016/j.tet.2017.11.053.
LibreCat | DOI
 
[281]
2017 | Journal Article | LibreCat-ID: 13414
Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for the Second-Harmonic Generation in Zn Chalcogenides.” Physical Review B 96, no. 23 (2017). https://doi.org/10.1103/physrevb.96.235206.
LibreCat | DOI
 
[280]
2017 | Journal Article | LibreCat-ID: 13415
Braun, Christian, Conor Hogan, Sandhya Chandola, Norbert Esser, Simone Sanna, and Wolf Gero Schmidt. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” Physical Review Materials 1, no. 5 (2017). https://doi.org/10.1103/physrevmaterials.1.055002.
LibreCat | DOI
 
[279]
2017 | Journal Article | LibreCat-ID: 13416 | OA
Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials 1, no. 5 (2017). https://doi.org/10.1103/PhysRevMaterials.1.054406.
LibreCat | Files available | DOI | WoS
 
[278]
2017 | Journal Article | LibreCat-ID: 13417
Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, 2276–82. https://doi.org/10.1002/jcc.24878.
LibreCat | DOI
 
[277]
2017 | Journal Article | LibreCat-ID: 13418
Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” Journal of Physics: Condensed Matter, 2017. https://doi.org/10.1088/1361-648x/aa818d.
LibreCat | DOI
 
[276]
2017 | Journal Article | LibreCat-ID: 13419
Frigge, T., B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” Nature 544 (2017): 207–11. https://doi.org/10.1038/nature21432.
LibreCat | DOI
 
[275]
2017 | Journal Article | LibreCat-ID: 13420
Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron Transport through Molecular Wires in Open Quantum Systems.” Journal of Computational Chemistry 38 (2017): 1685–92. https://doi.org/10.1002/jcc.24812.
LibreCat | DOI
 
[274]
2017 | Journal Article | LibreCat-ID: 13422
Witte, Matthias, Martin Rohrmüller, Uwe Gerstmann, Gerald Henkel, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.” Journal of Computational Chemistry, 2017, 1752–61. https://doi.org/10.1002/jcc.24798.
LibreCat | DOI
 
[273]
2017 | Journal Article | LibreCat-ID: 13423
Tebi, Stefano, Mateusz Paszkiewicz, Hazem Aldahhak, Francesco Allegretti, Sabrina Gonglach, Michael Haas, Mario Waser, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.” ACS Nano, 2017, 3383–91. https://doi.org/10.1021/acsnano.7b00766.
LibreCat | DOI
 
[272]
2017 | Journal Article | LibreCat-ID: 13424
Aldahhak, Hazem, M. Paszkiewicz, F. Allegretti, D. A. Duncan, S. Tebi, P. S. Deimel, P. Casado Aguilar, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” The Journal of Physical Chemistry C 121 (2017): 2192–2200. https://doi.org/10.1021/acs.jpcc.6b09935.
LibreCat | DOI
 
[271]
2017 | Journal Article | LibreCat-ID: 13425
Rohrmüller, M., Wolf Gero Schmidt, and Uwe Gerstmann. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” Physical Review B 95, no. 12 (2017). https://doi.org/10.1103/physrevb.95.125310.
LibreCat | DOI
 
[270]
2017 | Journal Article | LibreCat-ID: 13426
Edler, F., I. Miccoli, J. P. Stöckmann, H. Pfnür, Christian Braun, Sergej Neufeld, S. Sanna, Wolf Gero Schmidt, and C. Tegenkamp. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.” Physical Review B 95, no. 12 (2017). https://doi.org/10.1103/physrevb.95.125409.
LibreCat | DOI
 
[269]
2017 | Journal Article | LibreCat-ID: 13427
Nozaki, Daijiro, Andreas Lücke, and Wolf Gero Schmidt. “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing.” The Journal of Physical Chemistry Letters, 2017, 727–32. https://doi.org/10.1021/acs.jpclett.6b02989.
LibreCat | DOI
 
[268]
2017 | Journal Article | LibreCat-ID: 10020
Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” Physical Review B, 2017. https://doi.org/10.1103/physrevb.95.155310.
LibreCat | DOI
 
[267]
2017 | Journal Article | LibreCat-ID: 10021 | OA
Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials 1, no. 3 (2017). https://doi.org/10.1103/PhysRevMaterials.1.034401.
LibreCat | Files available | DOI | WoS
 
[266]
2017 | Journal Article | LibreCat-ID: 10023 | OA
Schmidt, Falko, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” Advances in Materials Science and Engineering 2017 (2017). https://doi.org/10.1155/2017/3981317.
LibreCat | Files available | DOI | WoS
 
[265]
2016 | Journal Article | LibreCat-ID: 13458
Liebhaber, M., B. Halbig, U. Bass, J. Geurts, Sergej Neufeld, S. Sanna, Wolf Gero Schmidt, et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface Studied by Raman Spectroscopy and First-Principles Calculations.” Physical Review B 94, no. 23 (2016). https://doi.org/10.1103/physrevb.94.235304.
LibreCat | DOI
 
[264]
2016 | Journal Article | LibreCat-ID: 10024 | OA
Riefer, Arthur, Michael Friedrich, Simone Sanna, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” Physical Review B 93, no. 7 (2016). https://doi.org/10.1103/PhysRevB.93.075205.
LibreCat | Files available | DOI | WoS
 
[263]
2016 | Journal Article | LibreCat-ID: 10025
Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” Physica Status Solidi B 253, no. 4 (2016): 683–89. https://doi.org/10.1002/pssb.201552576.
LibreCat | Files available | DOI | WoS
 
[262]
2016 | Journal Article | LibreCat-ID: 13475
Timmer, F., R. Oelke, C. Dues, S. Sanna, Wolf Gero Schmidt, M. Franz, S. Appelfeller, M. Dähne, and J. Wollschläger. “Strain-Induced Quasi-One-Dimensional Rare-Earth Silicide Structures on Si(111).” Physical Review B 94, no. 20 (2016). https://doi.org/10.1103/physrevb.94.205431.
LibreCat | DOI
 
[261]
2016 | Journal Article | LibreCat-ID: 13476
Vollmers, Nora Jenny, Patrick Müller, Alexander Hoffmann, Sonja Herres-Pawlis, Martin Rohrmüller, Wolf Gero Schmidt, Uwe Gerstmann, and Matthias Bauer. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.” Inorganic Chemistry 55 (2016): 11694–706. https://doi.org/10.1021/acs.inorgchem.6b01704.
LibreCat | DOI
 
[260]
2016 | Journal Article | LibreCat-ID: 13477
Witte, Matthias, Benjamin Grimm-Lebsanft, Arne Goos, Stephan Binder, Michael Rübhausen, Martin Bernard, Adam Neuba, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.” Journal of Computational Chemistry 37, no. 23–24 (2016): 2181–92. https://doi.org/10.1002/jcc.24439.
LibreCat | DOI
 
[259]
2016 | Journal Article | LibreCat-ID: 13478
Speiser, E., N. Esser, S. Wippermann, and Wolf Gero Schmidt. “Surface Vibrational Raman Modes of In:Si(111)(4×1)and(8×2)Nanowires.” Physical Review B 94, no. 7 (2016). https://doi.org/10.1103/physrevb.94.075417.
LibreCat | DOI
 
[258]
2016 | Journal Article | LibreCat-ID: 13479
Lücke, Andreas, Frank Ortmann, Michel Panhans, Simone Sanna, Eva Rauls, Uwe Gerstmann, and Wolf Gero Schmidt. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.” The Journal of Physical Chemistry B 120 (2016): 5572–80. https://doi.org/10.1021/acs.jpcb.6b03598.
LibreCat | DOI
 
[257]
2016 | Journal Article | LibreCat-ID: 13480
Paulheim, A., C. Marquardt, Hazem Aldahhak, E. Rauls, Wolf Gero Schmidt, and M. Sokolowski. “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces.” The Journal of Physical Chemistry C 10 (2016): 11926–37. https://doi.org/10.1021/acs.jpcc.6b01956.
LibreCat | DOI
 
[256]
2016 | Journal Article | LibreCat-ID: 13481
Jeckelmann, Eric, Simone Sanna, Wolf Gero Schmidt, Eugen Speiser, and Norbert Esser. “Grand Canonical Peierls Transition in In/Si(111).” Physical Review B 93, no. 24 (2016). https://doi.org/10.1103/physrevb.93.241407.
LibreCat | DOI
 
[255]
2016 | Journal Article | LibreCat-ID: 13485
Sanna, S., C. Dues, Wolf Gero Schmidt, F. Timmer, J. Wollschläger, M. Franz, S. Appelfeller, and M. Dähne. “Rare-Earth Silicide Thin Films on the Si(111) Surface.” Physical Review B 93, no. 19 (2016). https://doi.org/10.1103/physrevb.93.195407.
LibreCat | DOI
 
[254]
2016 | Journal Article | LibreCat-ID: 13488
Miccoli, I., F. Edler, H. Pfnür, S. Appelfeller, M. Dähne, K. Holtgrewe, S. Sanna, Wolf Gero Schmidt, and C. Tegenkamp. “Atomic Size Effects Studied by Transport in Single Silicide Nanowires.” Physical Review B, 2016. https://doi.org/10.1103/physrevb.93.125412.
LibreCat | DOI
 
[253]
2016 | Journal Article | LibreCat-ID: 13491
Schöfberger, Wolfgang, Felix Faschinger, Samir Chattopadhyay, Snehadri Bhakta, Biswajit Mondal, Johannes A. A. W. Elemans, Stefan Müllegger, et al. “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water.” Angewandte Chemie International Edition, 2016, 2350–55. https://doi.org/10.1002/anie.201508404.
LibreCat | DOI
 
[252]
2016 | Journal Article | LibreCat-ID: 13492
Tebi, Stefano, Hazem Aldahhak, Giulia Serrano, Wolfgang Schöfberger, Eva Rauls, Wolf Gero Schmidt, Reinhold Koch, and Stefan Müllegger. “Manipulation Resolves Non-Trivial Structure of Corrole Monolayer on Ag(111).” Nanotechnology 27 (2016). https://doi.org/10.1088/0957-4484/27/2/025704.
LibreCat | DOI
 
[251]
2016 | Journal Article | LibreCat-ID: 13815
Paulheim, A., C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, Hazem Aldahhak, E. Rauls, and Wolf Gero Schmidt. “Surface Induced Vibrational Modes in the Fluorescence Spectra of PTCDA Adsorbed on the KCl(100) and NaCl(100) Surfaces.” Physical Chemistry Chemical Physics 18 (2016): 32891–902. https://doi.org/10.1039/c6cp05661j.
LibreCat | DOI
 
[250]
2016 | Journal Article | LibreCat-ID: 13816
Yeom, Han Woong, Deok Mahn Oh, Stefan Wippermann, and Wolf Gero Schmidt. “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array.” ACS Nano 10 (2016): 810–14. https://doi.org/10.1021/acsnano.5b05925.
LibreCat | DOI
 
[249]
2016 | Journal Article | LibreCat-ID: 10026
Rüsing, Michael, Simone Sanna, Sergej Neufeld, Gerhard Berth, Wolf Gero Schmidt, Artur Zrenner, H. Yu, Y. Wang, and H. Zhang. “Vibrational Properties of LiNb1−xTaxO3 Mixed Crystals.” Physical Review B, 2016. https://doi.org/10.1103/physrevb.93.184305.
LibreCat | DOI
 
[248]
2015 | Journal Article | LibreCat-ID: 10027
Landmann, M., E. Rauls, Wolf Gero Schmidt, M. D. Neumann, E. Speiser, and N. Esser. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.” Physical Review B, 2015. https://doi.org/10.1103/physrevb.91.035302.
LibreCat | DOI
 
[247]
2015 | Journal Article | LibreCat-ID: 10029
Braun, Christian, Simone Sanna, and Wolf Gero Schmidt. “Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces.” The Journal of Physical Chemistry C, 2015, 9342–46. https://doi.org/10.1021/acs.jpcc.5b00894.
LibreCat | DOI
 
[246]
2015 | Journal Article | LibreCat-ID: 10030
Friedrich, Michael, Arthur Riefer, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” Journal of Physics: Condensed Matter 27, no. 38 (2015). https://doi.org/10.1088/0953-8984/27/38/385402.
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[245]
2015 | Journal Article | LibreCat-ID: 10031
Li, Yanlu, Wolf Gero Schmidt, and Simone Sanna. “Defect Complexes in CongruentLiNbO3and Their Optical Signatures.” Physical Review B, 2015. https://doi.org/10.1103/physrevb.91.174106.
LibreCat | DOI
 
[244]
2015 | Journal Article | LibreCat-ID: 10033
Sanna, S., C. Dues, and Wolf Gero Schmidt. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.” Computational Materials Science, 2015, 145–50. https://doi.org/10.1016/j.commatsci.2015.03.025.
LibreCat | DOI
 
[243]
2015 | Journal Article | LibreCat-ID: 13493
Müllegger, Stefan, Eva Rauls, Uwe Gerstmann, Stefano Tebi, Giulia Serrano, Stefan Wiespointner-Baumgarthuber, Wolf Gero Schmidt, and Reinhold Koch. “Mechanism for Nuclear and Electron Spin Excitation by Radio Frequency Current.” Physical Review B 92, no. 22 (2015). https://doi.org/10.1103/physrevb.92.220418.
LibreCat | DOI
 
[242]
2015 | Journal Article | LibreCat-ID: 13494
Aldahhak, Hazem, Wolf Gero Schmidt, and E. Rauls. “Single PTCDA Molecules on Planar and Stepped KCl and NaCl(100) Surfaces.” Surface Science, 2015, 278–81. https://doi.org/10.1016/j.susc.2015.01.013.
LibreCat | DOI
 
[241]
2015 | Journal Article | LibreCat-ID: 13495
Aldahhak, Hazem, E. Rauls, and Wolf Gero Schmidt. “Diindenoperylene Adsorption on Cu(111) Studied with Density-Functional Theory.” Surface Science, 2015, 260–65. https://doi.org/10.1016/j.susc.2015.03.007.
LibreCat | DOI
 
[240]
2015 | Journal Article | LibreCat-ID: 13496
Edler, F., I. Miccoli, S. Demuth, H. Pfnür, S. Wippermann, A. Lücke, Wolf Gero Schmidt, and C. Tegenkamp. “Interwire Coupling ForIn(4×1)/Si(111) Probed by Surface Transport.” Physical Review B 92, no. 8 (2015). https://doi.org/10.1103/physrevb.92.085426.
LibreCat | DOI
 
[239]
2015 | Journal Article | LibreCat-ID: 13497
Baghbanpourasl, Amirreza, Wolf Gero Schmidt, Mariella Denk, Christoph Cobet, Michael Hohage, Peter Zeppenfeld, and Kurt Hingerl. “Water Adsorbate Influence on the Cu(110) Surface Optical Response.” Surface Science 641 (2015): 231–36. https://doi.org/10.1016/j.susc.2015.07.020.
LibreCat | DOI
 
[238]
2015 | Journal Article | LibreCat-ID: 13498
Rohrmüller, Martin, Alexander Hoffmann, Christian Thierfelder, Sonja Herres-Pawlis, and Wolf Gero Schmidt. “The Cu2O2torture Track for a Real-Life System: [Cu2(Btmgp)2O2]2+oxo and Peroxo Species in Density Functional Calculations†.” Journal of Computational Chemistry 36, no. 21–22 (2015): 1672–85. https://doi.org/10.1002/jcc.23983.
LibreCat | DOI
 
[237]
2015 | Journal Article | LibreCat-ID: 13499
Thissen, Peter, Ehud Fuchs, Katy Roodenko, Tatiana Peixoto, Ben Batchelor, Dennis Smith, Wolf Gero Schmidt, and Yves Chabal. “Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol.” The Journal of Physical Chemistry C 119 (2015): 16947–53. https://doi.org/10.1021/acs.jpcc.5b03816.
LibreCat | DOI
 
[236]
2015 | Journal Article | LibreCat-ID: 13500
Lücke, A., Wolf Gero Schmidt, E. Rauls, F. Ortmann, and Uwe Gerstmann. “Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT.” The Journal of Physical Chemistry B 119 (2015): 6481–91. https://doi.org/10.1021/acs.jpcb.5b03615.
LibreCat | DOI
 
[235]
2015 | Journal Article | LibreCat-ID: 13502
Klein, C., N. J. Vollmers, Uwe Gerstmann, P. Zahl, D. Lükermann, G. Jnawali, H. Pfnür, et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms into Bi(111) Films.” Physical Review B 91, no. 19 (2015). https://doi.org/10.1103/physrevb.91.195441.
LibreCat | DOI
 
[234]
2015 | Journal Article | LibreCat-ID: 13505
Aldahhak, Hazem, S. Matencio, E. Barrena, C. Ocal, Wolf Gero Schmidt, and E. Rauls. “Structure Formation in Diindenoperylene Thin Films on Copper(111).” Physical Chemistry Chemical Physics 17 (2015): 8776–83. https://doi.org/10.1039/c4cp05271d.
LibreCat | DOI
 
[233]
2015 | Journal Article | LibreCat-ID: 13506
Sanson, A., A. Zaltron, N. Argiolas, C. Sada, M. Bazzan, Wolf Gero Schmidt, and S. Sanna. “Polaronic Deformation at TheFe2+/3+impurity Site InFe:LiNbO3crystals.” Physical Review B 91 (2015). https://doi.org/10.1103/physrevb.91.094109.
LibreCat | DOI
 
[232]
2015 | Journal Article | LibreCat-ID: 13507
Landmann, M., E. Rauls, Wolf Gero Schmidt, M. D. Neumann, E. Speiser, and N. Esser. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.” Physical Review B 91 (2015). https://doi.org/10.1103/physrevb.91.035302.
LibreCat | DOI
 
[231]
2015 | Journal Article | LibreCat-ID: 13818
Neuba, Adam, Martin Rohrmüller, Rebecca Hölscher, Wolf Gero Schmidt, and Gerald Henkel. “A Panel of Peralkylated Sulfur–Guanidine Type Bases: Novel pro-Ligands for Use in Biomimetic Coordination Chemistry.” Inorganica Chimica Acta 430 (2015): 225–38. https://doi.org/10.1016/j.ica.2015.03.015.
LibreCat | DOI
 
[230]
2015 | Journal Article | LibreCat-ID: 4332
Sanna, Simone, Sergej Neufeld, Michael Rüsing, Gerhard Berth, Artur Zrenner, and Wolf Gero Schmidt. “Raman Scattering Efficiency in LiTaO3 and LiNbO3 Crystals.” Physical Review B 91, no. 22 (2015). https://doi.org/10.1103/physrevb.91.224302.
LibreCat | DOI
 
[229]
2014 | Journal Article | LibreCat-ID: 10035
Li, Yanlu, Simone Sanna, and Wolf Gero Schmidt. “Modeling Intrinsic Defects in LiNbO3 within the Slater-Janak Transition State Model.” The Journal of Chemical Physics, 2014. https://doi.org/10.1063/1.4883737.
LibreCat | DOI
 
[228]
2014 | Journal Article | LibreCat-ID: 10036
Hölscher, Rebecca, Wolf Gero Schmidt, and Simone Sanna. “Modeling LiNbO3 Surfaces at Ambient Conditions.” The Journal of Physical Chemistry C, 2014, 10213–20. https://doi.org/10.1021/jp502936f.
LibreCat | DOI
 
[227]
2014 | Journal Article | LibreCat-ID: 13508
Guo, Q., A. Paulheim, M. Sokolowski, Hazem Aldahhak, E. Rauls, and Wolf Gero Schmidt. “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface.” The Journal of Physical Chemistry C 118 (2014): 29911–18. https://doi.org/10.1021/jp509663s.
LibreCat | DOI
 
[226]
2014 | Journal Article | LibreCat-ID: 13509
Oh, Deok Mahn, S. Wippermann, Wolf Gero Schmidt, and Han Woong Yeom. “Oxygen Adsorbates on the Si(111)4×1-In Metallic Atomic Wire: Scanning Tunneling Microscopy and Density-Functional Theory Calculations.” Physical Review B 90, no. 15 (2014). https://doi.org/10.1103/physrevb.90.155432.
LibreCat | DOI
 
[225]
2014 | Journal Article | LibreCat-ID: 13510
Hoffmann, Alexander, Martin Rohrmüller, Anton Jesser, Ines dos Santos Vieira, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “Geometrical and Optical Benchmarking of Copper(II) Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation Theory (Part II).” Journal of Computational Chemistry 35, no. 29–30 (2014): 2146–61. https://doi.org/10.1002/jcc.23740.
LibreCat | DOI
 
[224]
2014 | Journal Article | LibreCat-ID: 13511
Landmann, M, T Köhler, E Rauls, T Frauenheim, and Wolf Gero Schmidt. “The Atomic Structure of Ternary Amorphous TixSi1−xO2hybrid Oxides.” Journal of Physics: Condensed Matter 26 (2014). https://doi.org/10.1088/0953-8984/26/25/253201.
LibreCat | DOI
 
[223]
2014 | Journal Article | LibreCat-ID: 13512
Sanna, Simone, Wolf Gero Schmidt, and Peter Thissen. “Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001).” The Journal of Physical Chemistry C 118 (2014): 8007–13. https://doi.org/10.1021/jp500170t.
LibreCat | DOI
 
[222]
2014 | Journal Article | LibreCat-ID: 13513
Gerstmann, Uwe, N. J. Vollmers, A. Lücke, M. Babilon, and Wolf Gero Schmidt. “Rashba Splitting and Relativistic Energy Shifts in In/Si(111) Nanowires.” Physical Review B 89, no. 16 (2014). https://doi.org/10.1103/physrevb.89.165431.
LibreCat | DOI
 
[221]
2014 | Journal Article | LibreCat-ID: 13514
Li, Yanlu, Wolf Gero Schmidt, and S. Sanna. “IntrinsicLiNbO3point Defects from Hybrid Density Functional Calculations.” Physical Review B 89, no. 9 (2014). https://doi.org/10.1103/physrevb.89.094111.
LibreCat | DOI
 
[220]
2014 | Journal Article | LibreCat-ID: 13515
Sanna, S., R. Hölscher, and Wolf Gero Schmidt. “Temperature Dependent LiNbO3(0001): Surface Reconstruction and Surface Charge.” Applied Surface Science, 2014, 70–78. https://doi.org/10.1016/j.apsusc.2014.01.104.
LibreCat | DOI
 
[219]
2014 | Journal Article | LibreCat-ID: 13516
Sanna, S., Wolf Gero Schmidt, S. Rode, S. Klassen, and A. Kühnle. “Unraveling TheLiNbO3X-Cut Surface by Atomic Force Microscopy and Density Functional Theory.” Physical Review B 89, no. 7 (2014). https://doi.org/10.1103/physrevb.89.075403.
LibreCat | DOI
 
[218]
2013 | Book Chapter | LibreCat-ID: 18475
Riefer, Arthur, Martin Rohrmüller, Marc Landmann, Simone Sanna, Eva Rauls, Nora Jenny Vollmers, Rebecca Hölscher, et al. “Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.” In High Performance Computing in Science and Engineering ‘13, edited by Wolfgang E. Nagel, Dietmar H. Kröner, and Michael M. Resch, 93–104. Transactions of the High Performance Computing Center, Stuttgart. Cham: Springer, 2013. https://doi.org/10.1007/978-3-319-02165-2_8.
LibreCat | Files available | DOI | WoS
 
[217]
2013 | Journal Article | LibreCat-ID: 13517
Jesser, Anton, Martin Rohrmüller, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation Theory†.” Journal of Computational Chemistry 35, no. 1–2 (2013): 1–17. https://doi.org/10.1002/jcc.23449.
LibreCat | DOI
 
[216]
2013 | Journal Article | LibreCat-ID: 13518
Frigge, T., S. Wall, B. Krenzer, St. Wippermann, S. Sanna, F. Klasing, A. Hanisch-Blicharski, M. Kammler, Wolf Gero Schmidt, and M. Horn-von Hoegen. “Friggeet Al.Reply:” Physical Review Letters 111 (2013): 149602. https://doi.org/10.1103/physrevlett.111.149602.
LibreCat | DOI
 
[215]
2013 | Journal Article | LibreCat-ID: 13521
Sanna, S., S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi, H. Yamada, Wolf Gero Schmidt, and A. Kühnle. “Charge Compensation by Long-Period Reconstruction in Strongly Polar Lithium Niobate Surfaces.” Physical Review B 88 (2013). https://doi.org/10.1103/physrevb.88.115422.
LibreCat | DOI
 
[214]
2013 | Journal Article | LibreCat-ID: 13522
Aldahhak, Hazem, Wolf Gero Schmidt, and E. Rauls. “Adsorption of PTCDA on NaCl(100) and KCl(100).” Surface Science 617 (2013): 242–48. https://doi.org/10.1016/j.susc.2013.08.003.
LibreCat | DOI
 
[213]
2013 | Journal Article | LibreCat-ID: 13523
Longo, Roberto C., Kyeongjae Cho, Wolf Gero Schmidt, Yves J. Chabal, and Peter Thissen. “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations.” Advanced Functional Materials 23 (2013): 3471–77. https://doi.org/10.1002/adfm.201202808.
LibreCat | DOI
 
[212]
2013 | Journal Article | LibreCat-ID: 13525 | OA
Riefer, Arthur, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt. “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles Calculations.” Physical Review B 87, no. 19 (2013). https://doi.org/10.1103/PhysRevB.87.195208.
LibreCat | Files available | DOI | WoS
 
[211]
2013 | Journal Article | LibreCat-ID: 13526
Eberhard, Jens, Ion Stoll, Regina Brockhinke, Beate Neumann, Hans-Georg Stammler, Arthur Riefer, Eva Rauls, Wolf Gero Schmidt, and Jochen Mattay. “Structural Variety of 5-Fluoroarene-2-Aminopyrimidine in Comparison to 2-Aminopyrimidine Silver(i) Coordination Polymers: Progress Report and Overview.” CrystEngComm 15, no. 21 (2013). https://doi.org/10.1039/c2ce26388b.
LibreCat | DOI
 
[210]
2013 | Journal Article | LibreCat-ID: 13527
Rohrmüller, M., S. Herres-Pawlis, M. Witte, and Wolf Gero Schmidt. “Bis-μ-Oxo and μ-Η2:Η2-Peroxo Dicopper Complexes Studied within (Time-Dependent) Density-Functional and Many-Body Perturbation Theory.” Journal of Computational Chemistry 34 (2013): 1035–45. https://doi.org/10.1002/jcc.23230.
LibreCat | DOI
 
[209]
2013 | Journal Article | LibreCat-ID: 13528
George, B. M., J. Behrends, A. Schnegg, T. F. Schulze, M. Fehr, L. Korte, B. Rech, et al. “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells.” Physical Review Letters 110, no. 13 (2013). https://doi.org/10.1103/physrevlett.110.136803.
LibreCat | DOI
 
[208]
2013 | Journal Article | LibreCat-ID: 13819
Riefer, A., S. Sanna, and Wolf Gero Schmidt. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.” Ferroelectrics 447 (2013): 78–85. https://doi.org/10.1080/00150193.2013.821904.
LibreCat | DOI
 
[207]
2013 | Journal Article | LibreCat-ID: 13520
Sanna, Simone, A. Riefer, Sergej Neufeld, Wolf Gero Schmidt, Gerhard Berth, Michael Rüsing, A. Widhalm, and Artur Zrenner. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.” Ferroelectrics 447, no. 1 (2013): 63–68. https://doi.org/10.1080/00150193.2013.821893.
LibreCat | DOI
 
[206]
2013 | Journal Article | LibreCat-ID: 13524
Landmann, M., E. Rauls, Wolf Gero Schmidt, Marcus Röppischer, Christoph Cobet, Norbert Esser, Thorsten Schupp, Donat J. As, Martin Feneberg, and Rüdiger Goldhahn. “Transition Energies and Direct-Indirect Band Gap Crossing in Zinc-Blende AlxGa1−xN.” Physical Review B 87, no. 19 (2013). https://doi.org/10.1103/physrevb.87.195210.
LibreCat | DOI
 
[205]
2012 | Journal Article | LibreCat-ID: 13531
Schmidt, Christian, Tobias Breuer, Stefan Wippermann, Wolf Gero Schmidt, and Gregor Witte. “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals.” The Journal of Physical Chemistry C 116 (2012): 24098–106. https://doi.org/10.1021/jp307316r.
LibreCat | DOI
 
[204]
2012 | Journal Article | LibreCat-ID: 13534
Wall, Simone, Boris Krenzer, Stefan Wippermann, Simone Sanna, Friedrich Klasing, Anja Hanisch-Blicharski, Martin Kammler, Wolf Gero Schmidt, and Michael Horn-von Hoegen. “Atomistic Picture of Charge Density Wave Formation at Surfaces.” Physical Review Letters 109, no. 18 (2012). https://doi.org/10.1103/physrevlett.109.186101.
LibreCat | DOI
 
[203]
2012 | Journal Article | LibreCat-ID: 13535
Sanna, S., and Wolf Gero Schmidt. “Ferroelectric Phase Transition in LiNbO3: Insights from Molecular Dynamics.” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control 59, no. 9 (2012): 1925–28. https://doi.org/10.1109/tuffc.2012.2408.
LibreCat | DOI
 
[202]
2012 | Journal Article | LibreCat-ID: 13536
Riefer, Arthur, Simone Sanna, Alexander V. Gavrilenko, and Wolf Gero Schmidt. “Linear and Nonlinear Optical Response of LiNbO3 Calculated from First Principles.” IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control 59, no. 9 (2012): 1929–33. https://doi.org/10.1109/tuffc.2012.2409.
LibreCat | DOI
 
[201]
2012 | Journal Article | LibreCat-ID: 13538
Riefer, A., S. Sanna, and Wolf Gero Schmidt. “Polarization-Dependent Methanol Adsorption on Lithium Niobate Z-Cut Surfaces.” Physical Review B 86, no. 12 (2012). https://doi.org/10.1103/physrevb.86.125410.
LibreCat | DOI
 
[200]
2012 | Journal Article | LibreCat-ID: 13539
Rode, S., R. Hölscher, S. Sanna, S. Klassen, K. Kobayashi, H. Yamada, Wolf Gero Schmidt, and A. Kühnle. “Atomic-Resolution Imaging of the Polar (0001¯) Surface of LiNbO3in Aqueous Solution by Frequency Modulation Atomic Force Microscopy.” Physical Review B 86, no. 7 (2012). https://doi.org/10.1103/physrevb.86.075468.
LibreCat | DOI
 
[199]
2012 | Journal Article | LibreCat-ID: 13541
Landmann, M., T. Köhler, S. Köppen, E. Rauls, T. Frauenheim, and Wolf Gero Schmidt. “Fingerprints of Order and Disorder in the Electronic and Optical Properties of Crystalline and Amorphous TiO2.” Physical Review B 86, no. 6 (2012). https://doi.org/10.1103/physrevb.86.064201.
LibreCat | DOI
 
[198]
2012 | Journal Article | LibreCat-ID: 13542
Thissen, Peter, Tatiana Peixoto, Roberto C. Longo, Weina Peng, Wolf Gero Schmidt, Kyeongjae Cho, and Yves J. Chabal. “Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces.” Journal of the American Chemical Society 134 (2012): 8869–74. https://doi.org/10.1021/ja300270w.
LibreCat | DOI
 
[197]
2012 | Journal Article | LibreCat-ID: 13543
Rauls, E., Wolf Gero Schmidt, T. Pertram, and K. Wandelt. “Interplay between Metal-Free Phthalocyanine Molecules and Au(110) Substrates.” Surface Science 606 (2012): 1120–25. https://doi.org/10.1016/j.susc.2012.03.010.
LibreCat | DOI
 
[196]
2012 | Journal Article | LibreCat-ID: 13545
Landmann, M, E Rauls, and Wolf Gero Schmidt. “The Electronic Structure and Optical Response of Rutile, Anatase and Brookite TiO2.” Journal of Physics: Condensed Matter 24 (2012). https://doi.org/10.1088/0953-8984/24/19/195503.
LibreCat | DOI
 
[195]
2012 | Journal Article | LibreCat-ID: 13546
Riefer, A., E. Rauls, Wolf Gero Schmidt, J. Eberhard, I. Stoll, and J. Mattay. “2-Aminopyrimidine-Silver(I) Based Organic Semiconductors: Electronic Structure and Optical Response.” Physical Review B 85, no. 16 (2012). https://doi.org/10.1103/physrevb.85.165202.
LibreCat | DOI
 
[194]
2012 | Journal Article | LibreCat-ID: 13548
Thissen, Peter, Vera Thissen, Stefan Wippermann, Yves J. Chabal, Guido Grundmeier, and Wolf Gero Schmidt. “PH-Dependent Structure and Energetics of H2O/MgO(100).” Surface Science 606 (2012): 902–7. https://doi.org/10.1016/j.susc.2012.01.018.
LibreCat | DOI
 
[193]
2012 | Journal Article | LibreCat-ID: 13560
Hölscher, R., S. Sanna, and Wolf Gero Schmidt. “Adsorption of OH and H at the LiNbO3(0001) Surface.” Physica Status Solidi (C) 9, no. 6 (2012): 1361–65. https://doi.org/10.1002/pssc.201100534.
LibreCat | DOI
 
[192]
2012 | Journal Article | LibreCat-ID: 13820
Schmidt, Wolf Gero, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and Uwe Gerstmann. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron Transport, Entropy, and Metal-Insulator Transition.” Physica Status Solidi (B) 249, no. 2 (2012): 343–59. https://doi.org/10.1002/pssb.201100457.
LibreCat | DOI
 
[191]
2012 | Journal Article | LibreCat-ID: 4136
Zirkelbach, F., B. Stritzker, K. Nordlund, Wolf Gero Schmidt, E. Rauls, and Jörg K. N. Lindner. “First-Principles and Empirical Potential Simulation Study of Intrinsic and Carbon-Related Defects in Silicon.” Physica Status Solidi (c) 9, no. 10–11 (2012): 1968–73. https://doi.org/10.1002/pssc.201200198.
LibreCat | Files available | DOI
 
[190]
2011 | Journal Article | LibreCat-ID: 13561
Berth, Gerhard, Wjatscheslaw Hahn, Volker Wiedemeier, Artur Zrenner, Simone Sanna, and Wolf Gero Schmidt. “Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy.” Ferroelectrics 420 (2011): 44–48. https://doi.org/10.1080/00150193.2011.594774.
LibreCat | DOI
 
[189]
2011 | Journal Article | LibreCat-ID: 13563
Schmidt, Wolf Gero, M. Babilon, C. Thierfelder, S. Sanna, and S. Wippermann. “Influence of Na Adsorption on the Quantum Conductance and Metal-Insulator Transition of the In-Si(111)(4×1)–(8×2) Nanowire Array.” Physical Review B 84, no. 11 (2011). https://doi.org/10.1103/physrevb.84.115416.
LibreCat | DOI
 
[188]
2011 | Journal Article | LibreCat-ID: 13564
Santos, L. S. dos, Wolf Gero Schmidt, and E. Rauls. “Group-VII Point Defects in ZnSe.” Physical Review B 84, no. 11 (2011). https://doi.org/10.1103/physrevb.84.115201.
LibreCat | DOI
 
[187]
2011 | Journal Article | LibreCat-ID: 13565
Müllegger, Stefan, Wolfgang Schöfberger, Mohammad Rashidi, Thomas Lengauer, Florian Klappenberger, Katharina Diller, Kamuran Kara, et al. “Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System.” ACS Nano 5, no. 8 (2011): 6480–86. https://doi.org/10.1021/nn201708c.
LibreCat | DOI
 
[186]
2011 | Journal Article | LibreCat-ID: 13566
Hoehne, Felix, Jinming Lu, Andre R. Stegner, Martin Stutzmann, Martin S. Brandt, Martin Rohrmüller, Wolf Gero Schmidt, and Uwe Gerstmann. “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures.” Physical Review Letters 106, no. 19 (2011). https://doi.org/10.1103/physrevlett.106.196101.
LibreCat | DOI
 
[185]
2011 | Journal Article | LibreCat-ID: 13567
Konopka, A., S. Greulich-Weber, V. Dierolf, H.X. Jiang, Uwe Gerstmann, E. Rauls, S. Sanna, and Wolf Gero Schmidt. “Microscopic Structure and Energy Transfer of Vacancy-Related Defect Pairs with Erbium in Wide-Gap Semiconductors.” Optical Materials 33 (2011): 1041–44. https://doi.org/10.1016/j.optmat.2010.12.005.
LibreCat | DOI
 
[184]
2011 | Journal Article | LibreCat-ID: 13568
Mietze, C., M. Landmann, E. Rauls, H. Machhadani, S. Sakr, M. Tchernycheva, F. H. Julien, Wolf Gero Schmidt, K. Lischka, and Donat Josef As. “Band Offsets in Cubic GaN/AlN Superlattices.” Physical Review B 83, no. 19 (2011). https://doi.org/10.1103/physrevb.83.195301.
LibreCat | DOI
 
[183]
2011 | Journal Article | LibreCat-ID: 13569
Favero, P.P., A.C. Ferraz, Wolf Gero Schmidt, and R. Miotto. “Driving Forces for the Adsorption of Cyclopentene on InP(001).” Surface Science 605 (2011): 824–30. https://doi.org/10.1016/j.susc.2011.01.027.
LibreCat | DOI
 
[182]
2011 | Journal Article | LibreCat-ID: 13570
Müllegger, S., M. Rashidi, T. Lengauer, E. Rauls, Wolf Gero Schmidt, G. Knör, W. Schöfberger, and R. Koch. “Asymmetric Saddling of Single Porphyrin Molecules on Au(111).” Physical Review B 83, no. 16 (2011). https://doi.org/10.1103/physrevb.83.165416.
LibreCat | DOI
 
[181]
2011 | Journal Article | LibreCat-ID: 13571
Thierfelder, C., M. Witte, S. Blankenburg, E. Rauls, and Wolf Gero Schmidt. “Methane Adsorption on Graphene from First Principles Including Dispersion Interaction.” Surface Science 605 (2011): 746–49. https://doi.org/10.1016/j.susc.2011.01.012.
LibreCat | DOI
 
[180]
2011 | Journal Article | LibreCat-ID: 13823
Sanna, S., G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and Wolf Gero Schmidt. “Vibrational Properties of the LiNbO3 Z-Surfaces.” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control 58, no. 9 (2011): 1751–56. https://doi.org/10.1109/tuffc.2011.2012.
LibreCat | DOI
 
[179]
2011 | Journal Article | LibreCat-ID: 13824
Zirkelbach, F., B. Stritzker, K. Nordlund, J. K. N. Lindner, Wolf Gero Schmidt, and E. Rauls. “Combined Ab Initio and Classical Potential Simulation Study on Silicon Carbide Precipitation in Silicon.” Physical Review B 84, no. 6 (2011). https://doi.org/10.1103/physrevb.84.064126.
LibreCat | DOI
 
[178]
2011 | Journal Article | LibreCat-ID: 13825
Sanna, S., C. Thierfelder, S. Wippermann, T. P. Sinha, and Wolf Gero Schmidt. “Barium Titanate Ground- and Excited-State Properties from First-Principles Calculations.” Physical Review B 83, no. 5 (2011). https://doi.org/10.1103/physrevb.83.054112.
LibreCat | DOI
 
[177]
2011 | Journal Article | LibreCat-ID: 4543
Sanna, S., Gerhard Berth, W. Hahn, A. Widhalm, Artur Zrenner, and Wolf Gero Schmidt. “Localised Phonon Modes at LiNbO3(0001) Surfaces.” Ferroelectrics 419, no. 1 (2011): 1–8. https://doi.org/10.1080/00150193.2011.594396.
LibreCat | DOI
 
[176]
2010 | Journal Article | LibreCat-ID: 13573
Thierfelder, Christian, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt. “Do We Know the Band Gap of Lithium Niobate?” Physica Status Solidi C 7, no. 2 (2010): 362–65. https://doi.org/10.1002/pssc.200982473.
LibreCat | Files available | DOI | WoS
 
[175]
2010 | Journal Article | LibreCat-ID: 13574
Gerstmann, Uwe, M. Rohrmüller, F. Mauri, and Wolf Gero Schmidt. “Ab Initiog-Tensor Calculation for Paramagnetic Surface States: Hydrogen Adsorption at Si Surfaces.” Physica Status Solidi (C) 7, no. 2 (2010): 157–60. https://doi.org/10.1002/pssc.200982462.
LibreCat | DOI
 
[174]
2010 | Journal Article | LibreCat-ID: 13581
Wippermann, S., Wolf Gero Schmidt, F. Bechstedt, S. Chandola, K. Hinrichs, M. Gensch, N. Esser, K. Fleischer, and J. F. McGilp. “Optical Anisotropy of Si(111)-(4 × 1)/(8 × 2)-In Nanowires Calculated Fromfirst-Principles.” Physica Status Solidi (C) 7, no. 2 (2010): 133–36. https://doi.org/10.1002/pssc.200982413.
LibreCat | DOI
 
[173]
2010 | Journal Article | LibreCat-ID: 13656
Bihler, C., Uwe Gerstmann, M. Hoeb, T. Graf, M. Gjukic, Wolf Gero Schmidt, M. Stutzmann, and M. S. Brandt. “Manganese-Hydrogen Complexes InGa1−xMnxN.” Physical Review B 80, no. 20 (2010). https://doi.org/10.1103/physrevb.80.205205.
LibreCat | DOI
 
[172]
2010 | Journal Article | LibreCat-ID: 13826
Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization.” The Journal of Physical Chemistry Letters 1 (2010): 3266–70. https://doi.org/10.1021/jz101389u.
LibreCat | DOI
 
[171]
2010 | Journal Article | LibreCat-ID: 13827
Wippermann, S., and Wolf Gero Schmidt. “Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array.” Physical Review Letters 105, no. 12 (2010). https://doi.org/10.1103/physrevlett.105.126102.
LibreCat | DOI
 
[170]
2010 | Journal Article | LibreCat-ID: 13828
Zirkelbach, F., B. Stritzker, K. Nordlund, J. K. N. Lindner, Wolf Gero Schmidt, and E. Rauls. “Defects in Carbon Implanted Silicon Calculated by Classical Potentials and First-Principles Methods.” Physical Review B 82, no. 9 (2010). https://doi.org/10.1103/physrevb.82.094110.
LibreCat | DOI
 
[169]
2010 | Journal Article | LibreCat-ID: 13829
Krivosheeva, A.V., S. Sanna, and Wolf Gero Schmidt. “First-Principles Investigation of CO Adsorption on Pt/Ge(001)-(4×2).” Computational Materials Science 49, no. 4 (2010): 895–98. https://doi.org/10.1016/j.commatsci.2010.06.043.
LibreCat | DOI
 
[168]
2010 | Journal Article | LibreCat-ID: 13830
Rauls, E., J. Wiebe, and Wolf Gero Schmidt. “Understanding the Cubic AlN Growth Plane from First Principles.” Journal of Crystal Growth 312 (2010): 2892–95. https://doi.org/10.1016/j.jcrysgro.2010.07.027.
LibreCat | DOI
 
[167]
2010 | Journal Article | LibreCat-ID: 13831
Speiser, E., S. Chandola, K. Hinrichs, M. Gensch, C. Cobet, S. Wippermann, Wolf Gero Schmidt, et al. “Metal-Insulator Transition in Si(111)-(4 × 1)/(8 × 2)-In Studied by Optical Spectroscopy.” Physica Status Solidi (B) 247, no. 8 (2010): 2033–39. https://doi.org/10.1002/pssb.200983961.
LibreCat | DOI
 
[166]
2010 | Journal Article | LibreCat-ID: 13832
Thierfelder, C., and Wolf Gero Schmidt. “First-Principles Study of Water Adsorption and a High-Density Interfacial Ice Structure on(1×1)-O/Rh(111).” Physical Review B 82, no. 11 (2010). https://doi.org/10.1103/physrevb.82.115402.
LibreCat | DOI
 
[165]
2010 | Journal Article | LibreCat-ID: 13833
Sanna, Simone, and Wolf Gero Schmidt. “Lithium NiobateX-Cut,Y-Cut, AndZ-Cut Surfaces Fromab Initiotheory.” Physical Review B 81, no. 21 (2010). https://doi.org/10.1103/physrevb.81.214116.
LibreCat | DOI
 
[164]
2010 | Journal Article | LibreCat-ID: 13834
Sanna, Simone, and Wolf Gero Schmidt. “GaN/LiNbO3 (0001) Interface Formation Calculated from First-Principles.” Applied Surface Science 256 (2010): 5740–43. https://doi.org/10.1016/j.apsusc.2010.03.098.
LibreCat | DOI
 
[163]
2010 | Journal Article | LibreCat-ID: 13835
Scholle, A., S. Greulich-Weber, Donat Josef As, Ch. Mietze, N. T. Son, C. Hemmingsson, B. Monemar, et al. “Magnetic Characterization of Conductance Electrons in GaN.” Physica Status Solidi (B) 247, no. 7 (2010): 1728–31. https://doi.org/10.1002/pssb.200983582.
LibreCat | DOI
 
[162]
2010 | Journal Article | LibreCat-ID: 13836
Rauls, E., S. Blankenburg, and Wolf Gero Schmidt. “Chemical Reactivity on Surfaces: Modeling the Imide Synthesis from DATP and PTCDA on Au(111).” Physical Review B 81, no. 12 (2010). https://doi.org/10.1103/physrevb.81.125401.
LibreCat | DOI
 
[161]
2010 | Journal Article | LibreCat-ID: 13837
Scholle, Andreas, Siegmund Greulich-Weber, Eva Rauls, Wolf Gero Schmidt, and Uwe Gerstmann. “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC.” Materials Science Forum 645–648 (2010): 403–6. https://doi.org/10.4028/www.scientific.net/msf.645-648.403.
LibreCat | DOI
 
[160]
2010 | Journal Article | LibreCat-ID: 13838
Sanna, Simone, and Wolf Gero Schmidt. “GaN Growth on LiNbO3 (0001) - a First-Principles Simulation.” Physica Status Solidi (C) 7, no. 7–8 (2010): 2272–74. https://doi.org/10.1002/pssc.200983649.
LibreCat | DOI
 
[159]
2010 | Journal Article | LibreCat-ID: 13839
Blankenburg, S., and Wolf Gero Schmidt. “Temperature Dependent Stability of Self-Assembled Molecular Rows.” Physica Status Solidi (C) 7, no. 2 (2010): 415–17. https://doi.org/10.1002/pssc.200982460.
LibreCat | DOI
 
[158]
2010 | Journal Article | LibreCat-ID: 13841
Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “The Physics of Highly Ordered Molecular Rows.” Physica Status Solidi (C) 7, no. 2 (2010): 153–56. https://doi.org/10.1002/pssc.200982459.
LibreCat | DOI
 
[157]
2010 | Journal Article | LibreCat-ID: 13842
Sanna, Simone, Alexander V. Gavrilenko, and Wolf Gero Schmidt. “Ab Initio Investigation of the LiNbO3(0001) Surface.” Physica Status Solidi (C) 7, no. 2 (2010): 145–48. https://doi.org/10.1002/pssc.200982456.
LibreCat | DOI
 
[156]
2010 | Journal Article | LibreCat-ID: 13843
Wippermann, S., Wolf Gero Schmidt, P. Thissen, and G. Grundmeier. “Dissociative and Molecular Adsorption of Water Onα-Al2O3(0001).” Physica Status Solidi (C) 7, no. 2 (2010): 137–40. https://doi.org/10.1002/pssc.200982423.
LibreCat | DOI
 
[155]
2009 | Journal Article | LibreCat-ID: 13576
Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “The Physics of Highly Ordered Molecular Rows.” Physica Status Solidi (C), 2009, 153–56. https://doi.org/10.1002/pssc.200982459.
LibreCat | DOI
 
[154]
2009 | Journal Article | LibreCat-ID: 13577
Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “The Physics of Highly Ordered Molecular Rows.” Physica Status Solidi (C) 7, no. 2 (2009): 153–56. https://doi.org/10.1002/pssc.200982459.
LibreCat | DOI
 
[153]
2009 | Journal Article | LibreCat-ID: 13578
Sanna, Simone, Alexander V. Gavrilenko, and Wolf Gero Schmidt. “Ab Initioinvestigation of the LiNbO3(0001) Surface.” Physica Status Solidi (C), 2009, 145–48. https://doi.org/10.1002/pssc.200982456.
LibreCat | DOI
 
[152]
2009 | Journal Article | LibreCat-ID: 13579
Sanna, Simone, Alexander V. Gavrilenko, and Wolf Gero Schmidt. “Ab Initioinvestigation of the LiNbO3(0001) Surface.” Physica Status Solidi (C) 7, no. 2 (2009): 145–48. https://doi.org/10.1002/pssc.200982456.
LibreCat | DOI
 
[151]
2009 | Journal Article | LibreCat-ID: 13580
Wippermann, S., Wolf Gero Schmidt, P. Thissen, and Guido Grundmeier. “Dissociative and Molecular Adsorption of Water Onα-Al2O3(0001).” Physica Status Solidi (C) 7, no. 2 (2009): 137–40. https://doi.org/10.1002/pssc.200982423.
LibreCat | DOI
 
[150]
2009 | Journal Article | LibreCat-ID: 13583
Scholle, A., S. Greulich-Weber, E. Rauls, Wolf Gero Schmidt, and Uwe Gerstmann. “Vacancy Clusters Created via Room Temperature Irradiation in 6H-SiC.” Physica B: Condensed Matter 404 (2009): 4742–44. https://doi.org/10.1016/j.physb.2009.08.123.
LibreCat | DOI
 
[149]
2009 | Journal Article | LibreCat-ID: 13655
Thissen, P., G. Grundmeier, S. Wippermann, and Wolf Gero Schmidt. “Water Adsorption on the α-Al2O3(0001) Surface.” Physical Review B 80, no. 24 (2009). https://doi.org/10.1103/physrevb.80.245403.
LibreCat | DOI
 
[148]
2009 | Journal Article | LibreCat-ID: 13657
Sanna, Simone, Wolf Gero Schmidt, Th. Frauenheim, and Uwe Gerstmann. “Rare-Earth Defect Pairs in GaN: LDA+U Calculations.” Physical Review B 80, no. 10 (2009). https://doi.org/10.1103/physrevb.80.104120.
LibreCat | DOI
 
[147]
2009 | Journal Article | LibreCat-ID: 13658
Passmann, Regina, Priscila Favero, Wolf Gero Schmidt, Ronei Miotto, Walter Braun, Wolfgang Richter, Michael Kneissl, Norbert Esser, and Patrick Vogt. “Adsorption Structure of Cyclopentene on InP(001)(2×4).” Physical Review B 80, no. 12 (2009). https://doi.org/10.1103/physrevb.80.125303.
LibreCat | DOI
 
[146]
2009 | Journal Article | LibreCat-ID: 13659
Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures.” The Journal of Physical Chemistry C 113 (2009): 12653–57. https://doi.org/10.1021/jp902337p.
LibreCat | DOI
 
[145]
2009 | Journal Article | LibreCat-ID: 13660
Chandola, S., K. Hinrichs, M. Gensch, N. Esser, S. Wippermann, Wolf Gero Schmidt, F. Bechstedt, K. Fleischer, and J. F. McGilp. “Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response.” Physical Review Letters 102, no. 22 (2009). https://doi.org/10.1103/physrevlett.102.226805.
LibreCat | DOI
 
[144]
2009 | Journal Article | LibreCat-ID: 13661
Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Chainlike Au−O Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles.” The Journal of Physical Chemistry C 113 (2009): 5690–99. https://doi.org/10.1021/jp810581s.
LibreCat | DOI
 
[143]
2009 | Journal Article | LibreCat-ID: 13662
Blankenburg, S, and Wolf Gero Schmidt. “Glutamic Acid Adsorbed on Ag(110): Direct and Indirect Molecular Interactions.” Journal of Physics: Condensed Matter 21 (2009). https://doi.org/10.1088/0953-8984/21/18/185001.
LibreCat | DOI
 
[142]
2009 | Journal Article | LibreCat-ID: 13664
Lange, B., R. Posner, K. Pohl, C. Thierfelder, Guido Grundmeier, S. Blankenburg, and Wolf Gero Schmidt. “Water Adsorption on Hydrogenated Si(111) Surfaces.” Surface Science 603 (2009): 60–64. https://doi.org/10.1016/j.susc.2008.10.030.
LibreCat | DOI
 
[141]
2009 | Journal Article | LibreCat-ID: 13665
Landmann, M., E. Rauls, and Wolf Gero Schmidt. “First-Principles Calculations of Clean Au(110) Surfaces and Chemisorption of Atomic Oxygen.” Physical Review B 79, no. 4 (2009). https://doi.org/10.1103/physrevb.79.045412.
LibreCat | DOI
 
[140]
2009 | Journal Article | LibreCat-ID: 13844
Savchenko, D.V., Andreas Pöppl, Ekaterina N. Kalabukhova, Siegmund Greulich-Weber, Eva Rauls, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC.” Materials Science Forum 615–617 (2009): 343–46. https://doi.org/10.4028/www.scientific.net/msf.615-617.343.
LibreCat | DOI
 
[139]
2008 | Journal Article | LibreCat-ID: 13663
Wippermann, S., and Wolf Gero Schmidt. “Optical Anisotropy of the In/Si(111)(4×1)/(8×2) Nanowire Array.” Surface Science 603 (2008): 247–50. https://doi.org/10.1016/j.susc.2008.11.013.
LibreCat | DOI
 
[138]
2008 | Journal Article | LibreCat-ID: 13666
Wippermann, S., and Wolf Gero Schmidt. “Water Adsorption on Clean Ni(111) and p(2×2)-Ni(111)-O Surfaces Calculated from First Principles.” Physical Review B 78, no. 23 (2008). https://doi.org/10.1103/physrevb.78.235439.
LibreCat | DOI
 
[137]
2008 | Journal Article | LibreCat-ID: 13668
Rauls, E., and Wolf Gero Schmidt. “Influence of the Side Group Aromaticity on the Organic Molecule Adsorption on Cu(110).” Journal of Physical Chemistry C 112 (2008): 11490–94. https://doi.org/10.1021/jp8037297.
LibreCat | DOI
 
[136]
2008 | Journal Article | LibreCat-ID: 13669
Rauls, E., S. J. Dijkstra, and Wolf Gero Schmidt. “Atomic Structure and Energetics of Thec-GaN(001) Surface.” Physical Review B 78, no. 11 (2008). https://doi.org/10.1103/physrevb.78.113302.
LibreCat | DOI
 
[135]
2008 | Journal Article | LibreCat-ID: 13670
Rauls, E., S. Blankenburg, and Wolf Gero Schmidt. “DFT Calculations of Adenine Adsorption on Coin Metal (110) Surfaces.” Surface Science 602 (2008): 2170–74. https://doi.org/10.1016/j.susc.2008.04.029.
LibreCat | DOI
 
[134]
2008 | Journal Article | LibreCat-ID: 13671
Hermann, A., Wolf Gero Schmidt, and P. Schwerdtfeger. “Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects.” Physical Review Letters 100, no. 20 (2008). https://doi.org/10.1103/physrevlett.100.207403.
LibreCat | DOI
 
[133]
2008 | Journal Article | LibreCat-ID: 13672
Hermann, A, P Schwerdtfeger, and Wolf Gero Schmidt. “Theoretical Study of the Localization of Excess Electrons at the Surface of Ice.” Journal of Physics: Condensed Matter 20 (2008). https://doi.org/10.1088/0953-8984/20/22/225003.
LibreCat | DOI
 
[132]
2008 | Journal Article | LibreCat-ID: 13673
Rakel, Munise, Christoph Cobet, Norbert Esser, Frank Fuchs, Friedhelm Bechstedt, Rüdiger Goldhahn, Wolf Gero Schmidt, and William Schaff. “GaN and InN Conduction-Band States Studied by Ellipsometry.” Physical Review B 77, no. 11 (2008). https://doi.org/10.1103/physrevb.77.115120.
LibreCat | DOI
 
[131]
2008 | Journal Article | LibreCat-ID: 13674
Wippermann, S., N. Koch, and Wolf Gero Schmidt. “Adatom-Induced Conductance Modification of In Nanowires: Potential-Well Scattering and Structural Effects.” Physical Review Letters 100, no. 10 (2008). https://doi.org/10.1103/physrevlett.100.106802.
LibreCat | DOI
 
[130]
2008 | Journal Article | LibreCat-ID: 13675
Lange, B., and Wolf Gero Schmidt. “Ammonia Adsorption on Cl/Si(001): First-Principles Calculations.” Surface Science 602 (2008): 1207–11. https://doi.org/10.1016/j.susc.2008.01.024.
LibreCat | DOI
 
[129]
2008 | Journal Article | LibreCat-ID: 13676
Schmidt, Wolf Gero, M. Albrecht, S. Wippermann, S. Blankenburg, E. Rauls, F. Fuchs, C. Rödl, J. Furthmüller, and A. Hermann. “LiNbO3ground- and Excited-State Properties from First-Principles Calculations.” Physical Review B 77 (2008). https://doi.org/10.1103/physrevb.77.035106.
LibreCat | DOI
 
[128]
2007 | Journal Article | LibreCat-ID: 13677
Thierfelder, C., and Wolf Gero Schmidt. “Ethanol Adsorbed on Ice: A First-Principles Study.” Physical Review B 76, no. 19 (2007). https://doi.org/10.1103/physrevb.76.195426.
LibreCat | DOI
 
[127]
2007 | Journal Article | LibreCat-ID: 13678
Blankenburg, S., and Wolf Gero Schmidt. “Long-Range Chiral Recognition Due to Substrate Locking and Substrate-Adsorbate Charge Transfer.” Physical Review Letters 99, no. 19 (2007). https://doi.org/10.1103/physrevlett.99.196107.
LibreCat | DOI
 
[126]
2007 | Journal Article | LibreCat-ID: 13680
Blankenburg, S, and Wolf Gero Schmidt. “Steric Effects and Chirality in the Adsorption of Glycine and Phenylglycine on Cu(110).” Nanotechnology 18 (2007). https://doi.org/10.1088/0957-4484/18/42/424030.
LibreCat | DOI
 
[125]
2007 | Journal Article | LibreCat-ID: 13681
Wippermann, S., Wolf Gero Schmidt, A. Calzolari, M. Buongiorno Nardelli, A.A. Stekolnikov, K. Seino, and F. Bechstedt. “Quantum Conductance of In Nanowires on Si(111) from First Principles Calculations.” Surface Science, 2007, 4045–47. https://doi.org/10.1016/j.susc.2007.04.053.
LibreCat | DOI
 
[124]
2007 | Journal Article | LibreCat-ID: 13682
Bernholc, J., W. Lu, S. M. Nakhmanson, P.H. Hahn, V. Meunier, M. Buongiorno Nardelli, and Wolf Gero Schmidt. “Atomic Scale Design of Nanostructures.” Molecular Physics, 2007, 147–56. https://doi.org/10.1080/00268970701189186.
LibreCat | DOI
 
[123]
2007 | Journal Article | LibreCat-ID: 13683
Stekolnikov, A. A., K. Seino, F. Bechstedt, S. Wippermann, Wolf Gero Schmidt, A. Calzolari, and M. Buongiorno Nardelli. “Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance.” Physical Review Letters 98, no. 2 (2007). https://doi.org/10.1103/physrevlett.98.026105.
LibreCat | DOI
 
[122]
2006 | Journal Article | LibreCat-ID: 13684
Letzig, T., F. Willig, P. H. Hahn, and Wolf Gero Schmidt. “Experimental and Theoretical Evidence for a Hydrogen Stabilizedc(2×2)Reconstruction of the P-Rich InP(001) Surface.” Physical Review B 74, no. 24 (2006). https://doi.org/10.1103/physrevb.74.245307.
LibreCat | DOI
 
[121]
2006 | Journal Article | LibreCat-ID: 13685
Preuss, M., F. Bechstedt, Wolf Gero Schmidt, J. Sochos, B. Schröter, and W. Richter. “Clean and Pyrrole-Functionalized Si- and C-Terminated SiC Surfaces: First-Principles Calculations of Geometry and Energetics Compared with LEED and XPS.” Physical Review B 74, no. 23 (2006). https://doi.org/10.1103/physrevb.74.235406.
LibreCat | DOI
 
[120]
2006 | Journal Article | LibreCat-ID: 13686
Schmidt, Wolf Gero, K. Seino, M. Preuss, A. Hermann, F. Ortmann, and F. Bechstedt. “Organic Molecule Adsorption on Solid Surfaces: Chemical Bonding, Mutual Polarisation and Dispersion Interaction.” Applied Physics A 85 (2006): 387–97. https://doi.org/10.1007/s00339-006-3691-0.
LibreCat | DOI
 
[119]
2006 | Journal Article | LibreCat-ID: 13688
Blankenburg, S., and Wolf Gero Schmidt. “Adsorption of Phenylglycine on Copper: Density Functional Calculations.” Physical Review B 74, no. 15 (2006). https://doi.org/10.1103/physrevb.74.155419.
LibreCat | DOI
 
[118]
2006 | Journal Article | LibreCat-ID: 13689
Preuss, M., R. Miotto, F. Bechstedt, T. Rada, N. V. Richardson, and Wolf Gero Schmidt. “Structure, Energetics, and Vibrational Spectra of Perylene Adsorbed on Si(001): First-Principles Calculations Compared with STM and HREELS.” Physical Review B 74, no. 11 (2006). https://doi.org/10.1103/physrevb.74.115402.
LibreCat | DOI
 
[117]
2006 | Journal Article | LibreCat-ID: 13690
Thierfelder, C., A. Hermann, P. Schwerdtfeger, and Wolf Gero Schmidt. “Strongly Bonded Water Monomers on the Ice Ih Basal Plane: Density-Functional Calculations.” Physical Review B 74, no. 4 (2006). https://doi.org/10.1103/physrevb.74.045422.
LibreCat | DOI
 
[116]
2006 | Journal Article | LibreCat-ID: 13691
Biering, S., A. Hermann, and Wolf Gero Schmidt. “Adsorption of Water on Chlorine-Terminated Si(111) from First Principles: Substrate-Induced Ordering versus Intermolecular Interactions.” Physical Review B 73, no. 23 (2006). https://doi.org/10.1103/physrevb.73.235429.
LibreCat | DOI
 
[115]
2006 | Journal Article | LibreCat-ID: 13692
Schmidt, Wolf Gero, A. Hermann, F. Fuchs, and F. Bechstedt. “Si(001) Surface Optical Anisotropies Induced by π-Conjugated Overlayers and Oxidation.” Current Applied Physics 6 (2006): 525–30. https://doi.org/10.1016/j.cap.2005.11.069.
LibreCat | DOI
 
[114]
2006 | Journal Article | LibreCat-ID: 13693
Schmidt, Wolf Gero, and K. Seino. “Si(001) c(4×2)–p(2×2) Surface Phase Transitions Induced by Electric Fields and Doping.” Current Applied Physics 6 (2006): 331–33. https://doi.org/10.1016/j.cap.2005.11.012.
LibreCat | DOI
 
[113]
2006 | Journal Article | LibreCat-ID: 13694
Seino, K., Wolf Gero Schmidt, and A. Ohtake. “Ga-RichGaAs(001)Surface Fromab Initiocalculations: Atomic Structure of the(4×6)and(6×6)Reconstructions.” Physical Review B 73, no. 3 (2006). https://doi.org/10.1103/physrevb.73.035317.
LibreCat | DOI
 
[112]
2006 | Journal Article | LibreCat-ID: 13695
Hahn, P. H., Wolf Gero Schmidt, and F. Bechstedt. “Molecular Electronic Excitations Calculated from a Solid-State Approach: Methodology and Numerics.” Physical Review B 72, no. 24 (2006). https://doi.org/10.1103/physrevb.72.245425.
LibreCat | DOI
 
[111]
2006 | Journal Article | LibreCat-ID: 13845
Ortmann, F., F. Bechstedt, and Wolf Gero Schmidt. “Semiempirical van Der Waals Correction to the Density Functional Description of Solids and Molecular Structures.” Physical Review B 73, no. 20 (2006). https://doi.org/10.1103/physrevb.73.205101.
LibreCat | DOI
 
[110]
2005 | Journal Article | LibreCat-ID: 13696
Bechstedt, F., K. Seino, P. H. Hahn, and Wolf Gero Schmidt. “Quasiparticle Bands and Optical Spectra of Highly Ionic Crystals: AlN and NaCl.” Physical Review B 72, no. 24 (2005). https://doi.org/10.1103/physrevb.72.245114.
LibreCat | DOI
 
[109]
2005 | Journal Article | LibreCat-ID: 13697
Ortmann, F., Wolf Gero Schmidt, and F. Bechstedt. “Attracted by Long-Range Electron Correlation: Adenine on Graphite.” Physical Review Letters 95, no. 18 (2005). https://doi.org/10.1103/physrevlett.95.186101.
LibreCat | DOI
 
[108]
2005 | Journal Article | LibreCat-ID: 13698
Schmidt, Wolf Gero. “Calculation of Reflectance Anisotropy for Semiconductor Surface Exploration.” Physica Status Solidi (B) 242, no. 13 (2005): 2751–64. https://doi.org/10.1002/pssb.200541112.
LibreCat | DOI
 
[107]
2005 | Journal Article | LibreCat-ID: 13699
Hahn, P. H., K. Seino, Wolf Gero Schmidt, J. Furthmüller, and F. Bechstedt. “Quasiparticle and Excitonic Effects in the Optical Spectra of Diamond, SiC, Si, GaP, GaAs, InP, and AlN.” Physica Status Solidi (B) 242, no. 13 (2005): 2720–28. https://doi.org/10.1002/pssb.200541128.
LibreCat | DOI
 
[106]
2005 | Journal Article | LibreCat-ID: 13700
Esser, N., M. Rakel, C. Cobet, Wolf Gero Schmidt, W. Braun, and M. Cardona. “VUV-Ellipsometry on GaN: Probing Conduction Band Properties by Core Level Excitations.” Physica Status Solidi (B) 242, no. 13 (2005): 2601–9. https://doi.org/10.1002/pssb.200541315.
LibreCat | DOI
 
[105]
2005 | Journal Article | LibreCat-ID: 13701
Fuchs, F., Wolf Gero Schmidt, and F. Bechstedt. “Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations.” The Journal of Physical Chemistry B 109 (2005): 17649–53. https://doi.org/10.1021/jp0501087.
LibreCat | DOI
 
[104]
2005 | Journal Article | LibreCat-ID: 13702
Fuchs, F., Wolf Gero Schmidt, and F. Bechstedt. “Understanding the Optical Anisotropy of Oxidized Si(001) Surfaces.” Physical Review B 72, no. 7 (2005). https://doi.org/10.1103/physrevb.72.075353.
LibreCat | DOI
 
[103]
2005 | Journal Article | LibreCat-ID: 13703
Preuss, M., Wolf Gero Schmidt, and F. Bechstedt. “Coulombic Amino Group-Metal Bonding: Adsorption of Adenine on Cu(110).” Physical Review Letters 94 (2005). https://doi.org/10.1103/physrevlett.94.236102.
LibreCat | DOI
 
[102]
2005 | Journal Article | LibreCat-ID: 13704
Seino, K., and Wolf Gero Schmidt. “Conformation-Selective Adsorption of 2,3-Butanediol on Si(001).” Surface Science, 2005, 191–96. https://doi.org/10.1016/j.susc.2005.04.029.
LibreCat | DOI
 
[101]
2005 | Journal Article | LibreCat-ID: 13705
Leitsmann, R., Wolf Gero Schmidt, P. H. Hahn, and F. Bechstedt. “Second-Harmonic Polarizability Including Electron-Hole Attraction from Band-Structure Theory.” Physical Review B 71 (2005). https://doi.org/10.1103/physrevb.71.195209.
LibreCat | DOI
 
[100]
2005 | Journal Article | LibreCat-ID: 13706
Hermann, A., Wolf Gero Schmidt, and F. Bechstedt. “Optical Response Ofπ-Conjugated Molecular Monolayer Adsorbed on the Semiconductor Si(001) Surface: A First-Principles Study.” Physical Review B 71 (2005). https://doi.org/10.1103/physrevb.71.153311.
LibreCat | DOI
 
[99]
2005 | Journal Article | LibreCat-ID: 13707
Hermann, Andreas, Wolf Gero Schmidt, and Friedhelm Bechstedt. “Phenanthrenequinone Adsorbed on Si(001):  Geometries, Electronic Properties, and Optical Response.” The Journal of Physical Chemistry B 109 (2005): 7928–33. https://doi.org/10.1021/jp0500182.
LibreCat | DOI
 
[98]
2005 | Journal Article | LibreCat-ID: 13709
Hahn, P. H., Wolf Gero Schmidt, K. Seino, M. Preuss, F. Bechstedt, and J. Bernholc. “Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding.” Physical Review Letters 94 (2005): 037404. https://doi.org/10.1103/physrevlett.94.037404.
LibreCat | DOI
 
[97]
2005 | Journal Article | LibreCat-ID: 13846
Hahn, P. H., Wolf Gero Schmidt, and F. Bechstedt. “Molecular Electronic Excitations Calculated from a Solid-State Approach: Methodology and Numerics.” Physical Review B 72, no. 24 (2005). https://doi.org/10.1103/physrevb.72.245425.
LibreCat | DOI
 
[96]
2004 | Journal Article | LibreCat-ID: 13710
Ohtake, Akihiro, Pavel Kocán, Kaori Seino, Wolf Gero Schmidt, and Nobuyuki Koguchi. “Ga-Rich Limit of Surface Reconstructions on GaAs(001): Atomic Structure of the(4×6)Phase.” Physical Review Letters 93 (2004): 266101. https://doi.org/10.1103/physrevlett.93.266101.
LibreCat | DOI
 
[95]
2004 | Journal Article | LibreCat-ID: 13711
Seino, K., and Wolf Gero Schmidt. “H2O on Si(001): Surface Optical Anisotropy from First-Principles Calculations.” Surface Science 571, no. 157 (2004): 157–60. https://doi.org/10.1016/j.susc.2004.08.012.
LibreCat | DOI
 
[94]
2004 | Journal Article | LibreCat-ID: 13712
Schmidt, Wolf Gero, F Fuchs, A Hermann, K Seino, F Bechstedt, R Paßmann, M Wahl, et al. “Oxidation- and Organic-Molecule-Induced Changes of the Si Surface Optical Anisotropy:Ab Initiopredictions.” Journal of Physics: Condensed Matter 16 (2004): S4323–34. https://doi.org/10.1088/0953-8984/16/39/007.
LibreCat | DOI
 
[93]
2004 | Journal Article | LibreCat-ID: 13713
Palummo, M, O Pulci, R Del Sole, A Marini, P Hahn, Wolf Gero Schmidt, and F Bechstedt. “The Bethe–Salpeter Equation: A First-Principles Approach for Calculating Surface Optical Spectra.” Journal of Physics: Condensed Matter 16 (2004): S4313–22. https://doi.org/10.1088/0953-8984/16/39/006.
LibreCat | DOI
 
[92]
2004 | Journal Article | LibreCat-ID: 13715
Preuss, M, Wolf Gero Schmidt, K Seino, and F Bechstedt. “Methylchloride Adsorbed on Si(001): An Ab Initio Study.” Applied Surface Science 234 (2004): 155–61. https://doi.org/10.1016/j.apsusc.2004.05.041.
LibreCat | DOI
 
[91]
2004 | Journal Article | LibreCat-ID: 13716
Fleischer, K, S Chandola, N Esser, W Richter, J.F McGilp, Wolf Gero Schmidt, S Wang, W Lu, and J Bernholc. “Atomic Indium Nanowires on Si(111): The (4 × 1)–(8 × 2) Phase Transition Studied with Reflectance Anisotropy Spectroscopy.” Applied Surface Science 234 (2004): 302–6. https://doi.org/10.1016/j.apsusc.2004.05.114.
LibreCat | DOI
 
[90]
2004 | Journal Article | LibreCat-ID: 13717
Seino, K., Wolf Gero Schmidt, and F. Bechstedt. “Energetics of Si(001) Surfaces Exposed to Electric Fields and Charge Injection.” Physical Review Letters 93, no. 3 (2004). https://doi.org/10.1103/physrevlett.93.036101.
LibreCat | DOI
 
[89]
2004 | Journal Article | LibreCat-ID: 13718
Preuss, M., Wolf Gero Schmidt, and F. Bechstedt. “Methyl Chloride Adsorption on Si(001)−Electronic Structure.” The Journal of Physical Chemistry B 108 (2004): 7809–13. https://doi.org/10.1021/jp049661z.
LibreCat | DOI
 
[88]
2004 | Journal Article | LibreCat-ID: 13719
Seino, K., Wolf Gero Schmidt, and F. Bechstedt. “Organic Modification of Surface Electronic Properties: A First-Principles Study of Uracil on Si(001).” Physical Review B 69 (2004): 245309. https://doi.org/10.1103/physrevb.69.245309.
LibreCat | DOI
 
[87]
2004 | Journal Article | LibreCat-ID: 13720
Schmidt, Wolf Gero, K. Seino, P.H. Hahn, F. Bechstedt, W. Lu, S. Wang, and J. Bernholc. “Calculation of Surface Optical Properties: From Qualitative Understanding to Quantitative Predictions.” Thin Solid Films 455–456 (2004): 764–71. https://doi.org/10.1016/j.tsf.2003.11.263.
LibreCat | DOI
 
[86]
2004 | Journal Article | LibreCat-ID: 13721
Seino, K., and Wolf Gero Schmidt. “Reflectance Anisotropy of Uracil Covered Si(001) Surfaces: Ab Initio Predictions.” Surface Science 548 (2004): 183–86. https://doi.org/10.1016/j.susc.2003.11.002.
LibreCat | DOI
 
[85]
2004 | Journal Article | LibreCat-ID: 13722
Preuss, M., Wolf Gero Schmidt, K. Seino, J. Furthmüller, and F. Bechstedt. “Ground- and Excited-State Properties of DNA Base Molecules from Plane-Wave Calculations Using Ultrasoft Pseudopotentials.” Journal of Computational Chemistry 25, no. 1 (2004): 112–22. https://doi.org/10.1002/jcc.10372.
LibreCat | DOI
 
[84]
2004 | Journal Article | LibreCat-ID: 4272
Zeiser, Andreas, Norbert Bücking, Jörg Götte, Jens Förstner, Patrick Hahn, Wolf Gero Schmidt, and Andreas Knorr. “Dynamics of the Phonon-Induced Electron Transfer between Semiconductor Bulk and Surface States.” Physica Status Solidi (b) 241, no. 12 (2004): R60–62. https://doi.org/10.1002/pssb.200409060.
LibreCat | Files available | DOI
 
[83]
2003 | Journal Article | LibreCat-ID: 13723
Bechstedt, F., R. Del Sole, S. Glutsch, P. H. Hahn, O. Pulci, and Wolf Gero Schmidt. “Many-Body and Overlayer Effects on Surface Optical Properties.” Physica Status Solidi (B) 240, no. 3 (2003): 469–79. https://doi.org/10.1002/pssb.200303827.
LibreCat | DOI
 
[82]
2003 | Journal Article | LibreCat-ID: 13724
Pristovsek, M., S. Tsukamoto, A. Ohtake, N. Koguchi, B. G. Orr, Wolf Gero Schmidt, and J. Bernholc. “Gallium-Rich Reconstructions on GaAs(001).” Physica Status Solidi (B) 240, no. 1 (2003): 91–98. https://doi.org/10.1002/pssb.200301885.
LibreCat | DOI
 
[81]
2003 | Journal Article | LibreCat-ID: 13725
Lu, Wenchang, Wolf Gero Schmidt, and J. Bernholc. “Cycloaddition Reaction versus Dimer Cleavage at TheSi(001):C5H8interface.” Physical Review B 68 (2003): 115327. https://doi.org/10.1103/physrevb.68.115327.
LibreCat | DOI
 
[80]
2003 | Journal Article | LibreCat-ID: 13726
Castillo, C., Bernardo S. Mendoza, Wolf Gero Schmidt, P. H. Hahn, and F. Bechstedt. “Layer-by-Layer Analysis of Surface Reflectance Anisotropy in Semiconductors.” Physical Review B 68 (2003): 041310(R). https://doi.org/10.1103/physrevb.68.041310.
LibreCat | DOI
 
[79]
2003 | Journal Article | LibreCat-ID: 13727
Wang, Shuchun, Wenchang Lu, Wolf Gero Schmidt, and J. Bernholc. “Nanowire-Induced Optical Anisotropy of the Si(111)-In Surface.” Physical Review B 68 (2003): 035329. https://doi.org/10.1103/physrevb.68.035329.
LibreCat | DOI
 
[78]
2003 | Journal Article | LibreCat-ID: 13728
Hahn, P. H., Wolf Gero Schmidt, F. Bechstedt, O. Pulci, and R. Del Sole. “P-RichGaP(001)(2×1)/(2×2)Surface:  A Hydrogen-Adsorbate Structure Determined from First-Principles Calculations.” Physical Review B 68 (2003): 033311. https://doi.org/10.1103/physrevb.68.033311.
LibreCat | DOI
 
[77]
2003 | Journal Article | LibreCat-ID: 13729
Schmidt, Wolf Gero, and K. Seino. “Pyrrole (C4H4NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles.” Surface Review and Letters 10, no. 2–3 (2003): 221–26. https://doi.org/10.1142/s0218625x03004901.
LibreCat | DOI
 
[76]
2003 | Journal Article | LibreCat-ID: 13730
Hahn, P. H., and Wolf Gero Schmidt. “Surface Ordering of P-Rich InP(001): Hydrogen Stabilization vs Electron Correlation.” Surface Review and Letters 10, no. 2–3 (2003): 163–67. https://doi.org/10.1142/s0218625x03004913.
LibreCat | DOI
 
[75]
2003 | Journal Article | LibreCat-ID: 13731
Seino, K., Wolf Gero Schmidt, J. Furthmüller, and F. Bechstedt. “Chemisorption of Pyrrole (C4H4NH) on Si(001) Calculated from First-Principles.” Surface Science 532–535 (2003): 988–92. https://doi.org/10.1016/s0039-6028(03)00159-6.
LibreCat | DOI
 
[74]
2003 | Journal Article | LibreCat-ID: 13732
Seino, K., Wolf Gero Schmidt, M. Preuss, and F. Bechstedt. “Uracil Adsorbed on Si(001):  Structure and Energetics.” The Journal of Physical Chemistry B 107 (2003): 5031–35. https://doi.org/10.1021/jp0342531.
LibreCat | DOI
 
[73]
2003 | Journal Article | LibreCat-ID: 13733
Schmidt, Wolf Gero, P. H. Hahn, F. Bechstedt, N. Esser, P. Vogt, A. Wange, and W. Richter. “InP(001)-(2×1) Surface: A Hydrogen Stabilized Structure.” Physical Review Letters 90, no. 12 (2003): 126101. https://doi.org/10.1103/physrevlett.90.126101.
LibreCat | DOI
 
[72]
2003 | Journal Article | LibreCat-ID: 13734
Schmidt, Wolf Gero, S. Glutsch, P. H. Hahn, and F. Bechstedt. “EfficientO(N2)Method to Solve the Bethe-Salpeter Equation.” Physical Review B 67 (2003): 085307. https://doi.org/10.1103/physrevb.67.085307.
LibreCat | DOI
 
[71]
2003 | Journal Article | LibreCat-ID: 13735
Seino, K., Wolf Gero Schmidt, J. Furthmüller, and F. Bechstedt. “Chemisorption of Pyrrole and Polypyrrole on Si(001).” Physical Review B 66 (2003): 235323. https://doi.org/10.1103/physrevb.66.235323.
LibreCat | DOI
 
[70]
2002 | Journal Article | LibreCat-ID: 13736
Schmidt, Wolf Gero, F. Bechstedt, W. Lu, and J. Bernholc. “Interplay of Surface Reconstruction and Surface Electric Fields in the Optical Anisotropy of GaAs(001).” Physical Review B 66 (2002): 0855334. https://doi.org/10.1103/physrevb.66.085334.
LibreCat | DOI
 
[69]
2002 | Journal Article | LibreCat-ID: 13737
Seino, K., Wolf Gero Schmidt, F. Bechstedt, and J. Bernholc. “Structure and Energetics of Ga-Rich GaAs() Surfaces.” Surface Science 507–510 (2002): 406–10. https://doi.org/10.1016/s0039-6028(02)01278-5.
LibreCat | DOI
 
[68]
2002 | Journal Article | LibreCat-ID: 13738
Schmidt, Wolf Gero, F. Bechstedt, and J. Bernholc. “GaAs(001) Surface Reconstructions: Geometries, Chemical Bonding and Optical Properties.” Applied Surface Science 190 (2002): 264–68. https://doi.org/10.1016/s0169-4332(01)00862-5.
LibreCat | DOI
 
[67]
2002 | Journal Article | LibreCat-ID: 13739
Schmidt, Wolf Gero. “III-V Compound Semiconductor (001) Surfaces.” Applied Physics A: Materials Science & Processing 75 (2002): 89–99. https://doi.org/10.1007/s003390101058.
LibreCat | DOI
 
[66]
2002 | Journal Article | LibreCat-ID: 13740
Hahn, P. H., Wolf Gero Schmidt, and F. Bechstedt. “Bulk Excitonic Effects in Surface Optical Spectra.” Physical Review Letters 88, no. 1 (2002). https://doi.org/10.1103/physrevlett.88.016402.
LibreCat | DOI
 
[65]
2002 | Journal Article | LibreCat-ID: 13741
Schmidt, Wolf Gero, F. Bechstedt, K. Fleischer, C. Cobet, N. Esser, W. Richter, J. Bernholc, and G. Onida. “GaAs(001): Surface Structure and Optical Properties.” Physica Status Solidi (A) 188, no. 4 (2002): 1401–9. https://doi.org/10.1002/1521-396x(200112)188:4<1401::aid-pssa1401>3.0.co;2-1.
LibreCat | DOI
 
[64]
2002 | Journal Article | LibreCat-ID: 13742
Bechstedt, F., Wolf Gero Schmidt, and P.H. Hahn. “Towards a Complete Many-Body Description: Optical Response of Real Surfaces.” Physica Status Solidi (A) 188, no. 4 (2002): 1383–92. https://doi.org/10.1002/1521-396x(200112)188:4<1383::aid-pssa1383>3.0.co;2-g.
LibreCat | DOI
 
[63]
2002 | Journal Article | LibreCat-ID: 13745
Onida, G., Wolf Gero Schmidt, O. Pulci, M. Palummo, A. Marini, C. Hogan, and R. Del Sole. “Theory for Modeling the Optical Properties of Surfaces.” Physica Status Solidi (A) 188, no. 4 (2002): 1233–42. https://doi.org/10.1002/1521-396x(200112)188:4<1233::aid-pssa1233>3.0.co;2-w.
LibreCat | DOI
 
[62]
2002 | Journal Article | LibreCat-ID: 13749
Paget, D., Y. Garreau, M. Sauvage, P. Chiaradia, R. Pinchaux, and Wolf Gero Schmidt. “X-Ray Diffraction Analysis of the Gallium-Rich Surface of GaAs(001).” Physical Review B 64 (2002): 161305(R). https://doi.org/10.1103/physrevb.64.161305.
LibreCat | DOI
 
[61]
2002 | Journal Article | LibreCat-ID: 13750
Pulci, O., K. Lüdge, P. Vogt, N. Esser, Wolf Gero Schmidt, W. Richter, and F. Bechstedt. “First-Principles Study of InP and GaP(001) Surfaces.” Computational Materials Science, 2002, 32–37. https://doi.org/10.1016/s0927-0256(01)00161-6.
LibreCat | DOI
 
[60]
2002 | Journal Article | LibreCat-ID: 13754
Schmidt, Wolf Gero, F. Bechstedt, and J. Bernholc. “Terrace and Step Contributions to the Optical Anisotropy of Si(001) Surfaces.” Physical Review B 63 (2002): 045322. https://doi.org/10.1103/physrevb.63.045322.
LibreCat | DOI
 
[59]
2002 | Journal Article | LibreCat-ID: 13755
Lu, Wenchang, Wolf Gero Schmidt, E. L. Briggs, and J. Bernholc. “Optical Anisotropy of TheSiC(001)-(3×2)Surface: Evidence for the Two-Adlayer Asymmetric-Dimer Model.” Physical Review Letters 85, no. 20 (2002): 4381–84. https://doi.org/10.1103/physrevlett.85.4381.
LibreCat | DOI
 
[58]
2001 | Journal Article | LibreCat-ID: 13751
Esser, N., Wolf Gero Schmidt, C. Cobet, K. Fleischer, A. I. Shkrebtii, B. O. Fimland, and W. Richter. “Atomic Structure and Optical Anisotropy of III–V(001) Surfaces.” Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures 19, no. 5 (2001). https://doi.org/10.1116/1.1394730.
LibreCat | DOI
 
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[357]
2025 | Journal Article | LibreCat-ID: 58642
Devaraj, Vasanthan, Isaac Azahel Ruiz Alvarado, Jong-Min Lee, Jin-Woo Oh, Uwe Gerstmann, Wolf Gero Schmidt, and Thomas Zentgraf. “Self-Assembly of Isolated Plasmonic Dimers with Sub-5 Nm Gaps on a Metallic Mirror.” Nanoscale Horizons 10 (2025): 537–48. https://doi.org/10.1039/d4nh00546e.
LibreCat | DOI
 
[356]
2024 | Journal Article | LibreCat-ID: 54856
Franzke, Katharina, Wolf Gero Schmidt, and Uwe Gerstmann. “Relativistic Calculation of the Orbital Hyperfine Splitting in Complex Microscopic Structures.” Journal of Physics: Conference Series 2701, no. 1 (2024). https://doi.org/10.1088/1742-6596/2701/1/012094.
LibreCat | DOI
 
[355]
2024 | Journal Article | LibreCat-ID: 54855
Sciotto, Rachele, Isaac Azahel Ruiz Alvarado, and Wolf Gero Schmidt. “Substrate Doping and Defect Influence on P-Rich InP(001):H Surface Properties.” Surfaces 7, no. 1 (2024): 79–87. https://doi.org/10.3390/surfaces7010006.
LibreCat | DOI
 
[354]
2024 | Journal Article | LibreCat-ID: 54867
Hannappel, Thomas, Sahar Shekarabi, Wolfram Jaegermann, Erich Runge, Jan Philipp Hofmann, Roel van de Krol, Matthias M. May, et al. “Integration of Multijunction Absorbers and Catalysts for Efficient Solar‐Driven Artificial Leaf Structures: A Physical and Materials Science Perspective.” Solar RRL 8, no. 11 (2024). https://doi.org/10.1002/solr.202301047.
LibreCat | DOI
 
[353]
2024 | Journal Article | LibreCat-ID: 54869
Pfnür, H., C. Tegenkamp, S. Sanna, E. Jeckelmann, M. Horn-von Hoegen, U. Bovensiepen, N. Esser, et al. “Atomic Wires on Substrates: Physics between One and Two Dimensions.” Surface Science Reports 79, no. 2 (2024). https://doi.org/10.1016/j.surfrep.2024.100629.
LibreCat | DOI
 
[352]
2024 | Journal Article | LibreCat-ID: 54866
Diederich, Jonathan, Jennifer Velasquez Rojas, Mohammad Amin Zare Pour, Isaac Azahel Ruiz Alvarado, Agnieszka Paszuk, Rachele Sciotto, Christian Höhn, et al. “Unraveling Electron Dynamics in P-Type Indium Phosphide (100): A Time-Resolved Two-Photon Photoemission Study.” Journal of the American Chemical Society 146, no. 13 (2024): 8949–60. https://doi.org/10.1021/jacs.3c12487.
LibreCat | DOI
 
[351]
2024 | Journal Article | LibreCat-ID: 54865
Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface.” Physical Review Letters 132, no. 7 (2024). https://doi.org/10.1103/physrevlett.132.076201.
LibreCat | DOI
 
[350]
2024 | Journal Article | LibreCat-ID: 54868
Groll, Maja, Julius Bürger, Ioannis Caltzidis, Klaus D. Jöns, Wolf Gero Schmidt, Uwe Gerstmann, and Jörg K. N. Lindner. “DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging.” Small, 2024. https://doi.org/10.1002/smll.202311635.
LibreCat | DOI
 
[349]
2023 | Journal Article | LibreCat-ID: 47997 | OA
Neufeld, Sergej, Uwe Gerstmann, Laura Padberg, Christof Eigner, Gerhard Berth, Christine Silberhorn, Lukas M. Eng, Wolf Gero Schmidt, and Michael Rüsing. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals 13, no. 10 (2023). https://doi.org/10.3390/cryst13101423.
LibreCat | DOI | Download (ext.)
 
[348]
2023 | Journal Article | LibreCat-ID: 49634
Ruiz Alvarado, Isaac Azahel, Mohammad Amin Zare Pour, Thomas Hannappel, and Wolf Gero Schmidt. “Structural Fingerprints in the Reflectance Anisotropy of AlInP(001).” Physical Review B 108, no. 4 (2023). https://doi.org/10.1103/physrevb.108.045410.
LibreCat | DOI
 
[347]
2023 | Journal Article | LibreCat-ID: 54852
Neufeld, Sergej, Uwe Gerstmann, Laura Padberg, Christof Eigner, Gerhard Berth, Christine Silberhorn, Lukas M. Eng, Wolf Gero Schmidt, and Michael Rüsing. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals 13, no. 10 (2023). https://doi.org/10.3390/cryst13101423.
LibreCat | DOI
 
[346]
2023 | Journal Article | LibreCat-ID: 54854
Bocchini, Adriana, Yingjie Xie, Wolf Gero Schmidt, and Uwe Gerstmann. “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles.” Crystals 14, no. 1 (2023). https://doi.org/10.3390/cryst14010005.
LibreCat | DOI
 
[345]
2023 | Journal Article | LibreCat-ID: 54853
Murzakhanov, F. F., M. A. Sadovnikova, G. V. Mamin, S. S. Nagalyuk, H. J. von Bardeleben, Wolf Gero Schmidt, Timur Biktagirov, Uwe Gerstmann, and V. A. Soltamov. “14N Hyperfine and Nuclear Interactions of Axial and Basal NV Centers in 4H-SiC: A High Frequency (94 GHz) ENDOR Study.” Journal of Applied Physics 134, no. 12 (2023). https://doi.org/10.1063/5.0170099.
LibreCat | DOI
 
[344]
2023 | Journal Article | LibreCat-ID: 54851
Rosenthal, Marta, Timur Biktagirov, Wolf Gero Schmidt, and René Wilhelm. “Synthesis of New Graphene Oxide/TiO2 and TiO2/SiO2 Nanocomposites and Their Evaluation as Photocatalysts.” Catalysis Science &amp; Technology 13, no. 15 (2023): 4367–77. https://doi.org/10.1039/d3cy00461a.
LibreCat | DOI
 
[343]
2023 | Journal Article | LibreCat-ID: 54850
Meier, Lukas, and Wolf Gero Schmidt. “Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties.” The Journal of Physical Chemistry C 127, no. 4 (2023): 1973–80. https://doi.org/10.1021/acs.jpcc.2c07316.
LibreCat | DOI
 
[342]
2023 | Journal Article | LibreCat-ID: 43827 | OA
Meier, Armin, Sabuhi Badalov, Timur Biktagirov, Wolf Gero Schmidt, and René Wilhelm. “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation.” Chemistry – A European Journal 29, no. 22 (2023): e202203541. https://doi.org/10.1002/chem.202203541.
LibreCat | Files available | DOI | Download (ext.)
 
[341]
2023 | Journal Article | LibreCat-ID: 45764 | OA
Badalov, Sabuhi, Adriana Bocchini, Rene Wilhelm, A. L. Kozub, Uwe Gerstmann, and Wolf Gero Schmidt. “Rutile, Anatase, Brookite and Titania Thin Film from Hubbard Corrected and Hybrid DFT.” Materials Research Express, n.d. https://doi.org/10.1088/2053-1591/ace0fa.
LibreCat | Files available | DOI | Download (ext.)
 
[340]
2022 | Journal Article | LibreCat-ID: 44088 | OA
Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “A Density-Functional Theory Study of Hole and Defect-Bound Exciton Polarons in Lithium Niobate.” Crystals 12, no. 11 (2022). https://doi.org/10.3390/cryst12111586.
LibreCat | Files available | DOI | WoS
 
[339]
2022 | Journal Article | LibreCat-ID: 54849
Kozub, Agnieszka L., Uwe Gerstmann, and Wolf Gero Schmidt. “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons.” Physica Status Solidi (b) 260, no. 2 (2022). https://doi.org/10.1002/pssb.202200453.
LibreCat | DOI
 
[338]
2022 | Book Chapter | LibreCat-ID: 30288
Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” In New Trends in Lithium Niobate: From Bulk to Nanocrystals, edited by Gábor Corradi and László Kovács, 231–48. Basel: MDPI, 2022. https://doi.org/10.3390/books978-3-0365-3339-1.
LibreCat | DOI
 
[337]
2022 | Journal Article | LibreCat-ID: 37711
Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Bound Polaron Formation in Lithium Niobate from Ab Initio Molecular Dynamics.” Applied Physics A 128 (2022): 480. https://doi.org/10.1007/s00339-022-05577-y.
LibreCat | DOI
 
[336]
2022 | Journal Article | LibreCat-ID: 33484 | OA
Padberg, Laura, Viktor Quiring, Adriana Bocchini, Matteo Santandrea, Uwe Gerstmann, Wolf Gero Schmidt, Christine Silberhorn, and Christof Eigner. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.” Crystals 12 (2022): 1359. https://doi.org/10.3390/cryst12101359.
LibreCat | DOI | Download (ext.)
 
[335]
2022 | Journal Article | LibreCat-ID: 26627 | OA
Neufeld, Sergej, Arno Schindlmayr, and Wolf Gero Schmidt. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” Journal of Physics: Materials 5, no. 1 (2022). https://doi.org/10.1088/2515-7639/ac3384.
LibreCat | Files available | DOI | WoS
 
[334]
2022 | Journal Article | LibreCat-ID: 37656
Glahn, Luis Joel, Isaac Azahel Ruiz Alvarado, Sergej Neufeld, Mohammad Amin Zare Pour, Agnieszka Paszuk, David Ostheimer, Sahar Shekarabi, et al. “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties.” Physica Status Solidi (b) 259, no. 11 (2022). https://doi.org/10.1002/pssb.202200308.
LibreCat | DOI
 
[333]
2022 | Journal Article | LibreCat-ID: 37710
Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from Density Functional Theory.” ACS Omega 7, no. 23 (2022): 19355–64. https://doi.org/10.1021/acsomega.2c00948.
LibreCat | DOI
 
[332]
2022 | Journal Article | LibreCat-ID: 37681
Moritz, Dominik Christian, Isaac Azahel Ruiz Alvarado, Mohammad Amin Zare Pour, Agnieszka Paszuk, Tilo Frieß, Erich Runge, Jan P. Hofmann, Thomas Hannappel, Wolf Gero Schmidt, and Wolfram Jaegermann. “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water.” ACS Applied Materials &amp; Interfaces 14, no. 41 (2022): 47255–61. https://doi.org/10.1021/acsami.2c13352.
LibreCat | DOI
 
[331]
2022 | Journal Article | LibreCat-ID: 37714
Karmo, Marsel, Isaac Azahel Ruiz Alvarado, Wolf Gero Schmidt, and Erich Runge. “Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen.” ACS Omega 7, no. 6 (2022): 5064–68. https://doi.org/10.1021/acsomega.1c06019.
LibreCat | DOI
 
[330]
2022 | Journal Article | LibreCat-ID: 37713
Murzakhanov, Fadis F., Georgy Vladimirovich Mamin, Sergei Borisovich Orlinskii, Uwe Gerstmann, Wolf Gero Schmidt, Timur Biktagirov, Igor Aharonovich, et al. “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in HBN.” Nano Letters 22, no. 7 (2022): 2718–24. https://doi.org/10.1021/acs.nanolett.1c04610.
LibreCat | DOI
 
[329]
2022 | Journal Article | LibreCat-ID: 33965 | OA
Bocchini, Adriana, Uwe Gerstmann, Tim Bartley, Hans-Georg Steinrück, Gerald Henkel, and Wolf Gero Schmidt. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials 6 (2022): 105401. https://doi.org/10.1103/PhysRevMaterials.6.105401.
LibreCat | Files available | DOI | Download (ext.)
 
[328]
2022 | Journal Article | LibreCat-ID: 31254
Bocchini, Adriana, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.” Phys. Rev. B 105 (2022): 205118. https://doi.org/10.1103/PhysRevB.105.205118.
LibreCat | DOI
 
[327]
2021 | Journal Article | LibreCat-ID: 29747
Jurgen von Bardeleben, Hans, Jean-Louis Cantin, Uwe Gerstmann, Wolf Gero Schmidt, and Timur Biktagirov. “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC.” Nano Letters 21, no. 19 (2021): 8119–25. https://doi.org/10.1021/acs.nanolett.1c02564.
LibreCat | DOI
 
[326]
2021 | Journal Article | LibreCat-ID: 40250
Jain, Mitisha, Uwe Gerstmann, Wolf Gero Schmidt, and Hazem Aldahhak. “Adatom Mediated Adsorption of            <scp>N‐heterocyclic</Scp>            Carbenes on Cu(111) and Au(111).” Journal of Computational Chemistry 43, no. 6 (2021): 413–20. https://doi.org/10.1002/jcc.26801.
LibreCat | DOI
 
[325]
2021 | Journal Article | LibreCat-ID: 21946 | OA
Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” Crystals 11 (2021): 542. https://doi.org/10.3390/cryst11050542.
LibreCat | Files available | DOI | WoS
 
[324]
2021 | Journal Article | LibreCat-ID: 22010
Aldahhak, Hazem, Conor Hogan, Susi Lindner, Stephan Appelfeller, Holger Eisele, Wolf Gero Schmidt, Mario Dähne, Uwe Gerstmann, and Martin Franz. “Electronic Structure of the Si(111)3×3R30∘−B Surface from Theory and Photoemission Spectroscopy.” Physical Review B 103 (2021): 035303. https://doi.org/10.1103/physrevb.103.035303.
LibreCat | DOI
 
[323]
2021 | Journal Article | LibreCat-ID: 22310
Neufeld, Sergej, Adriana Bocchini, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” Physical Review Materials, 2021. https://doi.org/10.1103/physrevmaterials.5.064407.
LibreCat | DOI
 
[322]
2021 | Journal Article | LibreCat-ID: 22008
Plaickner, Julian, Eugen Speiser, Christian Braun, Wolf Gero Schmidt, Norbert Esser, and Simone Sanna. “Surface Localized Phonon Modes at the Si(553)-Au Nanowire System.” Physical Review B, 2021. https://doi.org/10.1103/physrevb.103.115441.
LibreCat | DOI
 
[321]
2021 | Journal Article | LibreCat-ID: 40244
Meier, Lukas, and Wolf Gero Schmidt. “GaInP/AlInP(001) Interfaces from Density Functional Theory.” Physica Status Solidi (b) 259, no. 1 (2021). https://doi.org/10.1002/pssb.202100462.
LibreCat | DOI
 
[320]
2021 | Journal Article | LibreCat-ID: 22009
Ruiz Alvarado, Isaac Azahel, Marsel Karmo, Erich Runge, and Wolf Gero Schmidt. “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory.” ACS Omega, 2021, 6297–6304. https://doi.org/10.1021/acsomega.0c06019.
LibreCat | DOI
 
[319]
2021 | Journal Article | LibreCat-ID: 24975
Franz, Martin, Sandhya Chandola, Maximilian Koy, Robert Zielinski, Hazem Aldahhak, Mowpriya Das, Matthias Freitag, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.” Nature Chemistry, 2021, 828–35. https://doi.org/10.1038/s41557-021-00721-2.
LibreCat | DOI
 
[318]
2021 | Journal Article | LibreCat-ID: 23418 | OA
Kozub, Agnieszka L., Arno Schindlmayr, Uwe Gerstmann, and Wolf Gero Schmidt. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” Physical Review B 104 (2021): 174110. https://doi.org/10.1103/PhysRevB.104.174110.
LibreCat | Files available | DOI | WoS | arXiv
 
[317]
2020 | Journal Article | LibreCat-ID: 40233
Meier, Lukas, Christian Braun, Thomas Hannappel, and Wolf Gero Schmidt. “Band Alignment at Ga                          x                        In                          1–              x                        P/Al                          y                        In                          1–              y                        P Alloy Interfaces from Hybrid Density Functional Theory Calculations.” Physica Status Solidi (b) 258, no. 2 (2020). https://doi.org/10.1002/pssb.202000463.
LibreCat | DOI
 
[316]
2020 | Journal Article | LibreCat-ID: 17067
Speiser, Eugen, Norbert Esser, Benedikt Halbig, Jean Geurts, Wolf Gero Schmidt, and Simone Sanna. “Vibrational Raman Spectroscopy on Adsorbate-Induced Low-Dimensional Surface Structures.” Surface Science Reports 75, no. 1 (2020). https://doi.org/10.1016/j.surfrep.2020.100480.
LibreCat | DOI
 
[315]
2020 | Journal Article | LibreCat-ID: 19190 | OA
Schmidt, Falko, Agnieszka L. Kozub, Timur Biktagirov, Christof Eigner, Christine Silberhorn, Arno Schindlmayr, Wolf Gero Schmidt, and Uwe Gerstmann. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” Physical Review Research 2, no. 4 (2020). https://doi.org/10.1103/PhysRevResearch.2.043002.
LibreCat | Files available | DOI | WoS
 
[314]
2020 | Journal Article | LibreCat-ID: 29744
Rosenthal, Marta, Jörg Lindner, Uwe Gerstmann, Armin Meier, Wolf Gero Schmidt, and René Wilhelm. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.” RSC Advances 10, no. 70 (2020): 42930–37. https://doi.org/10.1039/d0ra08749a.
LibreCat | DOI
 
[313]
2020 | Journal Article | LibreCat-ID: 17066
Aldahhak, Hazem, Paulina Powroźnik, Piotr Pander, Wiesław Jakubik, Fernando B. Dias, Wolf Gero Schmidt, Uwe Gerstmann, and Maciej Krzywiecki. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” The Journal of Physical Chemistry C, no. 124 (2020): 6090–6102. https://doi.org/10.1021/acs.jpcc.9b11116.
LibreCat | DOI
 
[312]
2020 | Journal Article | LibreCat-ID: 17068
Braun, Christian, Sergej Neufeld, Uwe Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, and Wolf Gero Schmidt. “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.” Physical Review Letters 124, no. 14 (2020). https://doi.org/10.1103/physrevlett.124.146802.
LibreCat | DOI
 
[311]
2020 | Journal Article | LibreCat-ID: 17069
Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research 2, no. 2 (2020). https://doi.org/10.1103/physrevresearch.2.022024.
LibreCat | DOI
 
[310]
2020 | Journal Article | LibreCat-ID: 19194
Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research, 2020. https://doi.org/10.1103/physrevresearch.2.022024.
LibreCat | DOI
 
[309]
2020 | Journal Article | LibreCat-ID: 19193
Niederhausen, Jens, Rowan W. MacQueen, Klaus Lips, Hazem Aldahhak, Wolf Gero Schmidt, and Uwe Gerstmann. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” Langmuir, 2020, 9099–9113. https://doi.org/10.1021/acs.langmuir.0c01154.
LibreCat | DOI
 
[308]
2020 | Journal Article | LibreCat-ID: 19654
Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” ACS Omega, 2020, 24057–63. https://doi.org/10.1021/acsomega.0c03483.
LibreCat | DOI
 
[307]
2020 | Journal Article | LibreCat-ID: 17070
Navickas, Marius, Laisvydas Giriūnas, Vidmantas Kalendra, Timur Biktagirov, Uwe Gerstmann, Wolf Gero Schmidt, Mirosław Mączka, Andreas Pöppl, Jūras Banys, and Mantas Šimėnas. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [NH4][Zn(HCOO)3] Hybrid Formate Framework.” Physical Chemistry Chemical Physics 22 (2020): 8513–21. https://doi.org/10.1039/d0cp01612h.
LibreCat | DOI
 
[306]
2020 | Journal Article | LibreCat-ID: 19189 | OA
Badalov, Sabuhi, René Wilhelm, and Wolf Gero Schmidt. “Photocatalytic Properties of            Graphene‐supported            Titania Clusters from            Density‐functional            Theory.” Journal of Computational Chemistry, 2020, 1921–30. https://doi.org/10.1002/jcc.26363.
LibreCat | Files available | DOI | Download (ext.)
 
[305]
2020 | Journal Article | LibreCat-ID: 20682
Bocchini, Adriana, Christof Eigner, Christine Silberhorn, Wolf Gero Schmidt, and Uwe Gerstmann. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.” Phys. Rev. Materials 4 (2020): 124402. https://doi.org/10.1103/PhysRevMaterials.4.124402.
LibreCat | DOI
 
[304]
2019 | Journal Article | LibreCat-ID: 10014 | OA
Schmidt, Falko, Arthur Riefer, Wolf Gero Schmidt, Arno Schindlmayr, Mirco Imlau, Florian Dobener, Nils Mengel, Sangam Chatterjee, and Simone Sanna. “Quasiparticle and Excitonic Effects in the Optical Response of KNbO3.” Physical Review Materials 3, no. 5 (2019). https://doi.org/10.1103/PhysRevMaterials.3.054401.
LibreCat | Files available | DOI | WoS
 
[303]
2019 | Journal Article | LibreCat-ID: 29746
Nicholson, C. W., M. Puppin, A. Lücke, Uwe Gerstmann, Marvin Krenz, Wolf Gero Schmidt, L. Rettig, R. Ernstorfer, and M. Wolf. “Excited-State Band Mapping and Momentum-Resolved Ultrafast Population Dynamics in In/Si(111) Nanowires Investigated with XUV-Based Time- and Angle-Resolved Photoemission Spectroscopy.” Physical Review B 99, no. 15 (2019). https://doi.org/10.1103/physrevb.99.155107.
LibreCat | DOI
 
[302]
2019 | Journal Article | LibreCat-ID: 10015
Dues, Christof, Wolf Gero Schmidt, and Simone Sanna. “Water Splitting Reaction at Polar Lithium Niobate Surfaces.” ACS Omega, 2019, 3850–59. https://doi.org/10.1021/acsomega.8b03271.
LibreCat | DOI
 
[301]
2019 | Journal Article | LibreCat-ID: 13365 | OA
Neufeld, Sergej, Adriana Bocchini, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” Journal of Physics: Materials 2 (2019): 045003. https://doi.org/10.1088/2515-7639/ab29ba.
LibreCat | Files available | DOI | WoS
 
[300]
2019 | Journal Article | LibreCat-ID: 13429 | OA
Bocchini, Adriana, Sergej Neufeld, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” Journal of Physics: Condensed Matter 31 (2019): 385401. https://doi.org/10.1088/1361-648x/ab295c.
LibreCat | DOI | Download (ext.)
 
[299]
2018 | Journal Article | LibreCat-ID: 13407
Naumova, Maria, Dmitry Khakhulin, Mateusz Rebarz, Martin Rohrmüller, Benjamin Dicke, Mykola Biednov, Alexander Britz, et al. “Structural Dynamics upon Photoexcitation-Induced Charge Transfer in a Dicopper(i)–Disulfide Complex.” Physical Chemistry Chemical Physics, 2018, 6274–86. https://doi.org/10.1039/c7cp04880g.
LibreCat | DOI
 
[298]
2018 | Journal Article | LibreCat-ID: 13409
Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Calculation of Spin-Spin Zero-Field Splitting within Periodic Boundary Conditions: Towards All-Electron Accuracy.” Physical Review B 97, no. 11 (2018). https://doi.org/10.1103/physrevb.97.115135.
LibreCat | DOI
 
[297]
2018 | Journal Article | LibreCat-ID: 13410 | OA
Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Erratum: Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory [Phys. Rev. Materials 1, 034401 (2017)].” Physical Review Materials 2, no. 1 (2018). https://doi.org/10.1103/PhysRevMaterials.2.019902.
LibreCat | Files available | DOI | WoS
 
[296]
2018 | Journal Article | LibreCat-ID: 13411
Halbig, B., M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola, et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface Reconstruction.” Physical Review B 97, no. 3 (2018). https://doi.org/10.1103/physrevb.97.035412.
LibreCat | DOI
 
[295]
2018 | Journal Article | LibreCat-ID: 13413
Seino, Kaori, Simone Sanna, and Wolf Gero Schmidt. “Temperature Stabilizes Rough Au/Ge(001) Surface Reconstructions.” Surface Science 667 (2018): 101–4. https://doi.org/10.1016/j.susc.2017.10.005.
LibreCat | DOI
 
[294]
2018 | Journal Article | LibreCat-ID: 13430
Lichtenstein, T., Z. Mamiyev, Christian Braun, S. Sanna, Wolf Gero Schmidt, C. Tegenkamp, and H. Pfnür. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.” Physical Review B 97, no. 16 (2018). https://doi.org/10.1103/physrevb.97.165421.
LibreCat | DOI
 
[293]
2018 | Journal Article | LibreCat-ID: 10013
Nicholson, C. W., A. Lücke, Wolf Gero Schmidt, M. Puppin, L. Rettig, R. Ernstorfer, and M. Wolf. “Beyond the Molecular Movie: Dynamics of Bands and Bonds during a Photoinduced Phase Transition.” Science, 2018, 821–25. https://doi.org/10.1126/science.aar4183.
LibreCat | DOI
 
[292]
2018 | Journal Article | LibreCat-ID: 10016
Paszkiewicz, Mateusz, Timur Biktagirov, Hazem Aldahhak, Francesco Allegretti, Eva Rauls, Wolfgang Schöfberger, Wolf Gero Schmidt, Johannes V. Barth, Uwe Gerstmann, and Florian Klappenberger. “Unraveling the Oxidation and Spin State of Mn–Corrole through X-Ray Spectroscopy and Quantum Chemical Analysis.” The Journal of Physical Chemistry Letters, 2018, 6412–20. https://doi.org/10.1021/acs.jpclett.8b02525.
LibreCat | DOI
 
[291]
2018 | Journal Article | LibreCat-ID: 10019
Aldahhak, Hazem, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A. C. Papageorgiou, Y.-Q. Zhang, et al. “Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111).” Chemistry - A European Journal, 2018, 6787–97. https://doi.org/10.1002/chem.201705921.
LibreCat | DOI
 
[290]
2018 | Journal Article | LibreCat-ID: 4769
Rüsing, Michael, Sergej Neufeld, Julian Brockmeier, Christof Eigner, P. Mackwitz, K. Spychala, Christine Silberhorn, et al. “Imaging of 180∘ Ferroelectric Domain Walls in Uniaxial Ferroelectrics by Confocal Raman Spectroscopy: Unraveling the Contrast Mechanism.” Physical Review Materials 2, no. 10 (2018). https://doi.org/10.1103/physrevmaterials.2.103801.
LibreCat | DOI
 
[289]
2018 | Journal Article | LibreCat-ID: 17065
Esser, Norbert, and Wolf Gero Schmidt. “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution.” Physica Status Solidi (b), no. 256 (2018). https://doi.org/10.1002/pssb.201800314.
LibreCat | DOI
 
[288]
2018 | Journal Article | LibreCat-ID: 10018
Schmidt, Claudia, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, Daniel Berghoff, Torsten Meier, et al. “Signatures of Transient Wannier-Stark Localization in Bulk Gallium Arsenide.” Nature Communications 9 (2018). https://doi.org/10.1038/s41467-018-05229-x.
LibreCat | DOI
 
[287]
2018 | Journal Article | LibreCat-ID: 13405
Müller, Patrick, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer, and Thomas D. Kühne. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” Journal of Computational Chemistry, 2018, 712–16. https://doi.org/10.1002/jcc.25641.
LibreCat | DOI
 
[286]
2018 | Journal Article | LibreCat-ID: 13406
Mamiyev, Z., T. Lichtenstein, C. Tegenkamp, Christian Braun, Wolf Gero Schmidt, S. Sanna, and H. Pfnür. “Plasmon Spectroscopy: Robust Metallicity of Au Wires on Si(557) upon Oxidation.” Physical Review Materials 2, no. 6 (2018). https://doi.org/10.1103/physrevmaterials.2.066002.
LibreCat | DOI
 
[285]
2018 | Journal Article | LibreCat-ID: 13403
Biktagirov, Timur, Wolf Gero Schmidt, Uwe Gerstmann, Boris Yavkin, Sergei Orlinskii, Pavel Baranov, Vladimir Dyakonov, and Victor Soltamov. “Polytypism Driven Zero-Field Splitting of Silicon Vacancies in 6H-SiC.” Physical Review B 98, no. 19 (2018). https://doi.org/10.1103/physrevb.98.195204.
LibreCat | DOI
 
[284]
2018 | Journal Article | LibreCat-ID: 13404
Braun, Christian, Uwe Gerstmann, and Wolf Gero Schmidt. “Spin Pairing versus Spin Chains at Si(553)-Au Surfaces.” Physical Review B 98, no. 12 (2018). https://doi.org/10.1103/physrevb.98.121402.
LibreCat | DOI
 
[283]
2017 | Journal Article | LibreCat-ID: 7481
Riefer, Arthur, Nils Weber, Johannes Mund, Dmitri R. Yakovlev, Manfred Bayer, Arno Schindlmayr, Cedrik Meier, and Wolf Gero Schmidt. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” Journal of Physics: Condensed Matter 29, no. 21 (2017). https://doi.org/10.1088/1361-648x/aa6b2a.
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[282]
2017 | Journal Article | LibreCat-ID: 13412
Konieczna, Dagny D., Harry Biller, Matthias Witte, Wolf Gero Schmidt, Adam Neuba, and René Wilhelm. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.” Tetrahedron, 2017, 142–49. https://doi.org/10.1016/j.tet.2017.11.053.
LibreCat | DOI
 
[281]
2017 | Journal Article | LibreCat-ID: 13414
Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for the Second-Harmonic Generation in Zn Chalcogenides.” Physical Review B 96, no. 23 (2017). https://doi.org/10.1103/physrevb.96.235206.
LibreCat | DOI
 
[280]
2017 | Journal Article | LibreCat-ID: 13415
Braun, Christian, Conor Hogan, Sandhya Chandola, Norbert Esser, Simone Sanna, and Wolf Gero Schmidt. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” Physical Review Materials 1, no. 5 (2017). https://doi.org/10.1103/physrevmaterials.1.055002.
LibreCat | DOI
 
[279]
2017 | Journal Article | LibreCat-ID: 13416 | OA
Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials 1, no. 5 (2017). https://doi.org/10.1103/PhysRevMaterials.1.054406.
LibreCat | Files available | DOI | WoS
 
[278]
2017 | Journal Article | LibreCat-ID: 13417
Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, 2276–82. https://doi.org/10.1002/jcc.24878.
LibreCat | DOI
 
[277]
2017 | Journal Article | LibreCat-ID: 13418
Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” Journal of Physics: Condensed Matter, 2017. https://doi.org/10.1088/1361-648x/aa818d.
LibreCat | DOI
 
[276]
2017 | Journal Article | LibreCat-ID: 13419
Frigge, T., B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” Nature 544 (2017): 207–11. https://doi.org/10.1038/nature21432.
LibreCat | DOI
 
[275]
2017 | Journal Article | LibreCat-ID: 13420
Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron Transport through Molecular Wires in Open Quantum Systems.” Journal of Computational Chemistry 38 (2017): 1685–92. https://doi.org/10.1002/jcc.24812.
LibreCat | DOI
 
[274]
2017 | Journal Article | LibreCat-ID: 13422
Witte, Matthias, Martin Rohrmüller, Uwe Gerstmann, Gerald Henkel, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.” Journal of Computational Chemistry, 2017, 1752–61. https://doi.org/10.1002/jcc.24798.
LibreCat | DOI
 
[273]
2017 | Journal Article | LibreCat-ID: 13423
Tebi, Stefano, Mateusz Paszkiewicz, Hazem Aldahhak, Francesco Allegretti, Sabrina Gonglach, Michael Haas, Mario Waser, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.” ACS Nano, 2017, 3383–91. https://doi.org/10.1021/acsnano.7b00766.
LibreCat | DOI
 
[272]
2017 | Journal Article | LibreCat-ID: 13424
Aldahhak, Hazem, M. Paszkiewicz, F. Allegretti, D. A. Duncan, S. Tebi, P. S. Deimel, P. Casado Aguilar, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” The Journal of Physical Chemistry C 121 (2017): 2192–2200. https://doi.org/10.1021/acs.jpcc.6b09935.
LibreCat | DOI
 
[271]
2017 | Journal Article | LibreCat-ID: 13425
Rohrmüller, M., Wolf Gero Schmidt, and Uwe Gerstmann. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” Physical Review B 95, no. 12 (2017). https://doi.org/10.1103/physrevb.95.125310.
LibreCat | DOI
 
[270]
2017 | Journal Article | LibreCat-ID: 13426
Edler, F., I. Miccoli, J. P. Stöckmann, H. Pfnür, Christian Braun, Sergej Neufeld, S. Sanna, Wolf Gero Schmidt, and C. Tegenkamp. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.” Physical Review B 95, no. 12 (2017). https://doi.org/10.1103/physrevb.95.125409.
LibreCat | DOI
 
[269]
2017 | Journal Article | LibreCat-ID: 13427
Nozaki, Daijiro, Andreas Lücke, and Wolf Gero Schmidt. “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing.” The Journal of Physical Chemistry Letters, 2017, 727–32. https://doi.org/10.1021/acs.jpclett.6b02989.
LibreCat | DOI
 
[268]
2017 | Journal Article | LibreCat-ID: 10020
Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” Physical Review B, 2017. https://doi.org/10.1103/physrevb.95.155310.
LibreCat | DOI
 
[267]
2017 | Journal Article | LibreCat-ID: 10021 | OA
Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials 1, no. 3 (2017). https://doi.org/10.1103/PhysRevMaterials.1.034401.
LibreCat | Files available | DOI | WoS
 
[266]
2017 | Journal Article | LibreCat-ID: 10023 | OA
Schmidt, Falko, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” Advances in Materials Science and Engineering 2017 (2017). https://doi.org/10.1155/2017/3981317.
LibreCat | Files available | DOI | WoS
 
[265]
2016 | Journal Article | LibreCat-ID: 13458
Liebhaber, M., B. Halbig, U. Bass, J. Geurts, Sergej Neufeld, S. Sanna, Wolf Gero Schmidt, et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface Studied by Raman Spectroscopy and First-Principles Calculations.” Physical Review B 94, no. 23 (2016). https://doi.org/10.1103/physrevb.94.235304.
LibreCat | DOI
 
[264]
2016 | Journal Article | LibreCat-ID: 10024 | OA
Riefer, Arthur, Michael Friedrich, Simone Sanna, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” Physical Review B 93, no. 7 (2016). https://doi.org/10.1103/PhysRevB.93.075205.
LibreCat | Files available | DOI | WoS
 
[263]
2016 | Journal Article | LibreCat-ID: 10025
Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” Physica Status Solidi B 253, no. 4 (2016): 683–89. https://doi.org/10.1002/pssb.201552576.
LibreCat | Files available | DOI | WoS
 
[262]
2016 | Journal Article | LibreCat-ID: 13475
Timmer, F., R. Oelke, C. Dues, S. Sanna, Wolf Gero Schmidt, M. Franz, S. Appelfeller, M. Dähne, and J. Wollschläger. “Strain-Induced Quasi-One-Dimensional Rare-Earth Silicide Structures on Si(111).” Physical Review B 94, no. 20 (2016). https://doi.org/10.1103/physrevb.94.205431.
LibreCat | DOI
 
[261]
2016 | Journal Article | LibreCat-ID: 13476
Vollmers, Nora Jenny, Patrick Müller, Alexander Hoffmann, Sonja Herres-Pawlis, Martin Rohrmüller, Wolf Gero Schmidt, Uwe Gerstmann, and Matthias Bauer. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.” Inorganic Chemistry 55 (2016): 11694–706. https://doi.org/10.1021/acs.inorgchem.6b01704.
LibreCat | DOI
 
[260]
2016 | Journal Article | LibreCat-ID: 13477
Witte, Matthias, Benjamin Grimm-Lebsanft, Arne Goos, Stephan Binder, Michael Rübhausen, Martin Bernard, Adam Neuba, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.” Journal of Computational Chemistry 37, no. 23–24 (2016): 2181–92. https://doi.org/10.1002/jcc.24439.
LibreCat | DOI
 
[259]
2016 | Journal Article | LibreCat-ID: 13478
Speiser, E., N. Esser, S. Wippermann, and Wolf Gero Schmidt. “Surface Vibrational Raman Modes of In:Si(111)(4×1)and(8×2)Nanowires.” Physical Review B 94, no. 7 (2016). https://doi.org/10.1103/physrevb.94.075417.
LibreCat | DOI
 
[258]
2016 | Journal Article | LibreCat-ID: 13479
Lücke, Andreas, Frank Ortmann, Michel Panhans, Simone Sanna, Eva Rauls, Uwe Gerstmann, and Wolf Gero Schmidt. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.” The Journal of Physical Chemistry B 120 (2016): 5572–80. https://doi.org/10.1021/acs.jpcb.6b03598.
LibreCat | DOI
 
[257]
2016 | Journal Article | LibreCat-ID: 13480
Paulheim, A., C. Marquardt, Hazem Aldahhak, E. Rauls, Wolf Gero Schmidt, and M. Sokolowski. “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces.” The Journal of Physical Chemistry C 10 (2016): 11926–37. https://doi.org/10.1021/acs.jpcc.6b01956.
LibreCat | DOI
 
[256]
2016 | Journal Article | LibreCat-ID: 13481
Jeckelmann, Eric, Simone Sanna, Wolf Gero Schmidt, Eugen Speiser, and Norbert Esser. “Grand Canonical Peierls Transition in In/Si(111).” Physical Review B 93, no. 24 (2016). https://doi.org/10.1103/physrevb.93.241407.
LibreCat | DOI
 
[255]
2016 | Journal Article | LibreCat-ID: 13485
Sanna, S., C. Dues, Wolf Gero Schmidt, F. Timmer, J. Wollschläger, M. Franz, S. Appelfeller, and M. Dähne. “Rare-Earth Silicide Thin Films on the Si(111) Surface.” Physical Review B 93, no. 19 (2016). https://doi.org/10.1103/physrevb.93.195407.
LibreCat | DOI
 
[254]
2016 | Journal Article | LibreCat-ID: 13488
Miccoli, I., F. Edler, H. Pfnür, S. Appelfeller, M. Dähne, K. Holtgrewe, S. Sanna, Wolf Gero Schmidt, and C. Tegenkamp. “Atomic Size Effects Studied by Transport in Single Silicide Nanowires.” Physical Review B, 2016. https://doi.org/10.1103/physrevb.93.125412.
LibreCat | DOI
 
[253]
2016 | Journal Article | LibreCat-ID: 13491
Schöfberger, Wolfgang, Felix Faschinger, Samir Chattopadhyay, Snehadri Bhakta, Biswajit Mondal, Johannes A. A. W. Elemans, Stefan Müllegger, et al. “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water.” Angewandte Chemie International Edition, 2016, 2350–55. https://doi.org/10.1002/anie.201508404.
LibreCat | DOI
 
[252]
2016 | Journal Article | LibreCat-ID: 13492
Tebi, Stefano, Hazem Aldahhak, Giulia Serrano, Wolfgang Schöfberger, Eva Rauls, Wolf Gero Schmidt, Reinhold Koch, and Stefan Müllegger. “Manipulation Resolves Non-Trivial Structure of Corrole Monolayer on Ag(111).” Nanotechnology 27 (2016). https://doi.org/10.1088/0957-4484/27/2/025704.
LibreCat | DOI
 
[251]
2016 | Journal Article | LibreCat-ID: 13815
Paulheim, A., C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, Hazem Aldahhak, E. Rauls, and Wolf Gero Schmidt. “Surface Induced Vibrational Modes in the Fluorescence Spectra of PTCDA Adsorbed on the KCl(100) and NaCl(100) Surfaces.” Physical Chemistry Chemical Physics 18 (2016): 32891–902. https://doi.org/10.1039/c6cp05661j.
LibreCat | DOI
 
[250]
2016 | Journal Article | LibreCat-ID: 13816
Yeom, Han Woong, Deok Mahn Oh, Stefan Wippermann, and Wolf Gero Schmidt. “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array.” ACS Nano 10 (2016): 810–14. https://doi.org/10.1021/acsnano.5b05925.
LibreCat | DOI
 
[249]
2016 | Journal Article | LibreCat-ID: 10026
Rüsing, Michael, Simone Sanna, Sergej Neufeld, Gerhard Berth, Wolf Gero Schmidt, Artur Zrenner, H. Yu, Y. Wang, and H. Zhang. “Vibrational Properties of LiNb1−xTaxO3 Mixed Crystals.” Physical Review B, 2016. https://doi.org/10.1103/physrevb.93.184305.
LibreCat | DOI
 
[248]
2015 | Journal Article | LibreCat-ID: 10027
Landmann, M., E. Rauls, Wolf Gero Schmidt, M. D. Neumann, E. Speiser, and N. Esser. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.” Physical Review B, 2015. https://doi.org/10.1103/physrevb.91.035302.
LibreCat | DOI
 
[247]
2015 | Journal Article | LibreCat-ID: 10029
Braun, Christian, Simone Sanna, and Wolf Gero Schmidt. “Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces.” The Journal of Physical Chemistry C, 2015, 9342–46. https://doi.org/10.1021/acs.jpcc.5b00894.
LibreCat | DOI
 
[246]
2015 | Journal Article | LibreCat-ID: 10030
Friedrich, Michael, Arthur Riefer, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” Journal of Physics: Condensed Matter 27, no. 38 (2015). https://doi.org/10.1088/0953-8984/27/38/385402.
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[245]
2015 | Journal Article | LibreCat-ID: 10031
Li, Yanlu, Wolf Gero Schmidt, and Simone Sanna. “Defect Complexes in CongruentLiNbO3and Their Optical Signatures.” Physical Review B, 2015. https://doi.org/10.1103/physrevb.91.174106.
LibreCat | DOI
 
[244]
2015 | Journal Article | LibreCat-ID: 10033
Sanna, S., C. Dues, and Wolf Gero Schmidt. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.” Computational Materials Science, 2015, 145–50. https://doi.org/10.1016/j.commatsci.2015.03.025.
LibreCat | DOI
 
[243]
2015 | Journal Article | LibreCat-ID: 13493
Müllegger, Stefan, Eva Rauls, Uwe Gerstmann, Stefano Tebi, Giulia Serrano, Stefan Wiespointner-Baumgarthuber, Wolf Gero Schmidt, and Reinhold Koch. “Mechanism for Nuclear and Electron Spin Excitation by Radio Frequency Current.” Physical Review B 92, no. 22 (2015). https://doi.org/10.1103/physrevb.92.220418.
LibreCat | DOI
 
[242]
2015 | Journal Article | LibreCat-ID: 13494
Aldahhak, Hazem, Wolf Gero Schmidt, and E. Rauls. “Single PTCDA Molecules on Planar and Stepped KCl and NaCl(100) Surfaces.” Surface Science, 2015, 278–81. https://doi.org/10.1016/j.susc.2015.01.013.
LibreCat | DOI
 
[241]
2015 | Journal Article | LibreCat-ID: 13495
Aldahhak, Hazem, E. Rauls, and Wolf Gero Schmidt. “Diindenoperylene Adsorption on Cu(111) Studied with Density-Functional Theory.” Surface Science, 2015, 260–65. https://doi.org/10.1016/j.susc.2015.03.007.
LibreCat | DOI
 
[240]
2015 | Journal Article | LibreCat-ID: 13496
Edler, F., I. Miccoli, S. Demuth, H. Pfnür, S. Wippermann, A. Lücke, Wolf Gero Schmidt, and C. Tegenkamp. “Interwire Coupling ForIn(4×1)/Si(111) Probed by Surface Transport.” Physical Review B 92, no. 8 (2015). https://doi.org/10.1103/physrevb.92.085426.
LibreCat | DOI
 
[239]
2015 | Journal Article | LibreCat-ID: 13497
Baghbanpourasl, Amirreza, Wolf Gero Schmidt, Mariella Denk, Christoph Cobet, Michael Hohage, Peter Zeppenfeld, and Kurt Hingerl. “Water Adsorbate Influence on the Cu(110) Surface Optical Response.” Surface Science 641 (2015): 231–36. https://doi.org/10.1016/j.susc.2015.07.020.
LibreCat | DOI
 
[238]
2015 | Journal Article | LibreCat-ID: 13498
Rohrmüller, Martin, Alexander Hoffmann, Christian Thierfelder, Sonja Herres-Pawlis, and Wolf Gero Schmidt. “The Cu2O2torture Track for a Real-Life System: [Cu2(Btmgp)2O2]2+oxo and Peroxo Species in Density Functional Calculations†.” Journal of Computational Chemistry 36, no. 21–22 (2015): 1672–85. https://doi.org/10.1002/jcc.23983.
LibreCat | DOI
 
[237]
2015 | Journal Article | LibreCat-ID: 13499
Thissen, Peter, Ehud Fuchs, Katy Roodenko, Tatiana Peixoto, Ben Batchelor, Dennis Smith, Wolf Gero Schmidt, and Yves Chabal. “Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol.” The Journal of Physical Chemistry C 119 (2015): 16947–53. https://doi.org/10.1021/acs.jpcc.5b03816.
LibreCat | DOI
 
[236]
2015 | Journal Article | LibreCat-ID: 13500
Lücke, A., Wolf Gero Schmidt, E. Rauls, F. Ortmann, and Uwe Gerstmann. “Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT.” The Journal of Physical Chemistry B 119 (2015): 6481–91. https://doi.org/10.1021/acs.jpcb.5b03615.
LibreCat | DOI
 
[235]
2015 | Journal Article | LibreCat-ID: 13502
Klein, C., N. J. Vollmers, Uwe Gerstmann, P. Zahl, D. Lükermann, G. Jnawali, H. Pfnür, et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms into Bi(111) Films.” Physical Review B 91, no. 19 (2015). https://doi.org/10.1103/physrevb.91.195441.
LibreCat | DOI
 
[234]
2015 | Journal Article | LibreCat-ID: 13505
Aldahhak, Hazem, S. Matencio, E. Barrena, C. Ocal, Wolf Gero Schmidt, and E. Rauls. “Structure Formation in Diindenoperylene Thin Films on Copper(111).” Physical Chemistry Chemical Physics 17 (2015): 8776–83. https://doi.org/10.1039/c4cp05271d.
LibreCat | DOI
 
[233]
2015 | Journal Article | LibreCat-ID: 13506
Sanson, A., A. Zaltron, N. Argiolas, C. Sada, M. Bazzan, Wolf Gero Schmidt, and S. Sanna. “Polaronic Deformation at TheFe2+/3+impurity Site InFe:LiNbO3crystals.” Physical Review B 91 (2015). https://doi.org/10.1103/physrevb.91.094109.
LibreCat | DOI
 
[232]
2015 | Journal Article | LibreCat-ID: 13507
Landmann, M., E. Rauls, Wolf Gero Schmidt, M. D. Neumann, E. Speiser, and N. Esser. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.” Physical Review B 91 (2015). https://doi.org/10.1103/physrevb.91.035302.
LibreCat | DOI
 
[231]
2015 | Journal Article | LibreCat-ID: 13818
Neuba, Adam, Martin Rohrmüller, Rebecca Hölscher, Wolf Gero Schmidt, and Gerald Henkel. “A Panel of Peralkylated Sulfur–Guanidine Type Bases: Novel pro-Ligands for Use in Biomimetic Coordination Chemistry.” Inorganica Chimica Acta 430 (2015): 225–38. https://doi.org/10.1016/j.ica.2015.03.015.
LibreCat | DOI
 
[230]
2015 | Journal Article | LibreCat-ID: 4332
Sanna, Simone, Sergej Neufeld, Michael Rüsing, Gerhard Berth, Artur Zrenner, and Wolf Gero Schmidt. “Raman Scattering Efficiency in LiTaO3 and LiNbO3 Crystals.” Physical Review B 91, no. 22 (2015). https://doi.org/10.1103/physrevb.91.224302.
LibreCat | DOI
 
[229]
2014 | Journal Article | LibreCat-ID: 10035
Li, Yanlu, Simone Sanna, and Wolf Gero Schmidt. “Modeling Intrinsic Defects in LiNbO3 within the Slater-Janak Transition State Model.” The Journal of Chemical Physics, 2014. https://doi.org/10.1063/1.4883737.
LibreCat | DOI
 
[228]
2014 | Journal Article | LibreCat-ID: 10036
Hölscher, Rebecca, Wolf Gero Schmidt, and Simone Sanna. “Modeling LiNbO3 Surfaces at Ambient Conditions.” The Journal of Physical Chemistry C, 2014, 10213–20. https://doi.org/10.1021/jp502936f.
LibreCat | DOI
 
[227]
2014 | Journal Article | LibreCat-ID: 13508
Guo, Q., A. Paulheim, M. Sokolowski, Hazem Aldahhak, E. Rauls, and Wolf Gero Schmidt. “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface.” The Journal of Physical Chemistry C 118 (2014): 29911–18. https://doi.org/10.1021/jp509663s.
LibreCat | DOI
 
[226]
2014 | Journal Article | LibreCat-ID: 13509
Oh, Deok Mahn, S. Wippermann, Wolf Gero Schmidt, and Han Woong Yeom. “Oxygen Adsorbates on the Si(111)4×1-In Metallic Atomic Wire: Scanning Tunneling Microscopy and Density-Functional Theory Calculations.” Physical Review B 90, no. 15 (2014). https://doi.org/10.1103/physrevb.90.155432.
LibreCat | DOI
 
[225]
2014 | Journal Article | LibreCat-ID: 13510
Hoffmann, Alexander, Martin Rohrmüller, Anton Jesser, Ines dos Santos Vieira, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “Geometrical and Optical Benchmarking of Copper(II) Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation Theory (Part II).” Journal of Computational Chemistry 35, no. 29–30 (2014): 2146–61. https://doi.org/10.1002/jcc.23740.
LibreCat | DOI
 
[224]
2014 | Journal Article | LibreCat-ID: 13511
Landmann, M, T Köhler, E Rauls, T Frauenheim, and Wolf Gero Schmidt. “The Atomic Structure of Ternary Amorphous TixSi1−xO2hybrid Oxides.” Journal of Physics: Condensed Matter 26 (2014). https://doi.org/10.1088/0953-8984/26/25/253201.
LibreCat | DOI
 
[223]
2014 | Journal Article | LibreCat-ID: 13512
Sanna, Simone, Wolf Gero Schmidt, and Peter Thissen. “Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001).” The Journal of Physical Chemistry C 118 (2014): 8007–13. https://doi.org/10.1021/jp500170t.
LibreCat | DOI
 
[222]
2014 | Journal Article | LibreCat-ID: 13513
Gerstmann, Uwe, N. J. Vollmers, A. Lücke, M. Babilon, and Wolf Gero Schmidt. “Rashba Splitting and Relativistic Energy Shifts in In/Si(111) Nanowires.” Physical Review B 89, no. 16 (2014). https://doi.org/10.1103/physrevb.89.165431.
LibreCat | DOI
 
[221]
2014 | Journal Article | LibreCat-ID: 13514
Li, Yanlu, Wolf Gero Schmidt, and S. Sanna. “IntrinsicLiNbO3point Defects from Hybrid Density Functional Calculations.” Physical Review B 89, no. 9 (2014). https://doi.org/10.1103/physrevb.89.094111.
LibreCat | DOI
 
[220]
2014 | Journal Article | LibreCat-ID: 13515
Sanna, S., R. Hölscher, and Wolf Gero Schmidt. “Temperature Dependent LiNbO3(0001): Surface Reconstruction and Surface Charge.” Applied Surface Science, 2014, 70–78. https://doi.org/10.1016/j.apsusc.2014.01.104.
LibreCat | DOI
 
[219]
2014 | Journal Article | LibreCat-ID: 13516
Sanna, S., Wolf Gero Schmidt, S. Rode, S. Klassen, and A. Kühnle. “Unraveling TheLiNbO3X-Cut Surface by Atomic Force Microscopy and Density Functional Theory.” Physical Review B 89, no. 7 (2014). https://doi.org/10.1103/physrevb.89.075403.
LibreCat | DOI
 
[218]
2013 | Book Chapter | LibreCat-ID: 18475
Riefer, Arthur, Martin Rohrmüller, Marc Landmann, Simone Sanna, Eva Rauls, Nora Jenny Vollmers, Rebecca Hölscher, et al. “Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.” In High Performance Computing in Science and Engineering ‘13, edited by Wolfgang E. Nagel, Dietmar H. Kröner, and Michael M. Resch, 93–104. Transactions of the High Performance Computing Center, Stuttgart. Cham: Springer, 2013. https://doi.org/10.1007/978-3-319-02165-2_8.
LibreCat | Files available | DOI | WoS
 
[217]
2013 | Journal Article | LibreCat-ID: 13517
Jesser, Anton, Martin Rohrmüller, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation Theory†.” Journal of Computational Chemistry 35, no. 1–2 (2013): 1–17. https://doi.org/10.1002/jcc.23449.
LibreCat | DOI
 
[216]
2013 | Journal Article | LibreCat-ID: 13518
Frigge, T., S. Wall, B. Krenzer, St. Wippermann, S. Sanna, F. Klasing, A. Hanisch-Blicharski, M. Kammler, Wolf Gero Schmidt, and M. Horn-von Hoegen. “Friggeet Al.Reply:” Physical Review Letters 111 (2013): 149602. https://doi.org/10.1103/physrevlett.111.149602.
LibreCat | DOI
 
[215]
2013 | Journal Article | LibreCat-ID: 13521
Sanna, S., S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi, H. Yamada, Wolf Gero Schmidt, and A. Kühnle. “Charge Compensation by Long-Period Reconstruction in Strongly Polar Lithium Niobate Surfaces.” Physical Review B 88 (2013). https://doi.org/10.1103/physrevb.88.115422.
LibreCat | DOI
 
[214]
2013 | Journal Article | LibreCat-ID: 13522
Aldahhak, Hazem, Wolf Gero Schmidt, and E. Rauls. “Adsorption of PTCDA on NaCl(100) and KCl(100).” Surface Science 617 (2013): 242–48. https://doi.org/10.1016/j.susc.2013.08.003.
LibreCat | DOI
 
[213]
2013 | Journal Article | LibreCat-ID: 13523
Longo, Roberto C., Kyeongjae Cho, Wolf Gero Schmidt, Yves J. Chabal, and Peter Thissen. “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations.” Advanced Functional Materials 23 (2013): 3471–77. https://doi.org/10.1002/adfm.201202808.
LibreCat | DOI
 
[212]
2013 | Journal Article | LibreCat-ID: 13525 | OA
Riefer, Arthur, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt. “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles Calculations.” Physical Review B 87, no. 19 (2013). https://doi.org/10.1103/PhysRevB.87.195208.
LibreCat | Files available | DOI | WoS
 
[211]
2013 | Journal Article | LibreCat-ID: 13526
Eberhard, Jens, Ion Stoll, Regina Brockhinke, Beate Neumann, Hans-Georg Stammler, Arthur Riefer, Eva Rauls, Wolf Gero Schmidt, and Jochen Mattay. “Structural Variety of 5-Fluoroarene-2-Aminopyrimidine in Comparison to 2-Aminopyrimidine Silver(i) Coordination Polymers: Progress Report and Overview.” CrystEngComm 15, no. 21 (2013). https://doi.org/10.1039/c2ce26388b.
LibreCat | DOI
 
[210]
2013 | Journal Article | LibreCat-ID: 13527
Rohrmüller, M., S. Herres-Pawlis, M. Witte, and Wolf Gero Schmidt. “Bis-μ-Oxo and μ-Η2:Η2-Peroxo Dicopper Complexes Studied within (Time-Dependent) Density-Functional and Many-Body Perturbation Theory.” Journal of Computational Chemistry 34 (2013): 1035–45. https://doi.org/10.1002/jcc.23230.
LibreCat | DOI
 
[209]
2013 | Journal Article | LibreCat-ID: 13528
George, B. M., J. Behrends, A. Schnegg, T. F. Schulze, M. Fehr, L. Korte, B. Rech, et al. “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells.” Physical Review Letters 110, no. 13 (2013). https://doi.org/10.1103/physrevlett.110.136803.
LibreCat | DOI
 
[208]
2013 | Journal Article | LibreCat-ID: 13819
Riefer, A., S. Sanna, and Wolf Gero Schmidt. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.” Ferroelectrics 447 (2013): 78–85. https://doi.org/10.1080/00150193.2013.821904.
LibreCat | DOI
 
[207]
2013 | Journal Article | LibreCat-ID: 13520
Sanna, Simone, A. Riefer, Sergej Neufeld, Wolf Gero Schmidt, Gerhard Berth, Michael Rüsing, A. Widhalm, and Artur Zrenner. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.” Ferroelectrics 447, no. 1 (2013): 63–68. https://doi.org/10.1080/00150193.2013.821893.
LibreCat | DOI
 
[206]
2013 | Journal Article | LibreCat-ID: 13524
Landmann, M., E. Rauls, Wolf Gero Schmidt, Marcus Röppischer, Christoph Cobet, Norbert Esser, Thorsten Schupp, Donat J. As, Martin Feneberg, and Rüdiger Goldhahn. “Transition Energies and Direct-Indirect Band Gap Crossing in Zinc-Blende AlxGa1−xN.” Physical Review B 87, no. 19 (2013). https://doi.org/10.1103/physrevb.87.195210.
LibreCat | DOI
 
[205]
2012 | Journal Article | LibreCat-ID: 13531
Schmidt, Christian, Tobias Breuer, Stefan Wippermann, Wolf Gero Schmidt, and Gregor Witte. “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals.” The Journal of Physical Chemistry C 116 (2012): 24098–106. https://doi.org/10.1021/jp307316r.
LibreCat | DOI
 
[204]
2012 | Journal Article | LibreCat-ID: 13534
Wall, Simone, Boris Krenzer, Stefan Wippermann, Simone Sanna, Friedrich Klasing, Anja Hanisch-Blicharski, Martin Kammler, Wolf Gero Schmidt, and Michael Horn-von Hoegen. “Atomistic Picture of Charge Density Wave Formation at Surfaces.” Physical Review Letters 109, no. 18 (2012). https://doi.org/10.1103/physrevlett.109.186101.
LibreCat | DOI
 
[203]
2012 | Journal Article | LibreCat-ID: 13535
Sanna, S., and Wolf Gero Schmidt. “Ferroelectric Phase Transition in LiNbO3: Insights from Molecular Dynamics.” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control 59, no. 9 (2012): 1925–28. https://doi.org/10.1109/tuffc.2012.2408.
LibreCat | DOI
 
[202]
2012 | Journal Article | LibreCat-ID: 13536
Riefer, Arthur, Simone Sanna, Alexander V. Gavrilenko, and Wolf Gero Schmidt. “Linear and Nonlinear Optical Response of LiNbO3 Calculated from First Principles.” IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control 59, no. 9 (2012): 1929–33. https://doi.org/10.1109/tuffc.2012.2409.
LibreCat | DOI
 
[201]
2012 | Journal Article | LibreCat-ID: 13538
Riefer, A., S. Sanna, and Wolf Gero Schmidt. “Polarization-Dependent Methanol Adsorption on Lithium Niobate Z-Cut Surfaces.” Physical Review B 86, no. 12 (2012). https://doi.org/10.1103/physrevb.86.125410.
LibreCat | DOI
 
[200]
2012 | Journal Article | LibreCat-ID: 13539
Rode, S., R. Hölscher, S. Sanna, S. Klassen, K. Kobayashi, H. Yamada, Wolf Gero Schmidt, and A. Kühnle. “Atomic-Resolution Imaging of the Polar (0001¯) Surface of LiNbO3in Aqueous Solution by Frequency Modulation Atomic Force Microscopy.” Physical Review B 86, no. 7 (2012). https://doi.org/10.1103/physrevb.86.075468.
LibreCat | DOI
 
[199]
2012 | Journal Article | LibreCat-ID: 13541
Landmann, M., T. Köhler, S. Köppen, E. Rauls, T. Frauenheim, and Wolf Gero Schmidt. “Fingerprints of Order and Disorder in the Electronic and Optical Properties of Crystalline and Amorphous TiO2.” Physical Review B 86, no. 6 (2012). https://doi.org/10.1103/physrevb.86.064201.
LibreCat | DOI
 
[198]
2012 | Journal Article | LibreCat-ID: 13542
Thissen, Peter, Tatiana Peixoto, Roberto C. Longo, Weina Peng, Wolf Gero Schmidt, Kyeongjae Cho, and Yves J. Chabal. “Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces.” Journal of the American Chemical Society 134 (2012): 8869–74. https://doi.org/10.1021/ja300270w.
LibreCat | DOI
 
[197]
2012 | Journal Article | LibreCat-ID: 13543
Rauls, E., Wolf Gero Schmidt, T. Pertram, and K. Wandelt. “Interplay between Metal-Free Phthalocyanine Molecules and Au(110) Substrates.” Surface Science 606 (2012): 1120–25. https://doi.org/10.1016/j.susc.2012.03.010.
LibreCat | DOI
 
[196]
2012 | Journal Article | LibreCat-ID: 13545
Landmann, M, E Rauls, and Wolf Gero Schmidt. “The Electronic Structure and Optical Response of Rutile, Anatase and Brookite TiO2.” Journal of Physics: Condensed Matter 24 (2012). https://doi.org/10.1088/0953-8984/24/19/195503.
LibreCat | DOI
 
[195]
2012 | Journal Article | LibreCat-ID: 13546
Riefer, A., E. Rauls, Wolf Gero Schmidt, J. Eberhard, I. Stoll, and J. Mattay. “2-Aminopyrimidine-Silver(I) Based Organic Semiconductors: Electronic Structure and Optical Response.” Physical Review B 85, no. 16 (2012). https://doi.org/10.1103/physrevb.85.165202.
LibreCat | DOI
 
[194]
2012 | Journal Article | LibreCat-ID: 13548
Thissen, Peter, Vera Thissen, Stefan Wippermann, Yves J. Chabal, Guido Grundmeier, and Wolf Gero Schmidt. “PH-Dependent Structure and Energetics of H2O/MgO(100).” Surface Science 606 (2012): 902–7. https://doi.org/10.1016/j.susc.2012.01.018.
LibreCat | DOI
 
[193]
2012 | Journal Article | LibreCat-ID: 13560
Hölscher, R., S. Sanna, and Wolf Gero Schmidt. “Adsorption of OH and H at the LiNbO3(0001) Surface.” Physica Status Solidi (C) 9, no. 6 (2012): 1361–65. https://doi.org/10.1002/pssc.201100534.
LibreCat | DOI
 
[192]
2012 | Journal Article | LibreCat-ID: 13820
Schmidt, Wolf Gero, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and Uwe Gerstmann. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron Transport, Entropy, and Metal-Insulator Transition.” Physica Status Solidi (B) 249, no. 2 (2012): 343–59. https://doi.org/10.1002/pssb.201100457.
LibreCat | DOI
 
[191]
2012 | Journal Article | LibreCat-ID: 4136
Zirkelbach, F., B. Stritzker, K. Nordlund, Wolf Gero Schmidt, E. Rauls, and Jörg K. N. Lindner. “First-Principles and Empirical Potential Simulation Study of Intrinsic and Carbon-Related Defects in Silicon.” Physica Status Solidi (c) 9, no. 10–11 (2012): 1968–73. https://doi.org/10.1002/pssc.201200198.
LibreCat | Files available | DOI
 
[190]
2011 | Journal Article | LibreCat-ID: 13561
Berth, Gerhard, Wjatscheslaw Hahn, Volker Wiedemeier, Artur Zrenner, Simone Sanna, and Wolf Gero Schmidt. “Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy.” Ferroelectrics 420 (2011): 44–48. https://doi.org/10.1080/00150193.2011.594774.
LibreCat | DOI
 
[189]
2011 | Journal Article | LibreCat-ID: 13563
Schmidt, Wolf Gero, M. Babilon, C. Thierfelder, S. Sanna, and S. Wippermann. “Influence of Na Adsorption on the Quantum Conductance and Metal-Insulator Transition of the In-Si(111)(4×1)–(8×2) Nanowire Array.” Physical Review B 84, no. 11 (2011). https://doi.org/10.1103/physrevb.84.115416.
LibreCat | DOI
 
[188]
2011 | Journal Article | LibreCat-ID: 13564
Santos, L. S. dos, Wolf Gero Schmidt, and E. Rauls. “Group-VII Point Defects in ZnSe.” Physical Review B 84, no. 11 (2011). https://doi.org/10.1103/physrevb.84.115201.
LibreCat | DOI
 
[187]
2011 | Journal Article | LibreCat-ID: 13565
Müllegger, Stefan, Wolfgang Schöfberger, Mohammad Rashidi, Thomas Lengauer, Florian Klappenberger, Katharina Diller, Kamuran Kara, et al. “Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System.” ACS Nano 5, no. 8 (2011): 6480–86. https://doi.org/10.1021/nn201708c.
LibreCat | DOI
 
[186]
2011 | Journal Article | LibreCat-ID: 13566
Hoehne, Felix, Jinming Lu, Andre R. Stegner, Martin Stutzmann, Martin S. Brandt, Martin Rohrmüller, Wolf Gero Schmidt, and Uwe Gerstmann. “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures.” Physical Review Letters 106, no. 19 (2011). https://doi.org/10.1103/physrevlett.106.196101.
LibreCat | DOI
 
[185]
2011 | Journal Article | LibreCat-ID: 13567
Konopka, A., S. Greulich-Weber, V. Dierolf, H.X. Jiang, Uwe Gerstmann, E. Rauls, S. Sanna, and Wolf Gero Schmidt. “Microscopic Structure and Energy Transfer of Vacancy-Related Defect Pairs with Erbium in Wide-Gap Semiconductors.” Optical Materials 33 (2011): 1041–44. https://doi.org/10.1016/j.optmat.2010.12.005.
LibreCat | DOI
 
[184]
2011 | Journal Article | LibreCat-ID: 13568
Mietze, C., M. Landmann, E. Rauls, H. Machhadani, S. Sakr, M. Tchernycheva, F. H. Julien, Wolf Gero Schmidt, K. Lischka, and Donat Josef As. “Band Offsets in Cubic GaN/AlN Superlattices.” Physical Review B 83, no. 19 (2011). https://doi.org/10.1103/physrevb.83.195301.
LibreCat | DOI
 
[183]
2011 | Journal Article | LibreCat-ID: 13569
Favero, P.P., A.C. Ferraz, Wolf Gero Schmidt, and R. Miotto. “Driving Forces for the Adsorption of Cyclopentene on InP(001).” Surface Science 605 (2011): 824–30. https://doi.org/10.1016/j.susc.2011.01.027.
LibreCat | DOI
 
[182]
2011 | Journal Article | LibreCat-ID: 13570
Müllegger, S., M. Rashidi, T. Lengauer, E. Rauls, Wolf Gero Schmidt, G. Knör, W. Schöfberger, and R. Koch. “Asymmetric Saddling of Single Porphyrin Molecules on Au(111).” Physical Review B 83, no. 16 (2011). https://doi.org/10.1103/physrevb.83.165416.
LibreCat | DOI
 
[181]
2011 | Journal Article | LibreCat-ID: 13571
Thierfelder, C., M. Witte, S. Blankenburg, E. Rauls, and Wolf Gero Schmidt. “Methane Adsorption on Graphene from First Principles Including Dispersion Interaction.” Surface Science 605 (2011): 746–49. https://doi.org/10.1016/j.susc.2011.01.012.
LibreCat | DOI
 
[180]
2011 | Journal Article | LibreCat-ID: 13823
Sanna, S., G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and Wolf Gero Schmidt. “Vibrational Properties of the LiNbO3 Z-Surfaces.” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control 58, no. 9 (2011): 1751–56. https://doi.org/10.1109/tuffc.2011.2012.
LibreCat | DOI
 
[179]
2011 | Journal Article | LibreCat-ID: 13824
Zirkelbach, F., B. Stritzker, K. Nordlund, J. K. N. Lindner, Wolf Gero Schmidt, and E. Rauls. “Combined Ab Initio and Classical Potential Simulation Study on Silicon Carbide Precipitation in Silicon.” Physical Review B 84, no. 6 (2011). https://doi.org/10.1103/physrevb.84.064126.
LibreCat | DOI
 
[178]
2011 | Journal Article | LibreCat-ID: 13825
Sanna, S., C. Thierfelder, S. Wippermann, T. P. Sinha, and Wolf Gero Schmidt. “Barium Titanate Ground- and Excited-State Properties from First-Principles Calculations.” Physical Review B 83, no. 5 (2011). https://doi.org/10.1103/physrevb.83.054112.
LibreCat | DOI
 
[177]
2011 | Journal Article | LibreCat-ID: 4543
Sanna, S., Gerhard Berth, W. Hahn, A. Widhalm, Artur Zrenner, and Wolf Gero Schmidt. “Localised Phonon Modes at LiNbO3(0001) Surfaces.” Ferroelectrics 419, no. 1 (2011): 1–8. https://doi.org/10.1080/00150193.2011.594396.
LibreCat | DOI
 
[176]
2010 | Journal Article | LibreCat-ID: 13573
Thierfelder, Christian, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt. “Do We Know the Band Gap of Lithium Niobate?” Physica Status Solidi C 7, no. 2 (2010): 362–65. https://doi.org/10.1002/pssc.200982473.
LibreCat | Files available | DOI | WoS
 
[175]
2010 | Journal Article | LibreCat-ID: 13574
Gerstmann, Uwe, M. Rohrmüller, F. Mauri, and Wolf Gero Schmidt. “Ab Initiog-Tensor Calculation for Paramagnetic Surface States: Hydrogen Adsorption at Si Surfaces.” Physica Status Solidi (C) 7, no. 2 (2010): 157–60. https://doi.org/10.1002/pssc.200982462.
LibreCat | DOI
 
[174]
2010 | Journal Article | LibreCat-ID: 13581
Wippermann, S., Wolf Gero Schmidt, F. Bechstedt, S. Chandola, K. Hinrichs, M. Gensch, N. Esser, K. Fleischer, and J. F. McGilp. “Optical Anisotropy of Si(111)-(4 × 1)/(8 × 2)-In Nanowires Calculated Fromfirst-Principles.” Physica Status Solidi (C) 7, no. 2 (2010): 133–36. https://doi.org/10.1002/pssc.200982413.
LibreCat | DOI
 
[173]
2010 | Journal Article | LibreCat-ID: 13656
Bihler, C., Uwe Gerstmann, M. Hoeb, T. Graf, M. Gjukic, Wolf Gero Schmidt, M. Stutzmann, and M. S. Brandt. “Manganese-Hydrogen Complexes InGa1−xMnxN.” Physical Review B 80, no. 20 (2010). https://doi.org/10.1103/physrevb.80.205205.
LibreCat | DOI
 
[172]
2010 | Journal Article | LibreCat-ID: 13826
Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization.” The Journal of Physical Chemistry Letters 1 (2010): 3266–70. https://doi.org/10.1021/jz101389u.
LibreCat | DOI
 
[171]
2010 | Journal Article | LibreCat-ID: 13827
Wippermann, S., and Wolf Gero Schmidt. “Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array.” Physical Review Letters 105, no. 12 (2010). https://doi.org/10.1103/physrevlett.105.126102.
LibreCat | DOI
 
[170]
2010 | Journal Article | LibreCat-ID: 13828
Zirkelbach, F., B. Stritzker, K. Nordlund, J. K. N. Lindner, Wolf Gero Schmidt, and E. Rauls. “Defects in Carbon Implanted Silicon Calculated by Classical Potentials and First-Principles Methods.” Physical Review B 82, no. 9 (2010). https://doi.org/10.1103/physrevb.82.094110.
LibreCat | DOI
 
[169]
2010 | Journal Article | LibreCat-ID: 13829
Krivosheeva, A.V., S. Sanna, and Wolf Gero Schmidt. “First-Principles Investigation of CO Adsorption on Pt/Ge(001)-(4×2).” Computational Materials Science 49, no. 4 (2010): 895–98. https://doi.org/10.1016/j.commatsci.2010.06.043.
LibreCat | DOI
 
[168]
2010 | Journal Article | LibreCat-ID: 13830
Rauls, E., J. Wiebe, and Wolf Gero Schmidt. “Understanding the Cubic AlN Growth Plane from First Principles.” Journal of Crystal Growth 312 (2010): 2892–95. https://doi.org/10.1016/j.jcrysgro.2010.07.027.
LibreCat | DOI
 
[167]
2010 | Journal Article | LibreCat-ID: 13831
Speiser, E., S. Chandola, K. Hinrichs, M. Gensch, C. Cobet, S. Wippermann, Wolf Gero Schmidt, et al. “Metal-Insulator Transition in Si(111)-(4 × 1)/(8 × 2)-In Studied by Optical Spectroscopy.” Physica Status Solidi (B) 247, no. 8 (2010): 2033–39. https://doi.org/10.1002/pssb.200983961.
LibreCat | DOI
 
[166]
2010 | Journal Article | LibreCat-ID: 13832
Thierfelder, C., and Wolf Gero Schmidt. “First-Principles Study of Water Adsorption and a High-Density Interfacial Ice Structure on(1×1)-O/Rh(111).” Physical Review B 82, no. 11 (2010). https://doi.org/10.1103/physrevb.82.115402.
LibreCat | DOI
 
[165]
2010 | Journal Article | LibreCat-ID: 13833
Sanna, Simone, and Wolf Gero Schmidt. “Lithium NiobateX-Cut,Y-Cut, AndZ-Cut Surfaces Fromab Initiotheory.” Physical Review B 81, no. 21 (2010). https://doi.org/10.1103/physrevb.81.214116.
LibreCat | DOI
 
[164]
2010 | Journal Article | LibreCat-ID: 13834
Sanna, Simone, and Wolf Gero Schmidt. “GaN/LiNbO3 (0001) Interface Formation Calculated from First-Principles.” Applied Surface Science 256 (2010): 5740–43. https://doi.org/10.1016/j.apsusc.2010.03.098.
LibreCat | DOI
 
[163]
2010 | Journal Article | LibreCat-ID: 13835
Scholle, A., S. Greulich-Weber, Donat Josef As, Ch. Mietze, N. T. Son, C. Hemmingsson, B. Monemar, et al. “Magnetic Characterization of Conductance Electrons in GaN.” Physica Status Solidi (B) 247, no. 7 (2010): 1728–31. https://doi.org/10.1002/pssb.200983582.
LibreCat | DOI
 
[162]
2010 | Journal Article | LibreCat-ID: 13836
Rauls, E., S. Blankenburg, and Wolf Gero Schmidt. “Chemical Reactivity on Surfaces: Modeling the Imide Synthesis from DATP and PTCDA on Au(111).” Physical Review B 81, no. 12 (2010). https://doi.org/10.1103/physrevb.81.125401.
LibreCat | DOI
 
[161]
2010 | Journal Article | LibreCat-ID: 13837
Scholle, Andreas, Siegmund Greulich-Weber, Eva Rauls, Wolf Gero Schmidt, and Uwe Gerstmann. “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC.” Materials Science Forum 645–648 (2010): 403–6. https://doi.org/10.4028/www.scientific.net/msf.645-648.403.
LibreCat | DOI
 
[160]
2010 | Journal Article | LibreCat-ID: 13838
Sanna, Simone, and Wolf Gero Schmidt. “GaN Growth on LiNbO3 (0001) - a First-Principles Simulation.” Physica Status Solidi (C) 7, no. 7–8 (2010): 2272–74. https://doi.org/10.1002/pssc.200983649.
LibreCat | DOI
 
[159]
2010 | Journal Article | LibreCat-ID: 13839
Blankenburg, S., and Wolf Gero Schmidt. “Temperature Dependent Stability of Self-Assembled Molecular Rows.” Physica Status Solidi (C) 7, no. 2 (2010): 415–17. https://doi.org/10.1002/pssc.200982460.
LibreCat | DOI
 
[158]
2010 | Journal Article | LibreCat-ID: 13841
Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “The Physics of Highly Ordered Molecular Rows.” Physica Status Solidi (C) 7, no. 2 (2010): 153–56. https://doi.org/10.1002/pssc.200982459.
LibreCat | DOI
 
[157]
2010 | Journal Article | LibreCat-ID: 13842
Sanna, Simone, Alexander V. Gavrilenko, and Wolf Gero Schmidt. “Ab Initio Investigation of the LiNbO3(0001) Surface.” Physica Status Solidi (C) 7, no. 2 (2010): 145–48. https://doi.org/10.1002/pssc.200982456.
LibreCat | DOI
 
[156]
2010 | Journal Article | LibreCat-ID: 13843
Wippermann, S., Wolf Gero Schmidt, P. Thissen, and G. Grundmeier. “Dissociative and Molecular Adsorption of Water Onα-Al2O3(0001).” Physica Status Solidi (C) 7, no. 2 (2010): 137–40. https://doi.org/10.1002/pssc.200982423.
LibreCat | DOI
 
[155]
2009 | Journal Article | LibreCat-ID: 13576
Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “The Physics of Highly Ordered Molecular Rows.” Physica Status Solidi (C), 2009, 153–56. https://doi.org/10.1002/pssc.200982459.
LibreCat | DOI
 
[154]
2009 | Journal Article | LibreCat-ID: 13577
Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “The Physics of Highly Ordered Molecular Rows.” Physica Status Solidi (C) 7, no. 2 (2009): 153–56. https://doi.org/10.1002/pssc.200982459.
LibreCat | DOI
 
[153]
2009 | Journal Article | LibreCat-ID: 13578
Sanna, Simone, Alexander V. Gavrilenko, and Wolf Gero Schmidt. “Ab Initioinvestigation of the LiNbO3(0001) Surface.” Physica Status Solidi (C), 2009, 145–48. https://doi.org/10.1002/pssc.200982456.
LibreCat | DOI
 
[152]
2009 | Journal Article | LibreCat-ID: 13579
Sanna, Simone, Alexander V. Gavrilenko, and Wolf Gero Schmidt. “Ab Initioinvestigation of the LiNbO3(0001) Surface.” Physica Status Solidi (C) 7, no. 2 (2009): 145–48. https://doi.org/10.1002/pssc.200982456.
LibreCat | DOI
 
[151]
2009 | Journal Article | LibreCat-ID: 13580
Wippermann, S., Wolf Gero Schmidt, P. Thissen, and Guido Grundmeier. “Dissociative and Molecular Adsorption of Water Onα-Al2O3(0001).” Physica Status Solidi (C) 7, no. 2 (2009): 137–40. https://doi.org/10.1002/pssc.200982423.
LibreCat | DOI
 
[150]
2009 | Journal Article | LibreCat-ID: 13583
Scholle, A., S. Greulich-Weber, E. Rauls, Wolf Gero Schmidt, and Uwe Gerstmann. “Vacancy Clusters Created via Room Temperature Irradiation in 6H-SiC.” Physica B: Condensed Matter 404 (2009): 4742–44. https://doi.org/10.1016/j.physb.2009.08.123.
LibreCat | DOI
 
[149]
2009 | Journal Article | LibreCat-ID: 13655
Thissen, P., G. Grundmeier, S. Wippermann, and Wolf Gero Schmidt. “Water Adsorption on the α-Al2O3(0001) Surface.” Physical Review B 80, no. 24 (2009). https://doi.org/10.1103/physrevb.80.245403.
LibreCat | DOI
 
[148]
2009 | Journal Article | LibreCat-ID: 13657
Sanna, Simone, Wolf Gero Schmidt, Th. Frauenheim, and Uwe Gerstmann. “Rare-Earth Defect Pairs in GaN: LDA+U Calculations.” Physical Review B 80, no. 10 (2009). https://doi.org/10.1103/physrevb.80.104120.
LibreCat | DOI
 
[147]
2009 | Journal Article | LibreCat-ID: 13658
Passmann, Regina, Priscila Favero, Wolf Gero Schmidt, Ronei Miotto, Walter Braun, Wolfgang Richter, Michael Kneissl, Norbert Esser, and Patrick Vogt. “Adsorption Structure of Cyclopentene on InP(001)(2×4).” Physical Review B 80, no. 12 (2009). https://doi.org/10.1103/physrevb.80.125303.
LibreCat | DOI
 
[146]
2009 | Journal Article | LibreCat-ID: 13659
Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures.” The Journal of Physical Chemistry C 113 (2009): 12653–57. https://doi.org/10.1021/jp902337p.
LibreCat | DOI
 
[145]
2009 | Journal Article | LibreCat-ID: 13660
Chandola, S., K. Hinrichs, M. Gensch, N. Esser, S. Wippermann, Wolf Gero Schmidt, F. Bechstedt, K. Fleischer, and J. F. McGilp. “Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response.” Physical Review Letters 102, no. 22 (2009). https://doi.org/10.1103/physrevlett.102.226805.
LibreCat | DOI
 
[144]
2009 | Journal Article | LibreCat-ID: 13661
Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Chainlike Au−O Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles.” The Journal of Physical Chemistry C 113 (2009): 5690–99. https://doi.org/10.1021/jp810581s.
LibreCat | DOI
 
[143]
2009 | Journal Article | LibreCat-ID: 13662
Blankenburg, S, and Wolf Gero Schmidt. “Glutamic Acid Adsorbed on Ag(110): Direct and Indirect Molecular Interactions.” Journal of Physics: Condensed Matter 21 (2009). https://doi.org/10.1088/0953-8984/21/18/185001.
LibreCat | DOI
 
[142]
2009 | Journal Article | LibreCat-ID: 13664
Lange, B., R. Posner, K. Pohl, C. Thierfelder, Guido Grundmeier, S. Blankenburg, and Wolf Gero Schmidt. “Water Adsorption on Hydrogenated Si(111) Surfaces.” Surface Science 603 (2009): 60–64. https://doi.org/10.1016/j.susc.2008.10.030.
LibreCat | DOI
 
[141]
2009 | Journal Article | LibreCat-ID: 13665
Landmann, M., E. Rauls, and Wolf Gero Schmidt. “First-Principles Calculations of Clean Au(110) Surfaces and Chemisorption of Atomic Oxygen.” Physical Review B 79, no. 4 (2009). https://doi.org/10.1103/physrevb.79.045412.
LibreCat | DOI
 
[140]
2009 | Journal Article | LibreCat-ID: 13844
Savchenko, D.V., Andreas Pöppl, Ekaterina N. Kalabukhova, Siegmund Greulich-Weber, Eva Rauls, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC.” Materials Science Forum 615–617 (2009): 343–46. https://doi.org/10.4028/www.scientific.net/msf.615-617.343.
LibreCat | DOI
 
[139]
2008 | Journal Article | LibreCat-ID: 13663
Wippermann, S., and Wolf Gero Schmidt. “Optical Anisotropy of the In/Si(111)(4×1)/(8×2) Nanowire Array.” Surface Science 603 (2008): 247–50. https://doi.org/10.1016/j.susc.2008.11.013.
LibreCat | DOI
 
[138]
2008 | Journal Article | LibreCat-ID: 13666
Wippermann, S., and Wolf Gero Schmidt. “Water Adsorption on Clean Ni(111) and p(2×2)-Ni(111)-O Surfaces Calculated from First Principles.” Physical Review B 78, no. 23 (2008). https://doi.org/10.1103/physrevb.78.235439.
LibreCat | DOI
 
[137]
2008 | Journal Article | LibreCat-ID: 13668
Rauls, E., and Wolf Gero Schmidt. “Influence of the Side Group Aromaticity on the Organic Molecule Adsorption on Cu(110).” Journal of Physical Chemistry C 112 (2008): 11490–94. https://doi.org/10.1021/jp8037297.
LibreCat | DOI
 
[136]
2008 | Journal Article | LibreCat-ID: 13669
Rauls, E., S. J. Dijkstra, and Wolf Gero Schmidt. “Atomic Structure and Energetics of Thec-GaN(001) Surface.” Physical Review B 78, no. 11 (2008). https://doi.org/10.1103/physrevb.78.113302.
LibreCat | DOI
 
[135]
2008 | Journal Article | LibreCat-ID: 13670
Rauls, E., S. Blankenburg, and Wolf Gero Schmidt. “DFT Calculations of Adenine Adsorption on Coin Metal (110) Surfaces.” Surface Science 602 (2008): 2170–74. https://doi.org/10.1016/j.susc.2008.04.029.
LibreCat | DOI
 
[134]
2008 | Journal Article | LibreCat-ID: 13671
Hermann, A., Wolf Gero Schmidt, and P. Schwerdtfeger. “Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects.” Physical Review Letters 100, no. 20 (2008). https://doi.org/10.1103/physrevlett.100.207403.
LibreCat | DOI
 
[133]
2008 | Journal Article | LibreCat-ID: 13672
Hermann, A, P Schwerdtfeger, and Wolf Gero Schmidt. “Theoretical Study of the Localization of Excess Electrons at the Surface of Ice.” Journal of Physics: Condensed Matter 20 (2008). https://doi.org/10.1088/0953-8984/20/22/225003.
LibreCat | DOI
 
[132]
2008 | Journal Article | LibreCat-ID: 13673
Rakel, Munise, Christoph Cobet, Norbert Esser, Frank Fuchs, Friedhelm Bechstedt, Rüdiger Goldhahn, Wolf Gero Schmidt, and William Schaff. “GaN and InN Conduction-Band States Studied by Ellipsometry.” Physical Review B 77, no. 11 (2008). https://doi.org/10.1103/physrevb.77.115120.
LibreCat | DOI
 
[131]
2008 | Journal Article | LibreCat-ID: 13674
Wippermann, S., N. Koch, and Wolf Gero Schmidt. “Adatom-Induced Conductance Modification of In Nanowires: Potential-Well Scattering and Structural Effects.” Physical Review Letters 100, no. 10 (2008). https://doi.org/10.1103/physrevlett.100.106802.
LibreCat | DOI
 
[130]
2008 | Journal Article | LibreCat-ID: 13675
Lange, B., and Wolf Gero Schmidt. “Ammonia Adsorption on Cl/Si(001): First-Principles Calculations.” Surface Science 602 (2008): 1207–11. https://doi.org/10.1016/j.susc.2008.01.024.
LibreCat | DOI
 
[129]
2008 | Journal Article | LibreCat-ID: 13676
Schmidt, Wolf Gero, M. Albrecht, S. Wippermann, S. Blankenburg, E. Rauls, F. Fuchs, C. Rödl, J. Furthmüller, and A. Hermann. “LiNbO3ground- and Excited-State Properties from First-Principles Calculations.” Physical Review B 77 (2008). https://doi.org/10.1103/physrevb.77.035106.
LibreCat | DOI
 
[128]
2007 | Journal Article | LibreCat-ID: 13677
Thierfelder, C., and Wolf Gero Schmidt. “Ethanol Adsorbed on Ice: A First-Principles Study.” Physical Review B 76, no. 19 (2007). https://doi.org/10.1103/physrevb.76.195426.
LibreCat | DOI
 
[127]
2007 | Journal Article | LibreCat-ID: 13678
Blankenburg, S., and Wolf Gero Schmidt. “Long-Range Chiral Recognition Due to Substrate Locking and Substrate-Adsorbate Charge Transfer.” Physical Review Letters 99, no. 19 (2007). https://doi.org/10.1103/physrevlett.99.196107.
LibreCat | DOI
 
[126]
2007 | Journal Article | LibreCat-ID: 13680
Blankenburg, S, and Wolf Gero Schmidt. “Steric Effects and Chirality in the Adsorption of Glycine and Phenylglycine on Cu(110).” Nanotechnology 18 (2007). https://doi.org/10.1088/0957-4484/18/42/424030.
LibreCat | DOI
 
[125]
2007 | Journal Article | LibreCat-ID: 13681
Wippermann, S., Wolf Gero Schmidt, A. Calzolari, M. Buongiorno Nardelli, A.A. Stekolnikov, K. Seino, and F. Bechstedt. “Quantum Conductance of In Nanowires on Si(111) from First Principles Calculations.” Surface Science, 2007, 4045–47. https://doi.org/10.1016/j.susc.2007.04.053.
LibreCat | DOI
 
[124]
2007 | Journal Article | LibreCat-ID: 13682
Bernholc, J., W. Lu, S. M. Nakhmanson, P.H. Hahn, V. Meunier, M. Buongiorno Nardelli, and Wolf Gero Schmidt. “Atomic Scale Design of Nanostructures.” Molecular Physics, 2007, 147–56. https://doi.org/10.1080/00268970701189186.
LibreCat | DOI
 
[123]
2007 | Journal Article | LibreCat-ID: 13683
Stekolnikov, A. A., K. Seino, F. Bechstedt, S. Wippermann, Wolf Gero Schmidt, A. Calzolari, and M. Buongiorno Nardelli. “Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance.” Physical Review Letters 98, no. 2 (2007). https://doi.org/10.1103/physrevlett.98.026105.
LibreCat | DOI
 
[122]
2006 | Journal Article | LibreCat-ID: 13684
Letzig, T., F. Willig, P. H. Hahn, and Wolf Gero Schmidt. “Experimental and Theoretical Evidence for a Hydrogen Stabilizedc(2×2)Reconstruction of the P-Rich InP(001) Surface.” Physical Review B 74, no. 24 (2006). https://doi.org/10.1103/physrevb.74.245307.
LibreCat | DOI
 
[121]
2006 | Journal Article | LibreCat-ID: 13685
Preuss, M., F. Bechstedt, Wolf Gero Schmidt, J. Sochos, B. Schröter, and W. Richter. “Clean and Pyrrole-Functionalized Si- and C-Terminated SiC Surfaces: First-Principles Calculations of Geometry and Energetics Compared with LEED and XPS.” Physical Review B 74, no. 23 (2006). https://doi.org/10.1103/physrevb.74.235406.
LibreCat | DOI
 
[120]
2006 | Journal Article | LibreCat-ID: 13686
Schmidt, Wolf Gero, K. Seino, M. Preuss, A. Hermann, F. Ortmann, and F. Bechstedt. “Organic Molecule Adsorption on Solid Surfaces: Chemical Bonding, Mutual Polarisation and Dispersion Interaction.” Applied Physics A 85 (2006): 387–97. https://doi.org/10.1007/s00339-006-3691-0.
LibreCat | DOI
 
[119]
2006 | Journal Article | LibreCat-ID: 13688
Blankenburg, S., and Wolf Gero Schmidt. “Adsorption of Phenylglycine on Copper: Density Functional Calculations.” Physical Review B 74, no. 15 (2006). https://doi.org/10.1103/physrevb.74.155419.
LibreCat | DOI
 
[118]
2006 | Journal Article | LibreCat-ID: 13689
Preuss, M., R. Miotto, F. Bechstedt, T. Rada, N. V. Richardson, and Wolf Gero Schmidt. “Structure, Energetics, and Vibrational Spectra of Perylene Adsorbed on Si(001): First-Principles Calculations Compared with STM and HREELS.” Physical Review B 74, no. 11 (2006). https://doi.org/10.1103/physrevb.74.115402.
LibreCat | DOI
 
[117]
2006 | Journal Article | LibreCat-ID: 13690
Thierfelder, C., A. Hermann, P. Schwerdtfeger, and Wolf Gero Schmidt. “Strongly Bonded Water Monomers on the Ice Ih Basal Plane: Density-Functional Calculations.” Physical Review B 74, no. 4 (2006). https://doi.org/10.1103/physrevb.74.045422.
LibreCat | DOI
 
[116]
2006 | Journal Article | LibreCat-ID: 13691
Biering, S., A. Hermann, and Wolf Gero Schmidt. “Adsorption of Water on Chlorine-Terminated Si(111) from First Principles: Substrate-Induced Ordering versus Intermolecular Interactions.” Physical Review B 73, no. 23 (2006). https://doi.org/10.1103/physrevb.73.235429.
LibreCat | DOI
 
[115]
2006 | Journal Article | LibreCat-ID: 13692
Schmidt, Wolf Gero, A. Hermann, F. Fuchs, and F. Bechstedt. “Si(001) Surface Optical Anisotropies Induced by π-Conjugated Overlayers and Oxidation.” Current Applied Physics 6 (2006): 525–30. https://doi.org/10.1016/j.cap.2005.11.069.
LibreCat | DOI
 
[114]
2006 | Journal Article | LibreCat-ID: 13693
Schmidt, Wolf Gero, and K. Seino. “Si(001) c(4×2)–p(2×2) Surface Phase Transitions Induced by Electric Fields and Doping.” Current Applied Physics 6 (2006): 331–33. https://doi.org/10.1016/j.cap.2005.11.012.
LibreCat | DOI
 
[113]
2006 | Journal Article | LibreCat-ID: 13694
Seino, K., Wolf Gero Schmidt, and A. Ohtake. “Ga-RichGaAs(001)Surface Fromab Initiocalculations: Atomic Structure of the(4×6)and(6×6)Reconstructions.” Physical Review B 73, no. 3 (2006). https://doi.org/10.1103/physrevb.73.035317.
LibreCat | DOI
 
[112]
2006 | Journal Article | LibreCat-ID: 13695
Hahn, P. H., Wolf Gero Schmidt, and F. Bechstedt. “Molecular Electronic Excitations Calculated from a Solid-State Approach: Methodology and Numerics.” Physical Review B 72, no. 24 (2006). https://doi.org/10.1103/physrevb.72.245425.
LibreCat | DOI
 
[111]
2006 | Journal Article | LibreCat-ID: 13845
Ortmann, F., F. Bechstedt, and Wolf Gero Schmidt. “Semiempirical van Der Waals Correction to the Density Functional Description of Solids and Molecular Structures.” Physical Review B 73, no. 20 (2006). https://doi.org/10.1103/physrevb.73.205101.
LibreCat | DOI
 
[110]
2005 | Journal Article | LibreCat-ID: 13696
Bechstedt, F., K. Seino, P. H. Hahn, and Wolf Gero Schmidt. “Quasiparticle Bands and Optical Spectra of Highly Ionic Crystals: AlN and NaCl.” Physical Review B 72, no. 24 (2005). https://doi.org/10.1103/physrevb.72.245114.
LibreCat | DOI
 
[109]
2005 | Journal Article | LibreCat-ID: 13697
Ortmann, F., Wolf Gero Schmidt, and F. Bechstedt. “Attracted by Long-Range Electron Correlation: Adenine on Graphite.” Physical Review Letters 95, no. 18 (2005). https://doi.org/10.1103/physrevlett.95.186101.
LibreCat | DOI
 
[108]
2005 | Journal Article | LibreCat-ID: 13698
Schmidt, Wolf Gero. “Calculation of Reflectance Anisotropy for Semiconductor Surface Exploration.” Physica Status Solidi (B) 242, no. 13 (2005): 2751–64. https://doi.org/10.1002/pssb.200541112.
LibreCat | DOI
 
[107]
2005 | Journal Article | LibreCat-ID: 13699
Hahn, P. H., K. Seino, Wolf Gero Schmidt, J. Furthmüller, and F. Bechstedt. “Quasiparticle and Excitonic Effects in the Optical Spectra of Diamond, SiC, Si, GaP, GaAs, InP, and AlN.” Physica Status Solidi (B) 242, no. 13 (2005): 2720–28. https://doi.org/10.1002/pssb.200541128.
LibreCat | DOI
 
[106]
2005 | Journal Article | LibreCat-ID: 13700
Esser, N., M. Rakel, C. Cobet, Wolf Gero Schmidt, W. Braun, and M. Cardona. “VUV-Ellipsometry on GaN: Probing Conduction Band Properties by Core Level Excitations.” Physica Status Solidi (B) 242, no. 13 (2005): 2601–9. https://doi.org/10.1002/pssb.200541315.
LibreCat | DOI
 
[105]
2005 | Journal Article | LibreCat-ID: 13701
Fuchs, F., Wolf Gero Schmidt, and F. Bechstedt. “Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations.” The Journal of Physical Chemistry B 109 (2005): 17649–53. https://doi.org/10.1021/jp0501087.
LibreCat | DOI
 
[104]
2005 | Journal Article | LibreCat-ID: 13702
Fuchs, F., Wolf Gero Schmidt, and F. Bechstedt. “Understanding the Optical Anisotropy of Oxidized Si(001) Surfaces.” Physical Review B 72, no. 7 (2005). https://doi.org/10.1103/physrevb.72.075353.
LibreCat | DOI
 
[103]
2005 | Journal Article | LibreCat-ID: 13703
Preuss, M., Wolf Gero Schmidt, and F. Bechstedt. “Coulombic Amino Group-Metal Bonding: Adsorption of Adenine on Cu(110).” Physical Review Letters 94 (2005). https://doi.org/10.1103/physrevlett.94.236102.
LibreCat | DOI
 
[102]
2005 | Journal Article | LibreCat-ID: 13704
Seino, K., and Wolf Gero Schmidt. “Conformation-Selective Adsorption of 2,3-Butanediol on Si(001).” Surface Science, 2005, 191–96. https://doi.org/10.1016/j.susc.2005.04.029.
LibreCat | DOI
 
[101]
2005 | Journal Article | LibreCat-ID: 13705
Leitsmann, R., Wolf Gero Schmidt, P. H. Hahn, and F. Bechstedt. “Second-Harmonic Polarizability Including Electron-Hole Attraction from Band-Structure Theory.” Physical Review B 71 (2005). https://doi.org/10.1103/physrevb.71.195209.
LibreCat | DOI
 
[100]
2005 | Journal Article | LibreCat-ID: 13706
Hermann, A., Wolf Gero Schmidt, and F. Bechstedt. “Optical Response Ofπ-Conjugated Molecular Monolayer Adsorbed on the Semiconductor Si(001) Surface: A First-Principles Study.” Physical Review B 71 (2005). https://doi.org/10.1103/physrevb.71.153311.
LibreCat | DOI
 
[99]
2005 | Journal Article | LibreCat-ID: 13707
Hermann, Andreas, Wolf Gero Schmidt, and Friedhelm Bechstedt. “Phenanthrenequinone Adsorbed on Si(001):  Geometries, Electronic Properties, and Optical Response.” The Journal of Physical Chemistry B 109 (2005): 7928–33. https://doi.org/10.1021/jp0500182.
LibreCat | DOI
 
[98]
2005 | Journal Article | LibreCat-ID: 13709
Hahn, P. H., Wolf Gero Schmidt, K. Seino, M. Preuss, F. Bechstedt, and J. Bernholc. “Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding.” Physical Review Letters 94 (2005): 037404. https://doi.org/10.1103/physrevlett.94.037404.
LibreCat | DOI
 
[97]
2005 | Journal Article | LibreCat-ID: 13846
Hahn, P. H., Wolf Gero Schmidt, and F. Bechstedt. “Molecular Electronic Excitations Calculated from a Solid-State Approach: Methodology and Numerics.” Physical Review B 72, no. 24 (2005). https://doi.org/10.1103/physrevb.72.245425.
LibreCat | DOI
 
[96]
2004 | Journal Article | LibreCat-ID: 13710
Ohtake, Akihiro, Pavel Kocán, Kaori Seino, Wolf Gero Schmidt, and Nobuyuki Koguchi. “Ga-Rich Limit of Surface Reconstructions on GaAs(001): Atomic Structure of the(4×6)Phase.” Physical Review Letters 93 (2004): 266101. https://doi.org/10.1103/physrevlett.93.266101.
LibreCat | DOI
 
[95]
2004 | Journal Article | LibreCat-ID: 13711
Seino, K., and Wolf Gero Schmidt. “H2O on Si(001): Surface Optical Anisotropy from First-Principles Calculations.” Surface Science 571, no. 157 (2004): 157–60. https://doi.org/10.1016/j.susc.2004.08.012.
LibreCat | DOI
 
[94]
2004 | Journal Article | LibreCat-ID: 13712
Schmidt, Wolf Gero, F Fuchs, A Hermann, K Seino, F Bechstedt, R Paßmann, M Wahl, et al. “Oxidation- and Organic-Molecule-Induced Changes of the Si Surface Optical Anisotropy:Ab Initiopredictions.” Journal of Physics: Condensed Matter 16 (2004): S4323–34. https://doi.org/10.1088/0953-8984/16/39/007.
LibreCat | DOI
 
[93]
2004 | Journal Article | LibreCat-ID: 13713
Palummo, M, O Pulci, R Del Sole, A Marini, P Hahn, Wolf Gero Schmidt, and F Bechstedt. “The Bethe–Salpeter Equation: A First-Principles Approach for Calculating Surface Optical Spectra.” Journal of Physics: Condensed Matter 16 (2004): S4313–22. https://doi.org/10.1088/0953-8984/16/39/006.
LibreCat | DOI
 
[92]
2004 | Journal Article | LibreCat-ID: 13715
Preuss, M, Wolf Gero Schmidt, K Seino, and F Bechstedt. “Methylchloride Adsorbed on Si(001): An Ab Initio Study.” Applied Surface Science 234 (2004): 155–61. https://doi.org/10.1016/j.apsusc.2004.05.041.
LibreCat | DOI
 
[91]
2004 | Journal Article | LibreCat-ID: 13716
Fleischer, K, S Chandola, N Esser, W Richter, J.F McGilp, Wolf Gero Schmidt, S Wang, W Lu, and J Bernholc. “Atomic Indium Nanowires on Si(111): The (4 × 1)–(8 × 2) Phase Transition Studied with Reflectance Anisotropy Spectroscopy.” Applied Surface Science 234 (2004): 302–6. https://doi.org/10.1016/j.apsusc.2004.05.114.
LibreCat | DOI
 
[90]
2004 | Journal Article | LibreCat-ID: 13717
Seino, K., Wolf Gero Schmidt, and F. Bechstedt. “Energetics of Si(001) Surfaces Exposed to Electric Fields and Charge Injection.” Physical Review Letters 93, no. 3 (2004). https://doi.org/10.1103/physrevlett.93.036101.
LibreCat | DOI
 
[89]
2004 | Journal Article | LibreCat-ID: 13718
Preuss, M., Wolf Gero Schmidt, and F. Bechstedt. “Methyl Chloride Adsorption on Si(001)−Electronic Structure.” The Journal of Physical Chemistry B 108 (2004): 7809–13. https://doi.org/10.1021/jp049661z.
LibreCat | DOI
 
[88]
2004 | Journal Article | LibreCat-ID: 13719
Seino, K., Wolf Gero Schmidt, and F. Bechstedt. “Organic Modification of Surface Electronic Properties: A First-Principles Study of Uracil on Si(001).” Physical Review B 69 (2004): 245309. https://doi.org/10.1103/physrevb.69.245309.
LibreCat | DOI
 
[87]
2004 | Journal Article | LibreCat-ID: 13720
Schmidt, Wolf Gero, K. Seino, P.H. Hahn, F. Bechstedt, W. Lu, S. Wang, and J. Bernholc. “Calculation of Surface Optical Properties: From Qualitative Understanding to Quantitative Predictions.” Thin Solid Films 455–456 (2004): 764–71. https://doi.org/10.1016/j.tsf.2003.11.263.
LibreCat | DOI
 
[86]
2004 | Journal Article | LibreCat-ID: 13721
Seino, K., and Wolf Gero Schmidt. “Reflectance Anisotropy of Uracil Covered Si(001) Surfaces: Ab Initio Predictions.” Surface Science 548 (2004): 183–86. https://doi.org/10.1016/j.susc.2003.11.002.
LibreCat | DOI
 
[85]
2004 | Journal Article | LibreCat-ID: 13722
Preuss, M., Wolf Gero Schmidt, K. Seino, J. Furthmüller, and F. Bechstedt. “Ground- and Excited-State Properties of DNA Base Molecules from Plane-Wave Calculations Using Ultrasoft Pseudopotentials.” Journal of Computational Chemistry 25, no. 1 (2004): 112–22. https://doi.org/10.1002/jcc.10372.
LibreCat | DOI
 
[84]
2004 | Journal Article | LibreCat-ID: 4272
Zeiser, Andreas, Norbert Bücking, Jörg Götte, Jens Förstner, Patrick Hahn, Wolf Gero Schmidt, and Andreas Knorr. “Dynamics of the Phonon-Induced Electron Transfer between Semiconductor Bulk and Surface States.” Physica Status Solidi (b) 241, no. 12 (2004): R60–62. https://doi.org/10.1002/pssb.200409060.
LibreCat | Files available | DOI
 
[83]
2003 | Journal Article | LibreCat-ID: 13723
Bechstedt, F., R. Del Sole, S. Glutsch, P. H. Hahn, O. Pulci, and Wolf Gero Schmidt. “Many-Body and Overlayer Effects on Surface Optical Properties.” Physica Status Solidi (B) 240, no. 3 (2003): 469–79. https://doi.org/10.1002/pssb.200303827.
LibreCat | DOI
 
[82]
2003 | Journal Article | LibreCat-ID: 13724
Pristovsek, M., S. Tsukamoto, A. Ohtake, N. Koguchi, B. G. Orr, Wolf Gero Schmidt, and J. Bernholc. “Gallium-Rich Reconstructions on GaAs(001).” Physica Status Solidi (B) 240, no. 1 (2003): 91–98. https://doi.org/10.1002/pssb.200301885.
LibreCat | DOI
 
[81]
2003 | Journal Article | LibreCat-ID: 13725
Lu, Wenchang, Wolf Gero Schmidt, and J. Bernholc. “Cycloaddition Reaction versus Dimer Cleavage at TheSi(001):C5H8interface.” Physical Review B 68 (2003): 115327. https://doi.org/10.1103/physrevb.68.115327.
LibreCat | DOI
 
[80]
2003 | Journal Article | LibreCat-ID: 13726
Castillo, C., Bernardo S. Mendoza, Wolf Gero Schmidt, P. H. Hahn, and F. Bechstedt. “Layer-by-Layer Analysis of Surface Reflectance Anisotropy in Semiconductors.” Physical Review B 68 (2003): 041310(R). https://doi.org/10.1103/physrevb.68.041310.
LibreCat | DOI
 
[79]
2003 | Journal Article | LibreCat-ID: 13727
Wang, Shuchun, Wenchang Lu, Wolf Gero Schmidt, and J. Bernholc. “Nanowire-Induced Optical Anisotropy of the Si(111)-In Surface.” Physical Review B 68 (2003): 035329. https://doi.org/10.1103/physrevb.68.035329.
LibreCat | DOI
 
[78]
2003 | Journal Article | LibreCat-ID: 13728
Hahn, P. H., Wolf Gero Schmidt, F. Bechstedt, O. Pulci, and R. Del Sole. “P-RichGaP(001)(2×1)/(2×2)Surface:  A Hydrogen-Adsorbate Structure Determined from First-Principles Calculations.” Physical Review B 68 (2003): 033311. https://doi.org/10.1103/physrevb.68.033311.
LibreCat | DOI
 
[77]
2003 | Journal Article | LibreCat-ID: 13729
Schmidt, Wolf Gero, and K. Seino. “Pyrrole (C4H4NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles.” Surface Review and Letters 10, no. 2–3 (2003): 221–26. https://doi.org/10.1142/s0218625x03004901.
LibreCat | DOI
 
[76]
2003 | Journal Article | LibreCat-ID: 13730
Hahn, P. H., and Wolf Gero Schmidt. “Surface Ordering of P-Rich InP(001): Hydrogen Stabilization vs Electron Correlation.” Surface Review and Letters 10, no. 2–3 (2003): 163–67. https://doi.org/10.1142/s0218625x03004913.
LibreCat | DOI
 
[75]
2003 | Journal Article | LibreCat-ID: 13731
Seino, K., Wolf Gero Schmidt, J. Furthmüller, and F. Bechstedt. “Chemisorption of Pyrrole (C4H4NH) on Si(001) Calculated from First-Principles.” Surface Science 532–535 (2003): 988–92. https://doi.org/10.1016/s0039-6028(03)00159-6.
LibreCat | DOI
 
[74]
2003 | Journal Article | LibreCat-ID: 13732
Seino, K., Wolf Gero Schmidt, M. Preuss, and F. Bechstedt. “Uracil Adsorbed on Si(001):  Structure and Energetics.” The Journal of Physical Chemistry B 107 (2003): 5031–35. https://doi.org/10.1021/jp0342531.
LibreCat | DOI
 
[73]
2003 | Journal Article | LibreCat-ID: 13733
Schmidt, Wolf Gero, P. H. Hahn, F. Bechstedt, N. Esser, P. Vogt, A. Wange, and W. Richter. “InP(001)-(2×1) Surface: A Hydrogen Stabilized Structure.” Physical Review Letters 90, no. 12 (2003): 126101. https://doi.org/10.1103/physrevlett.90.126101.
LibreCat | DOI
 
[72]
2003 | Journal Article | LibreCat-ID: 13734
Schmidt, Wolf Gero, S. Glutsch, P. H. Hahn, and F. Bechstedt. “EfficientO(N2)Method to Solve the Bethe-Salpeter Equation.” Physical Review B 67 (2003): 085307. https://doi.org/10.1103/physrevb.67.085307.
LibreCat | DOI
 
[71]
2003 | Journal Article | LibreCat-ID: 13735
Seino, K., Wolf Gero Schmidt, J. Furthmüller, and F. Bechstedt. “Chemisorption of Pyrrole and Polypyrrole on Si(001).” Physical Review B 66 (2003): 235323. https://doi.org/10.1103/physrevb.66.235323.
LibreCat | DOI
 
[70]
2002 | Journal Article | LibreCat-ID: 13736
Schmidt, Wolf Gero, F. Bechstedt, W. Lu, and J. Bernholc. “Interplay of Surface Reconstruction and Surface Electric Fields in the Optical Anisotropy of GaAs(001).” Physical Review B 66 (2002): 0855334. https://doi.org/10.1103/physrevb.66.085334.
LibreCat | DOI
 
[69]
2002 | Journal Article | LibreCat-ID: 13737
Seino, K., Wolf Gero Schmidt, F. Bechstedt, and J. Bernholc. “Structure and Energetics of Ga-Rich GaAs() Surfaces.” Surface Science 507–510 (2002): 406–10. https://doi.org/10.1016/s0039-6028(02)01278-5.
LibreCat | DOI
 
[68]
2002 | Journal Article | LibreCat-ID: 13738
Schmidt, Wolf Gero, F. Bechstedt, and J. Bernholc. “GaAs(001) Surface Reconstructions: Geometries, Chemical Bonding and Optical Properties.” Applied Surface Science 190 (2002): 264–68. https://doi.org/10.1016/s0169-4332(01)00862-5.
LibreCat | DOI
 
[67]
2002 | Journal Article | LibreCat-ID: 13739
Schmidt, Wolf Gero. “III-V Compound Semiconductor (001) Surfaces.” Applied Physics A: Materials Science & Processing 75 (2002): 89–99. https://doi.org/10.1007/s003390101058.
LibreCat | DOI
 
[66]
2002 | Journal Article | LibreCat-ID: 13740
Hahn, P. H., Wolf Gero Schmidt, and F. Bechstedt. “Bulk Excitonic Effects in Surface Optical Spectra.” Physical Review Letters 88, no. 1 (2002). https://doi.org/10.1103/physrevlett.88.016402.
LibreCat | DOI
 
[65]
2002 | Journal Article | LibreCat-ID: 13741
Schmidt, Wolf Gero, F. Bechstedt, K. Fleischer, C. Cobet, N. Esser, W. Richter, J. Bernholc, and G. Onida. “GaAs(001): Surface Structure and Optical Properties.” Physica Status Solidi (A) 188, no. 4 (2002): 1401–9. https://doi.org/10.1002/1521-396x(200112)188:4<1401::aid-pssa1401>3.0.co;2-1.
LibreCat | DOI
 
[64]
2002 | Journal Article | LibreCat-ID: 13742
Bechstedt, F., Wolf Gero Schmidt, and P.H. Hahn. “Towards a Complete Many-Body Description: Optical Response of Real Surfaces.” Physica Status Solidi (A) 188, no. 4 (2002): 1383–92. https://doi.org/10.1002/1521-396x(200112)188:4<1383::aid-pssa1383>3.0.co;2-g.
LibreCat | DOI
 
[63]
2002 | Journal Article | LibreCat-ID: 13745
Onida, G., Wolf Gero Schmidt, O. Pulci, M. Palummo, A. Marini, C. Hogan, and R. Del Sole. “Theory for Modeling the Optical Properties of Surfaces.” Physica Status Solidi (A) 188, no. 4 (2002): 1233–42. https://doi.org/10.1002/1521-396x(200112)188:4<1233::aid-pssa1233>3.0.co;2-w.
LibreCat | DOI
 
[62]
2002 | Journal Article | LibreCat-ID: 13749
Paget, D., Y. Garreau, M. Sauvage, P. Chiaradia, R. Pinchaux, and Wolf Gero Schmidt. “X-Ray Diffraction Analysis of the Gallium-Rich Surface of GaAs(001).” Physical Review B 64 (2002): 161305(R). https://doi.org/10.1103/physrevb.64.161305.
LibreCat | DOI
 
[61]
2002 | Journal Article | LibreCat-ID: 13750
Pulci, O., K. Lüdge, P. Vogt, N. Esser, Wolf Gero Schmidt, W. Richter, and F. Bechstedt. “First-Principles Study of InP and GaP(001) Surfaces.” Computational Materials Science, 2002, 32–37. https://doi.org/10.1016/s0927-0256(01)00161-6.
LibreCat | DOI
 
[60]
2002 | Journal Article | LibreCat-ID: 13754
Schmidt, Wolf Gero, F. Bechstedt, and J. Bernholc. “Terrace and Step Contributions to the Optical Anisotropy of Si(001) Surfaces.” Physical Review B 63 (2002): 045322. https://doi.org/10.1103/physrevb.63.045322.
LibreCat | DOI
 
[59]
2002 | Journal Article | LibreCat-ID: 13755
Lu, Wenchang, Wolf Gero Schmidt, E. L. Briggs, and J. Bernholc. “Optical Anisotropy of TheSiC(001)-(3×2)Surface: Evidence for the Two-Adlayer Asymmetric-Dimer Model.” Physical Review Letters 85, no. 20 (2002): 4381–84. https://doi.org/10.1103/physrevlett.85.4381.
LibreCat | DOI
 
[58]
2001 | Journal Article | LibreCat-ID: 13751
Esser, N., Wolf Gero Schmidt, C. Cobet, K. Fleischer, A. I. Shkrebtii, B. O. Fimland, and W. Richter. “Atomic Structure and Optical Anisotropy of III–V(001) Surfaces.” Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures 19, no. 5 (2001). https://doi.org/10.1116/1.1394730.
LibreCat | DOI
 
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