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, et al. “Self-Assembly of Isolated Plasmonic Dimers with Sub-5 Nm Gaps on a Metallic Mirror.” Nanoscale Horizons, vol. 10, Royal Society of Chemistry (RSC), 2025, pp. 537–48, doi:10.1039/d4nh00546e.
LibreCat | DOI
 
[356]
2024 | Journal Article | LibreCat-ID: 54856
Franzke, Katharina, et al. “Relativistic Calculation of the Orbital Hyperfine Splitting in Complex Microscopic Structures.” Journal of Physics: Conference Series, vol. 2701, no. 1, 012094, IOP Publishing, 2024, doi:10.1088/1742-6596/2701/1/012094.
LibreCat | DOI
 
[355]
2024 | Journal Article | LibreCat-ID: 54855
Sciotto, Rachele, et al. “Substrate Doping and Defect Influence on P-Rich InP(001):H Surface Properties.” Surfaces, vol. 7, no. 1, MDPI AG, 2024, pp. 79–87, doi:10.3390/surfaces7010006.
LibreCat | DOI
 
[354]
2024 | Journal Article | LibreCat-ID: 54867
Hannappel, Thomas, et al. “Integration of Multijunction Absorbers and Catalysts for Efficient Solar‐Driven Artificial Leaf Structures: A Physical and Materials Science Perspective.” Solar RRL, vol. 8, no. 11, Wiley, 2024, doi:10.1002/solr.202301047.
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[353]
2024 | Journal Article | LibreCat-ID: 54869
Pfnür, H., et al. “Atomic Wires on Substrates: Physics between One and Two Dimensions.” Surface Science Reports, vol. 79, no. 2, 100629, Elsevier BV, 2024, doi:10.1016/j.surfrep.2024.100629.
LibreCat | DOI
 
[352]
2024 | Journal Article | LibreCat-ID: 54866
Diederich, Jonathan, et al. “Unraveling Electron Dynamics in P-Type Indium Phosphide (100): A Time-Resolved Two-Photon Photoemission Study.” Journal of the American Chemical Society, vol. 146, no. 13, American Chemical Society (ACS), 2024, pp. 8949–60, doi:10.1021/jacs.3c12487.
LibreCat | DOI
 
[351]
2024 | Journal Article | LibreCat-ID: 54865
Krenz, Marvin, et al. “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface.” Physical Review Letters, vol. 132, no. 7, 076201, American Physical Society (APS), 2024, doi:10.1103/physrevlett.132.076201.
LibreCat | DOI
 
[350]
2024 | Journal Article | LibreCat-ID: 54868
Groll, Maja, et al. “DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging.” Small, Wiley, 2024, doi:10.1002/smll.202311635.
LibreCat | DOI
 
[349]
2023 | Journal Article | LibreCat-ID: 47997 | OA
Neufeld, Sergej, et al. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals, vol. 13, no. 10, 1423, MDPI AG, 2023, doi:10.3390/cryst13101423.
LibreCat | DOI | Download (ext.)
 
[348]
2023 | Journal Article | LibreCat-ID: 49634
Ruiz Alvarado, Isaac Azahel, et al. “Structural Fingerprints in the Reflectance Anisotropy of AlInP(001).” Physical Review B, vol. 108, no. 4, 045410, American Physical Society (APS), 2023, doi:10.1103/physrevb.108.045410.
LibreCat | DOI
 
[347]
2023 | Journal Article | LibreCat-ID: 54852
Neufeld, Sergej, et al. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals, vol. 13, no. 10, 1423, MDPI AG, 2023, doi:10.3390/cryst13101423.
LibreCat | DOI
 
[346]
2023 | Journal Article | LibreCat-ID: 54854
Bocchini, Adriana, et al. “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles.” Crystals, vol. 14, no. 1, 5, MDPI AG, 2023, doi:10.3390/cryst14010005.
LibreCat | DOI
 
[345]
2023 | Journal Article | LibreCat-ID: 54853
Murzakhanov, F. F., et al. “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, vol. 134, no. 12, AIP Publishing, 2023, doi:10.1063/5.0170099.
LibreCat | DOI
 
[344]
2023 | Journal Article | LibreCat-ID: 54851
Rosenthal, Marta, et al. “Synthesis of New Graphene Oxide/TiO2 and TiO2/SiO2 Nanocomposites and Their Evaluation as Photocatalysts.” Catalysis Science & Technology, vol. 13, no. 15, Royal Society of Chemistry (RSC), 2023, pp. 4367–77, doi: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, vol. 127, no. 4, American Chemical Society (ACS), 2023, pp. 1973–80, doi:10.1021/acs.jpcc.2c07316.
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[342]
2023 | Journal Article | LibreCat-ID: 43827 | OA
Meier, Armin, et al. “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation.” Chemistry – A European Journal, vol. 29, no. 22, Wiley, 2023, p. e202203541, doi:10.1002/chem.202203541.
LibreCat | Files available | DOI | Download (ext.)
 
[341]
2023 | Journal Article | LibreCat-ID: 45764 | OA
Badalov, Sabuhi, et al. “Rutile, Anatase, Brookite and Titania Thin Film from Hubbard Corrected and Hybrid DFT.” Materials Research Express, IOP Publishing, doi:10.1088/2053-1591/ace0fa.
LibreCat | Files available | DOI | Download (ext.)
 
[340]
2022 | Journal Article | LibreCat-ID: 44088 | OA
Schmidt, Falko, et al. “A Density-Functional Theory Study of Hole and Defect-Bound Exciton Polarons in Lithium Niobate.” Crystals, vol. 12, no. 11, 1586, MDPI AG, 2022, doi:10.3390/cryst12111586.
LibreCat | Files available | DOI | WoS
 
[339]
2022 | Journal Article | LibreCat-ID: 54849
Kozub, Agnieszka L., et al. “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons.” Physica Status Solidi (b), vol. 260, no. 2, Wiley, 2022, doi:10.1002/pssb.202200453.
LibreCat | DOI
 
[338]
2022 | Book Chapter | LibreCat-ID: 30288
Schmidt, Falko, et al. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” New Trends in Lithium Niobate: From Bulk to Nanocrystals, edited by Gábor Corradi and László Kovács, MDPI, 2022, pp. 231–48, doi:10.3390/books978-3-0365-3339-1.
LibreCat | DOI
 
[337]
2022 | Journal Article | LibreCat-ID: 37711
Krenz, Marvin, et al. “Bound Polaron Formation in Lithium Niobate from Ab Initio Molecular Dynamics.” Applied Physics A, vol. 128, Springer Science and Business Media LLC, 2022, p. 480, doi:10.1007/s00339-022-05577-y.
LibreCat | DOI
 
[336]
2022 | Journal Article | LibreCat-ID: 33484 | OA
Padberg, Laura, et al. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.” Crystals, vol. 12, 2022, p. 1359, doi:10.3390/cryst12101359.
LibreCat | DOI | Download (ext.)
 
[335]
2022 | Journal Article | LibreCat-ID: 26627 | OA
Neufeld, Sergej, et al. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” Journal of Physics: Materials, vol. 5, no. 1, 015002, IOP Publishing, 2022, doi:10.1088/2515-7639/ac3384.
LibreCat | Files available | DOI | WoS
 
[334]
2022 | Journal Article | LibreCat-ID: 37656
Glahn, Luis Joel, et al. “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties.” Physica Status Solidi (b), vol. 259, no. 11, 2200308, Wiley, 2022, doi: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, vol. 7, no. 23, American Chemical Society (ACS), 2022, pp. 19355–64, doi:10.1021/acsomega.2c00948.
LibreCat | DOI
 
[332]
2022 | Journal Article | LibreCat-ID: 37681
Moritz, Dominik Christian, et al. “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water.” ACS Applied Materials & Interfaces, vol. 14, no. 41, American Chemical Society (ACS), 2022, pp. 47255–61, doi:10.1021/acsami.2c13352.
LibreCat | DOI
 
[331]
2022 | Journal Article | LibreCat-ID: 37714
Karmo, Marsel, et al. “Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen.” ACS Omega, vol. 7, no. 6, American Chemical Society (ACS), 2022, pp. 5064–68, doi:10.1021/acsomega.1c06019.
LibreCat | DOI
 
[330]
2022 | Journal Article | LibreCat-ID: 37713
Murzakhanov, Fadis F., et al. “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in HBN.” Nano Letters, vol. 22, no. 7, American Chemical Society (ACS), 2022, pp. 2718–24, doi:10.1021/acs.nanolett.1c04610.
LibreCat | DOI
 
[329]
2022 | Journal Article | LibreCat-ID: 33965 | OA
Bocchini, Adriana, et al. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials, vol. 6, American Physical Society, 2022, p. 105401, doi:10.1103/PhysRevMaterials.6.105401.
LibreCat | Files available | DOI | Download (ext.)
 
[328]
2022 | Journal Article | LibreCat-ID: 31254
Bocchini, Adriana, et al. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.” Phys. Rev. B, vol. 105, American Physical Society, 2022, p. 205118, doi:10.1103/PhysRevB.105.205118.
LibreCat | DOI
 
[327]
2021 | Journal Article | LibreCat-ID: 29747
Jurgen von Bardeleben, Hans, et al. “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC.” Nano Letters, vol. 21, no. 19, American Chemical Society (ACS), 2021, pp. 8119–25, doi:10.1021/acs.nanolett.1c02564.
LibreCat | DOI
 
[326]
2021 | Journal Article | LibreCat-ID: 40250
Jain, Mitisha, et al. “Adatom Mediated Adsorption of            <scp>N‐heterocyclic</Scp>            Carbenes on Cu(111) and Au(111).” Journal of Computational Chemistry, vol. 43, no. 6, Wiley, 2021, pp. 413–20, doi:10.1002/jcc.26801.
LibreCat | DOI
 
[325]
2021 | Journal Article | LibreCat-ID: 21946 | OA
Schmidt, Falko, et al. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” Crystals, vol. 11, MDPI, 2021, p. 542, doi:10.3390/cryst11050542.
LibreCat | Files available | DOI | WoS
 
[324]
2021 | Journal Article | LibreCat-ID: 22010
Aldahhak, Hazem, et al. “Electronic Structure of the Si(111)3×3R30∘−B Surface from Theory and Photoemission Spectroscopy.” Physical Review B, vol. 103, 2021, p. 035303, doi:10.1103/physrevb.103.035303.
LibreCat | DOI
 
[323]
2021 | Journal Article | LibreCat-ID: 22310
Neufeld, Sergej, et al. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” Physical Review Materials, 2021, doi:10.1103/physrevmaterials.5.064407.
LibreCat | DOI
 
[322]
2021 | Journal Article | LibreCat-ID: 22008
Plaickner, Julian, et al. “Surface Localized Phonon Modes at the Si(553)-Au Nanowire System.” Physical Review B, 2021, doi: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), vol. 259, no. 1, 2100462, Wiley, 2021, doi:10.1002/pssb.202100462.
LibreCat | DOI
 
[320]
2021 | Journal Article | LibreCat-ID: 22009
Ruiz Alvarado, Isaac Azahel, et al. “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory.” ACS Omega, 2021, pp. 6297–304, doi:10.1021/acsomega.0c06019.
LibreCat | DOI
 
[319]
2021 | Journal Article | LibreCat-ID: 24975
Franz, Martin, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.” Nature Chemistry, 2021, pp. 828–35, doi:10.1038/s41557-021-00721-2.
LibreCat | DOI
 
[318]
2021 | Journal Article | LibreCat-ID: 23418 | OA
Kozub, Agnieszka L., et al. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” Physical Review B, vol. 104, American Physical Society, 2021, p. 174110, doi:10.1103/PhysRevB.104.174110.
LibreCat | Files available | DOI | WoS | arXiv
 
[317]
2020 | Journal Article | LibreCat-ID: 40233
Meier, Lukas, et al. “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), vol. 258, no. 2, 2000463, Wiley, 2020, doi:10.1002/pssb.202000463.
LibreCat | DOI
 
[316]
2020 | Journal Article | LibreCat-ID: 17067
Speiser, Eugen, et al. “Vibrational Raman Spectroscopy on Adsorbate-Induced Low-Dimensional Surface Structures.” Surface Science Reports, vol. 75, no. 1, 100480, 2020, doi:10.1016/j.surfrep.2020.100480.
LibreCat | DOI
 
[315]
2020 | Journal Article | LibreCat-ID: 19190 | OA
Schmidt, Falko, et al. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” Physical Review Research, vol. 2, no. 4, 043002, American Physical Society, 2020, doi:10.1103/PhysRevResearch.2.043002.
LibreCat | Files available | DOI | WoS
 
[314]
2020 | Journal Article | LibreCat-ID: 29744
Rosenthal, Marta, et al. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.” RSC Advances, vol. 10, no. 70, Royal Society of Chemistry (RSC), 2020, pp. 42930–37, doi:10.1039/d0ra08749a.
LibreCat | DOI
 
[313]
2020 | Journal Article | LibreCat-ID: 17066
Aldahhak, Hazem, et al. “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, pp. 6090–102, doi:10.1021/acs.jpcc.9b11116.
LibreCat | DOI
 
[312]
2020 | Journal Article | LibreCat-ID: 17068
Braun, Christian, et al. “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.” Physical Review Letters, vol. 124, no. 14, 2020, doi:10.1103/physrevlett.124.146802.
LibreCat | DOI
 
[311]
2020 | Journal Article | LibreCat-ID: 17069
Biktagirov, Timur, et al. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research, vol. 2, no. 2, 2020, doi:10.1103/physrevresearch.2.022024.
LibreCat | DOI
 
[310]
2020 | Journal Article | LibreCat-ID: 19194
Biktagirov, Timur, et al. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research, 2020, doi:10.1103/physrevresearch.2.022024.
LibreCat | DOI
 
[309]
2020 | Journal Article | LibreCat-ID: 19193
Niederhausen, Jens, et al. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” Langmuir, 2020, pp. 9099–113, doi:10.1021/acs.langmuir.0c01154.
LibreCat | DOI
 
[308]
2020 | Journal Article | LibreCat-ID: 19654
Krenz, Marvin, et al. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” ACS Omega, 2020, pp. 24057–63, doi:10.1021/acsomega.0c03483.
LibreCat | DOI
 
[307]
2020 | Journal Article | LibreCat-ID: 17070
Navickas, Marius, et al. “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, vol. 22, 2020, pp. 8513–21, doi:10.1039/d0cp01612h.
LibreCat | DOI
 
[306]
2020 | Journal Article | LibreCat-ID: 19189 | OA
Badalov, Sabuhi, et al. “Photocatalytic Properties of            Graphene‐supported            Titania Clusters from            Density‐functional            Theory.” Journal of Computational Chemistry, Willey, 2020, pp. 1921–30, doi:10.1002/jcc.26363.
LibreCat | Files available | DOI | Download (ext.)
 
[305]
2020 | Journal Article | LibreCat-ID: 20682
Bocchini, Adriana, et al. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.” Phys. Rev. Materials, vol. 4, American Physical Society, 2020, p. 124402, doi:10.1103/PhysRevMaterials.4.124402.
LibreCat | DOI
 
[304]
2019 | Journal Article | LibreCat-ID: 10014 | OA
Schmidt, Falko, et al. “Quasiparticle and Excitonic Effects in the Optical Response of KNbO3.” Physical Review Materials, vol. 3, no. 5, 054401, American Physical Society, 2019, doi:10.1103/PhysRevMaterials.3.054401.
LibreCat | Files available | DOI | WoS
 
[303]
2019 | Journal Article | LibreCat-ID: 29746
Nicholson, C. W., et al. “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, vol. 99, no. 15, 155107, American Physical Society (APS), 2019, doi:10.1103/physrevb.99.155107.
LibreCat | DOI
 
[302]
2019 | Journal Article | LibreCat-ID: 10015
Dues, Christof, et al. “Water Splitting Reaction at Polar Lithium Niobate Surfaces.” ACS Omega, 2019, pp. 3850–59, doi:10.1021/acsomega.8b03271.
LibreCat | DOI
 
[301]
2019 | Journal Article | LibreCat-ID: 13365 | OA
Neufeld, Sergej, et al. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” Journal of Physics: Materials, vol. 2, IOP Publishing, 2019, p. 045003, doi:10.1088/2515-7639/ab29ba.
LibreCat | Files available | DOI | WoS
 
[300]
2019 | Journal Article | LibreCat-ID: 13429 | OA
Bocchini, Adriana, et al. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” Journal of Physics: Condensed Matter, vol. 31, 2019, p. 385401, doi:10.1088/1361-648x/ab295c.
LibreCat | DOI | Download (ext.)
 
[299]
2018 | Journal Article | LibreCat-ID: 13407
Naumova, Maria, et al. “Structural Dynamics upon Photoexcitation-Induced Charge Transfer in a Dicopper(i)–Disulfide Complex.” Physical Chemistry Chemical Physics, 2018, pp. 6274–86, doi:10.1039/c7cp04880g.
LibreCat | DOI
 
[298]
2018 | Journal Article | LibreCat-ID: 13409
Biktagirov, Timur, et al. “Calculation of Spin-Spin Zero-Field Splitting within Periodic Boundary Conditions: Towards All-Electron Accuracy.” Physical Review B, vol. 97, no. 11, 2018, doi:10.1103/physrevb.97.115135.
LibreCat | DOI
 
[297]
2018 | Journal Article | LibreCat-ID: 13410 | OA
Friedrich, Michael, et al. “Erratum: Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory [Phys. Rev. Materials 1, 034401 (2017)].” Physical Review Materials, vol. 2, no. 1, 019902, American Physical Society, 2018, doi:10.1103/PhysRevMaterials.2.019902.
LibreCat | Files available | DOI | WoS
 
[296]
2018 | Journal Article | LibreCat-ID: 13411
Halbig, B., et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface Reconstruction.” Physical Review B, vol. 97, no. 3, 2018, doi:10.1103/physrevb.97.035412.
LibreCat | DOI
 
[295]
2018 | Journal Article | LibreCat-ID: 13413
Seino, Kaori, et al. “Temperature Stabilizes Rough Au/Ge(001) Surface Reconstructions.” Surface Science, vol. 667, 2018, pp. 101–04, doi:10.1016/j.susc.2017.10.005.
LibreCat | DOI
 
[294]
2018 | Journal Article | LibreCat-ID: 13430
Lichtenstein, T., et al. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.” Physical Review B, vol. 97, no. 16, 2018, doi:10.1103/physrevb.97.165421.
LibreCat | DOI
 
[293]
2018 | Journal Article | LibreCat-ID: 10013
Nicholson, C. W., et al. “Beyond the Molecular Movie: Dynamics of Bands and Bonds during a Photoinduced Phase Transition.” Science, 2018, pp. 821–25, doi:10.1126/science.aar4183.
LibreCat | DOI
 
[292]
2018 | Journal Article | LibreCat-ID: 10016
Paszkiewicz, Mateusz, et al. “Unraveling the Oxidation and Spin State of Mn–Corrole through X-Ray Spectroscopy and Quantum Chemical Analysis.” The Journal of Physical Chemistry Letters, 2018, pp. 6412–20, doi:10.1021/acs.jpclett.8b02525.
LibreCat | DOI
 
[291]
2018 | Journal Article | LibreCat-ID: 10019
Aldahhak, Hazem, 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, pp. 6787–97, doi:10.1002/chem.201705921.
LibreCat | DOI
 
[290]
2018 | Journal Article | LibreCat-ID: 4769
Rüsing, Michael, et al. “Imaging of 180∘ Ferroelectric Domain Walls in Uniaxial Ferroelectrics by Confocal Raman Spectroscopy: Unraveling the Contrast Mechanism.” Physical Review Materials, vol. 2, no. 10, American Physical Society (APS), 2018, doi: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, 1800314, 2018, doi:10.1002/pssb.201800314.
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[288]
2018 | Journal Article | LibreCat-ID: 10018
Schmidt, Claudia, et al. “Signatures of Transient Wannier-Stark Localization in Bulk Gallium Arsenide.” Nature Communications, vol. 9, 2890, 2018, doi:10.1038/s41467-018-05229-x.
LibreCat | DOI
 
[287]
2018 | Journal Article | LibreCat-ID: 13405
Müller, Patrick, et al. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” Journal of Computational Chemistry, 2018, pp. 712–16, doi:10.1002/jcc.25641.
LibreCat | DOI
 
[286]
2018 | Journal Article | LibreCat-ID: 13406
Mamiyev, Z., et al. “Plasmon Spectroscopy: Robust Metallicity of Au Wires on Si(557) upon Oxidation.” Physical Review Materials, vol. 2, no. 6, 2018, doi:10.1103/physrevmaterials.2.066002.
LibreCat | DOI
 
[285]
2018 | Journal Article | LibreCat-ID: 13403
Biktagirov, Timur, et al. “Polytypism Driven Zero-Field Splitting of Silicon Vacancies in 6H-SiC.” Physical Review B, vol. 98, no. 19, 2018, doi:10.1103/physrevb.98.195204.
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[284]
2018 | Journal Article | LibreCat-ID: 13404
Braun, Christian, et al. “Spin Pairing versus Spin Chains at Si(553)-Au Surfaces.” Physical Review B, vol. 98, no. 12, 2018, doi:10.1103/physrevb.98.121402.
LibreCat | DOI
 
[283]
2017 | Journal Article | LibreCat-ID: 7481
Riefer, Arthur, et al. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” Journal of Physics: Condensed Matter, vol. 29, no. 21, 215702, IOP Publishing, 2017, doi:10.1088/1361-648x/aa6b2a.
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[282]
2017 | Journal Article | LibreCat-ID: 13412
Konieczna, Dagny D., et al. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.” Tetrahedron, 2017, pp. 142–49, doi: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, vol. 96, no. 23, 2017, doi:10.1103/physrevb.96.235206.
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[280]
2017 | Journal Article | LibreCat-ID: 13415
Braun, Christian, et al. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” Physical Review Materials, vol. 1, no. 5, 2017, doi:10.1103/physrevmaterials.1.055002.
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[279]
2017 | Journal Article | LibreCat-ID: 13416 | OA
Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials, vol. 1, no. 5, 054406, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.054406.
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[278]
2017 | Journal Article | LibreCat-ID: 13417
Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, pp. 2276–82, doi:10.1002/jcc.24878.
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[277]
2017 | Journal Article | LibreCat-ID: 13418
Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” Journal of Physics: Condensed Matter, 413001, 2017, doi:10.1088/1361-648x/aa818d.
LibreCat | DOI
 
[276]
2017 | Journal Article | LibreCat-ID: 13419
Frigge, T., et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” Nature, vol. 544, 2017, pp. 207–11, doi:10.1038/nature21432.
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[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, vol. 38, 2017, pp. 1685–92, doi:10.1002/jcc.24812.
LibreCat | DOI
 
[274]
2017 | Journal Article | LibreCat-ID: 13422
Witte, Matthias, et al. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.” Journal of Computational Chemistry, 2017, pp. 1752–61, doi:10.1002/jcc.24798.
LibreCat | DOI
 
[273]
2017 | Journal Article | LibreCat-ID: 13423
Tebi, Stefano, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.” ACS Nano, 2017, pp. 3383–91, doi:10.1021/acsnano.7b00766.
LibreCat | DOI
 
[272]
2017 | Journal Article | LibreCat-ID: 13424
Aldahhak, Hazem, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” The Journal of Physical Chemistry C, vol. 121, 2017, pp. 2192–200, doi:10.1021/acs.jpcc.6b09935.
LibreCat | DOI
 
[271]
2017 | Journal Article | LibreCat-ID: 13425
Rohrmüller, M., et al. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” Physical Review B, vol. 95, no. 12, 2017, doi:10.1103/physrevb.95.125310.
LibreCat | DOI
 
[270]
2017 | Journal Article | LibreCat-ID: 13426
Edler, F., et al. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.” Physical Review B, vol. 95, no. 12, 2017, doi:10.1103/physrevb.95.125409.
LibreCat | DOI
 
[269]
2017 | Journal Article | LibreCat-ID: 13427
Nozaki, Daijiro, et al. “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, pp. 727–32, doi:10.1021/acs.jpclett.6b02989.
LibreCat | DOI
 
[268]
2017 | Journal Article | LibreCat-ID: 10020
Landmann, M., et al. “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, doi:10.1103/physrevb.95.155310.
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[267]
2017 | Journal Article | LibreCat-ID: 10021 | OA
Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials, vol. 1, no. 3, 034401, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.034401.
LibreCat | Files available | DOI | WoS
 
[266]
2017 | Journal Article | LibreCat-ID: 10023 | OA
Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” Advances in Materials Science and Engineering, vol. 2017, 3981317, Hindawi, 2017, doi:10.1155/2017/3981317.
LibreCat | Files available | DOI | WoS
 
[265]
2016 | Journal Article | LibreCat-ID: 13458
Liebhaber, M., et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface Studied by Raman Spectroscopy and First-Principles Calculations.” Physical Review B, vol. 94, no. 23, 2016, doi:10.1103/physrevb.94.235304.
LibreCat | DOI
 
[264]
2016 | Journal Article | LibreCat-ID: 10024 | OA
Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” Physical Review B, vol. 93, no. 7, 075205, American Physical Society, 2016, doi:10.1103/PhysRevB.93.075205.
LibreCat | Files available | DOI | WoS
 
[263]
2016 | Journal Article | LibreCat-ID: 10025
Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” Physica Status Solidi B, vol. 253, no. 4, Wiley-VCH, 2016, pp. 683–89, doi:10.1002/pssb.201552576.
LibreCat | Files available | DOI | WoS
 
[262]
2016 | Journal Article | LibreCat-ID: 13475
Timmer, F., et al. “Strain-Induced Quasi-One-Dimensional Rare-Earth Silicide Structures on Si(111).” Physical Review B, vol. 94, no. 20, 2016, doi:10.1103/physrevb.94.205431.
LibreCat | DOI
 
[261]
2016 | Journal Article | LibreCat-ID: 13476
Vollmers, Nora Jenny, et al. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.” Inorganic Chemistry, vol. 55, 2016, pp. 11694–706, doi:10.1021/acs.inorgchem.6b01704.
LibreCat | DOI
 
[260]
2016 | Journal Article | LibreCat-ID: 13477
Witte, Matthias, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.” Journal of Computational Chemistry, vol. 37, no. 23–24, 2016, pp. 2181–92, doi:10.1002/jcc.24439.
LibreCat | DOI
 
[259]
2016 | Journal Article | LibreCat-ID: 13478
Speiser, E., et al. “Surface Vibrational Raman Modes of In:Si(111)(4×1)and(8×2)Nanowires.” Physical Review B, vol. 94, no. 7, 2016, doi:10.1103/physrevb.94.075417.
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[258]
2016 | Journal Article | LibreCat-ID: 13479
Lücke, Andreas, et al. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.” The Journal of Physical Chemistry B, vol. 120, 2016, pp. 5572–80, doi:10.1021/acs.jpcb.6b03598.
LibreCat | DOI
 
[257]
2016 | Journal Article | LibreCat-ID: 13480
Paulheim, A., et al. “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, vol. 10, 2016, pp. 11926–37, doi:10.1021/acs.jpcc.6b01956.
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[256]
2016 | Journal Article | LibreCat-ID: 13481
Jeckelmann, Eric, et al. “Grand Canonical Peierls Transition in In/Si(111).” Physical Review B, vol. 93, no. 24, 2016, doi:10.1103/physrevb.93.241407.
LibreCat | DOI
 
[255]
2016 | Journal Article | LibreCat-ID: 13485
Sanna, S., et al. “Rare-Earth Silicide Thin Films on the Si(111) Surface.” Physical Review B, vol. 93, no. 19, 2016, doi:10.1103/physrevb.93.195407.
LibreCat | DOI
 
[254]
2016 | Journal Article | LibreCat-ID: 13488
Miccoli, I., et al. “Atomic Size Effects Studied by Transport in Single Silicide Nanowires.” Physical Review B, 2016, doi:10.1103/physrevb.93.125412.
LibreCat | DOI
 
[253]
2016 | Journal Article | LibreCat-ID: 13491
Schöfberger, Wolfgang, et al. “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water.” Angewandte Chemie International Edition, 2016, pp. 2350–55, doi:10.1002/anie.201508404.
LibreCat | DOI
 
[252]
2016 | Journal Article | LibreCat-ID: 13492
Tebi, Stefano, et al. “Manipulation Resolves Non-Trivial Structure of Corrole Monolayer on Ag(111).” Nanotechnology, vol. 27, 025704, 2016, doi:10.1088/0957-4484/27/2/025704.
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[251]
2016 | Journal Article | LibreCat-ID: 13815
Paulheim, A., et al. “Surface Induced Vibrational Modes in the Fluorescence Spectra of PTCDA Adsorbed on the KCl(100) and NaCl(100) Surfaces.” Physical Chemistry Chemical Physics, vol. 18, 2016, pp. 32891–902, doi:10.1039/c6cp05661j.
LibreCat | DOI
 
[250]
2016 | Journal Article | LibreCat-ID: 13816
Yeom, Han Woong, et al. “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array.” ACS Nano, vol. 10, 2016, pp. 810–14, doi:10.1021/acsnano.5b05925.
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[249]
2016 | Journal Article | LibreCat-ID: 10026
Rüsing, Michael, et al. “Vibrational Properties of LiNb1−xTaxO3 Mixed Crystals.” Physical Review B, 2016, doi:10.1103/physrevb.93.184305.
LibreCat | DOI
 
[248]
2015 | Journal Article | LibreCat-ID: 10027
Landmann, M., et al. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.” Physical Review B, 2015, doi:10.1103/physrevb.91.035302.
LibreCat | DOI
 
[247]
2015 | Journal Article | LibreCat-ID: 10029
Braun, Christian, et al. “Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces.” The Journal of Physical Chemistry C, 2015, pp. 9342–46, doi:10.1021/acs.jpcc.5b00894.
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[246]
2015 | Journal Article | LibreCat-ID: 10030
Friedrich, Michael, et al. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” Journal of Physics: Condensed Matter, vol. 27, no. 38, 385402, IOP Publishing, 2015, doi:10.1088/0953-8984/27/38/385402.
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[245]
2015 | Journal Article | LibreCat-ID: 10031
Li, Yanlu, et al. “Defect Complexes in CongruentLiNbO3and Their Optical Signatures.” Physical Review B, 2015, doi:10.1103/physrevb.91.174106.
LibreCat | DOI
 
[244]
2015 | Journal Article | LibreCat-ID: 10033
Sanna, S., et al. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.” Computational Materials Science, 2015, pp. 145–50, doi:10.1016/j.commatsci.2015.03.025.
LibreCat | DOI
 
[243]
2015 | Journal Article | LibreCat-ID: 13493
Müllegger, Stefan, et al. “Mechanism for Nuclear and Electron Spin Excitation by Radio Frequency Current.” Physical Review B, vol. 92, no. 22, 2015, doi:10.1103/physrevb.92.220418.
LibreCat | DOI
 
[242]
2015 | Journal Article | LibreCat-ID: 13494
Aldahhak, Hazem, et al. “Single PTCDA Molecules on Planar and Stepped KCl and NaCl(100) Surfaces.” Surface Science, 2015, pp. 278–81, doi:10.1016/j.susc.2015.01.013.
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[241]
2015 | Journal Article | LibreCat-ID: 13495
Aldahhak, Hazem, et al. “Diindenoperylene Adsorption on Cu(111) Studied with Density-Functional Theory.” Surface Science, 2015, pp. 260–65, doi:10.1016/j.susc.2015.03.007.
LibreCat | DOI
 
[240]
2015 | Journal Article | LibreCat-ID: 13496
Edler, F., et al. “Interwire Coupling ForIn(4×1)/Si(111) Probed by Surface Transport.” Physical Review B, vol. 92, no. 8, 2015, doi:10.1103/physrevb.92.085426.
LibreCat | DOI
 
[239]
2015 | Journal Article | LibreCat-ID: 13497
Baghbanpourasl, Amirreza, et al. “Water Adsorbate Influence on the Cu(110) Surface Optical Response.” Surface Science, vol. 641, 2015, pp. 231–36, doi:10.1016/j.susc.2015.07.020.
LibreCat | DOI
 
[238]
2015 | Journal Article | LibreCat-ID: 13498
Rohrmüller, Martin, et al. “The Cu2O2torture Track for a Real-Life System: [Cu2(Btmgp)2O2]2+oxo and Peroxo Species in Density Functional Calculations†.” Journal of Computational Chemistry, vol. 36, no. 21–22, 2015, pp. 1672–85, doi:10.1002/jcc.23983.
LibreCat | DOI
 
[237]
2015 | Journal Article | LibreCat-ID: 13499
Thissen, Peter, et al. “Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol.” The Journal of Physical Chemistry C, vol. 119, 2015, pp. 16947–53, doi:10.1021/acs.jpcc.5b03816.
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[236]
2015 | Journal Article | LibreCat-ID: 13500
Lücke, A., et al. “Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT.” The Journal of Physical Chemistry B, vol. 119, 2015, pp. 6481–91, doi:10.1021/acs.jpcb.5b03615.
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[235]
2015 | Journal Article | LibreCat-ID: 13502
Klein, C., et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms into Bi(111) Films.” Physical Review B, vol. 91, no. 19, 2015, doi:10.1103/physrevb.91.195441.
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[234]
2015 | Journal Article | LibreCat-ID: 13505
Aldahhak, Hazem, et al. “Structure Formation in Diindenoperylene Thin Films on Copper(111).” Physical Chemistry Chemical Physics, vol. 17, 2015, pp. 8776–83, doi:10.1039/c4cp05271d.
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[233]
2015 | Journal Article | LibreCat-ID: 13506
Sanson, A., et al. “Polaronic Deformation at TheFe2+/3+impurity Site InFe:LiNbO3crystals.” Physical Review B, vol. 91, 2015, doi:10.1103/physrevb.91.094109.
LibreCat | DOI
 
[232]
2015 | Journal Article | LibreCat-ID: 13507
Landmann, M., et al. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.” Physical Review B, vol. 91, 2015, doi:10.1103/physrevb.91.035302.
LibreCat | DOI
 
[231]
2015 | Journal Article | LibreCat-ID: 13818
Neuba, Adam, et al. “A Panel of Peralkylated Sulfur–Guanidine Type Bases: Novel pro-Ligands for Use in Biomimetic Coordination Chemistry.” Inorganica Chimica Acta, vol. 430, 2015, pp. 225–38, doi:10.1016/j.ica.2015.03.015.
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[230]
2015 | Journal Article | LibreCat-ID: 4332
Sanna, Simone, et al. “Raman Scattering Efficiency in LiTaO3 and LiNbO3 Crystals.” Physical Review B, vol. 91, no. 22, American Physical Society (APS), 2015, doi:10.1103/physrevb.91.224302.
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[229]
2014 | Journal Article | LibreCat-ID: 10035
Li, Yanlu, et al. “Modeling Intrinsic Defects in LiNbO3 within the Slater-Janak Transition State Model.” The Journal of Chemical Physics, 234113, 2014, doi:10.1063/1.4883737.
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[228]
2014 | Journal Article | LibreCat-ID: 10036
Hölscher, Rebecca, et al. “Modeling LiNbO3 Surfaces at Ambient Conditions.” The Journal of Physical Chemistry C, 2014, pp. 10213–20, doi:10.1021/jp502936f.
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[227]
2014 | Journal Article | LibreCat-ID: 13508
Guo, Q., et al. “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface.” The Journal of Physical Chemistry C, vol. 118, 2014, pp. 29911–18, doi:10.1021/jp509663s.
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[226]
2014 | Journal Article | LibreCat-ID: 13509
Oh, Deok Mahn, et al. “Oxygen Adsorbates on the Si(111)4×1-In Metallic Atomic Wire: Scanning Tunneling Microscopy and Density-Functional Theory Calculations.” Physical Review B, vol. 90, no. 15, 2014, doi:10.1103/physrevb.90.155432.
LibreCat | DOI
 
[225]
2014 | Journal Article | LibreCat-ID: 13510
Hoffmann, Alexander, et al. “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, vol. 35, no. 29–30, 2014, pp. 2146–61, doi:10.1002/jcc.23740.
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[224]
2014 | Journal Article | LibreCat-ID: 13511
Landmann, M., et al. “The Atomic Structure of Ternary Amorphous TixSi1−xO2hybrid Oxides.” Journal of Physics: Condensed Matter, vol. 26, 253201, 2014, doi:10.1088/0953-8984/26/25/253201.
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[223]
2014 | Journal Article | LibreCat-ID: 13512
Sanna, Simone, et al. “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, vol. 118, 2014, pp. 8007–13, doi:10.1021/jp500170t.
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[222]
2014 | Journal Article | LibreCat-ID: 13513
Gerstmann, Uwe, et al. “Rashba Splitting and Relativistic Energy Shifts in In/Si(111) Nanowires.” Physical Review B, vol. 89, no. 16, 2014, doi:10.1103/physrevb.89.165431.
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[221]
2014 | Journal Article | LibreCat-ID: 13514
Li, Yanlu, et al. “IntrinsicLiNbO3point Defects from Hybrid Density Functional Calculations.” Physical Review B, vol. 89, no. 9, 2014, doi:10.1103/physrevb.89.094111.
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[220]
2014 | Journal Article | LibreCat-ID: 13515
Sanna, S., et al. “Temperature Dependent LiNbO3(0001): Surface Reconstruction and Surface Charge.” Applied Surface Science, 2014, pp. 70–78, doi:10.1016/j.apsusc.2014.01.104.
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[219]
2014 | Journal Article | LibreCat-ID: 13516
Sanna, S., et al. “Unraveling TheLiNbO3X-Cut Surface by Atomic Force Microscopy and Density Functional Theory.” Physical Review B, vol. 89, no. 7, 2014, doi:10.1103/physrevb.89.075403.
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[218]
2013 | Book Chapter | LibreCat-ID: 18475
Riefer, Arthur, et al. “Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.” High Performance Computing in Science and Engineering ‘13, edited by Wolfgang E. Nagel et al., Springer, 2013, pp. 93–104, doi:10.1007/978-3-319-02165-2_8.
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[217]
2013 | Journal Article | LibreCat-ID: 13517
Jesser, Anton, et al. “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation Theory†.” Journal of Computational Chemistry, vol. 35, no. 1–2, 2013, pp. 1–17, doi:10.1002/jcc.23449.
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[216]
2013 | Journal Article | LibreCat-ID: 13518
Frigge, T., et al. “Friggeet Al.Reply:” Physical Review Letters, vol. 111, 2013, p. 149602, doi:10.1103/physrevlett.111.149602.
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[215]
2013 | Journal Article | LibreCat-ID: 13521
Sanna, S., et al. “Charge Compensation by Long-Period Reconstruction in Strongly Polar Lithium Niobate Surfaces.” Physical Review B, vol. 88, 2013, doi:10.1103/physrevb.88.115422.
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[214]
2013 | Journal Article | LibreCat-ID: 13522
Aldahhak, Hazem, et al. “Adsorption of PTCDA on NaCl(100) and KCl(100).” Surface Science, vol. 617, 2013, pp. 242–48, doi:10.1016/j.susc.2013.08.003.
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[213]
2013 | Journal Article | LibreCat-ID: 13523
Longo, Roberto C., et al. “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations.” Advanced Functional Materials, vol. 23, 2013, pp. 3471–77, doi:10.1002/adfm.201202808.
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[212]
2013 | Journal Article | LibreCat-ID: 13525 | OA
Riefer, Arthur, et al. “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles Calculations.” Physical Review B, vol. 87, no. 19, 195208, American Physical Society, 2013, doi:10.1103/PhysRevB.87.195208.
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[211]
2013 | Journal Article | LibreCat-ID: 13526
Eberhard, Jens, et al. “Structural Variety of 5-Fluoroarene-2-Aminopyrimidine in Comparison to 2-Aminopyrimidine Silver(i) Coordination Polymers: Progress Report and Overview.” CrystEngComm, vol. 15, no. 21, 4225, 2013, doi:10.1039/c2ce26388b.
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[210]
2013 | Journal Article | LibreCat-ID: 13527
Rohrmüller, M., et al. “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, vol. 34, 2013, pp. 1035–45, doi:10.1002/jcc.23230.
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[209]
2013 | Journal Article | LibreCat-ID: 13528
George, B. M., et al. “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells.” Physical Review Letters, vol. 110, no. 13, 2013, doi:10.1103/physrevlett.110.136803.
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[208]
2013 | Journal Article | LibreCat-ID: 13819
Riefer, A., et al. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.” Ferroelectrics, vol. 447, 2013, pp. 78–85, doi:10.1080/00150193.2013.821904.
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[207]
2013 | Journal Article | LibreCat-ID: 13520
Sanna, Simone, et al. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.” Ferroelectrics, vol. 447, no. 1, 2013, pp. 63–68, doi:10.1080/00150193.2013.821893.
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[206]
2013 | Journal Article | LibreCat-ID: 13524
Landmann, M., et al. “Transition Energies and Direct-Indirect Band Gap Crossing in Zinc-Blende AlxGa1−xN.” Physical Review B, vol. 87, no. 19, 2013, doi:10.1103/physrevb.87.195210.
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[205]
2012 | Journal Article | LibreCat-ID: 13531
Schmidt, Christian, et al. “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals.” The Journal of Physical Chemistry C, vol. 116, 2012, pp. 24098–106, doi:10.1021/jp307316r.
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[204]
2012 | Journal Article | LibreCat-ID: 13534
Wall, Simone, et al. “Atomistic Picture of Charge Density Wave Formation at Surfaces.” Physical Review Letters, vol. 109, no. 18, 2012, doi:10.1103/physrevlett.109.186101.
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[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, vol. 59, no. 9, 2012, pp. 1925–28, doi:10.1109/tuffc.2012.2408.
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[202]
2012 | Journal Article | LibreCat-ID: 13536
Riefer, Arthur, et al. “Linear and Nonlinear Optical Response of LiNbO3 Calculated from First Principles.” IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control, vol. 59, no. 9, 2012, pp. 1929–33, doi:10.1109/tuffc.2012.2409.
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[201]
2012 | Journal Article | LibreCat-ID: 13538
Riefer, A., et al. “Polarization-Dependent Methanol Adsorption on Lithium Niobate Z-Cut Surfaces.” Physical Review B, vol. 86, no. 12, 2012, doi:10.1103/physrevb.86.125410.
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[200]
2012 | Journal Article | LibreCat-ID: 13539
Rode, S., et al. “Atomic-Resolution Imaging of the Polar (0001¯) Surface of LiNbO3in Aqueous Solution by Frequency Modulation Atomic Force Microscopy.” Physical Review B, vol. 86, no. 7, 2012, doi:10.1103/physrevb.86.075468.
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[199]
2012 | Journal Article | LibreCat-ID: 13541
Landmann, M., et al. “Fingerprints of Order and Disorder in the Electronic and Optical Properties of Crystalline and Amorphous TiO2.” Physical Review B, vol. 86, no. 6, 2012, doi:10.1103/physrevb.86.064201.
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[198]
2012 | Journal Article | LibreCat-ID: 13542
Thissen, Peter, et al. “Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces.” Journal of the American Chemical Society, vol. 134, 2012, pp. 8869–74, doi:10.1021/ja300270w.
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[197]
2012 | Journal Article | LibreCat-ID: 13543
Rauls, E., et al. “Interplay between Metal-Free Phthalocyanine Molecules and Au(110) Substrates.” Surface Science, vol. 606, 2012, pp. 1120–25, doi:10.1016/j.susc.2012.03.010.
LibreCat | DOI
 
[196]
2012 | Journal Article | LibreCat-ID: 13545
Landmann, M., et al. “The Electronic Structure and Optical Response of Rutile, Anatase and Brookite TiO2.” Journal of Physics: Condensed Matter, vol. 24, 195503, 2012, doi:10.1088/0953-8984/24/19/195503.
LibreCat | DOI
 
[195]
2012 | Journal Article | LibreCat-ID: 13546
Riefer, A., et al. “2-Aminopyrimidine-Silver(I) Based Organic Semiconductors: Electronic Structure and Optical Response.” Physical Review B, vol. 85, no. 16, 2012, doi:10.1103/physrevb.85.165202.
LibreCat | DOI
 
[194]
2012 | Journal Article | LibreCat-ID: 13548
Thissen, Peter, et al. “PH-Dependent Structure and Energetics of H2O/MgO(100).” Surface Science, vol. 606, 2012, pp. 902–07, doi:10.1016/j.susc.2012.01.018.
LibreCat | DOI
 
[193]
2012 | Journal Article | LibreCat-ID: 13560
Hölscher, R., et al. “Adsorption of OH and H at the LiNbO3(0001) Surface.” Physica Status Solidi (C), vol. 9, no. 6, 2012, pp. 1361–65, doi:10.1002/pssc.201100534.
LibreCat | DOI
 
[192]
2012 | Journal Article | LibreCat-ID: 13820
Schmidt, Wolf Gero, et al. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron Transport, Entropy, and Metal-Insulator Transition.” Physica Status Solidi (B), vol. 249, no. 2, 2012, pp. 343–59, doi:10.1002/pssb.201100457.
LibreCat | DOI
 
[191]
2012 | Journal Article | LibreCat-ID: 4136
Zirkelbach, F., et al. “First-Principles and Empirical Potential Simulation Study of Intrinsic and Carbon-Related Defects in Silicon.” Physica Status Solidi (c), vol. 9, no. 10–11, Wiley, 2012, pp. 1968–73, doi:10.1002/pssc.201200198.
LibreCat | Files available | DOI
 
[190]
2011 | Journal Article | LibreCat-ID: 13561
Berth, Gerhard, et al. “Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy.” Ferroelectrics, vol. 420, 2011, pp. 44–48, doi:10.1080/00150193.2011.594774.
LibreCat | DOI
 
[189]
2011 | Journal Article | LibreCat-ID: 13563
Schmidt, Wolf Gero, et al. “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, vol. 84, no. 11, 2011, doi:10.1103/physrevb.84.115416.
LibreCat | DOI
 
[188]
2011 | Journal Article | LibreCat-ID: 13564
dos Santos, L. S., et al. “Group-VII Point Defects in ZnSe.” Physical Review B, vol. 84, no. 11, 2011, doi:10.1103/physrevb.84.115201.
LibreCat | DOI
 
[187]
2011 | Journal Article | LibreCat-ID: 13565
Müllegger, Stefan, et al. “Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System.” ACS Nano, vol. 5, no. 8, 2011, pp. 6480–86, doi:10.1021/nn201708c.
LibreCat | DOI
 
[186]
2011 | Journal Article | LibreCat-ID: 13566
Hoehne, Felix, et al. “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures.” Physical Review Letters, vol. 106, no. 19, 2011, doi:10.1103/physrevlett.106.196101.
LibreCat | DOI
 
[185]
2011 | Journal Article | LibreCat-ID: 13567
Konopka, A., et al. “Microscopic Structure and Energy Transfer of Vacancy-Related Defect Pairs with Erbium in Wide-Gap Semiconductors.” Optical Materials, vol. 33, 2011, pp. 1041–44, doi:10.1016/j.optmat.2010.12.005.
LibreCat | DOI
 
[184]
2011 | Journal Article | LibreCat-ID: 13568
Mietze, C., et al. “Band Offsets in Cubic GaN/AlN Superlattices.” Physical Review B, vol. 83, no. 19, 2011, doi:10.1103/physrevb.83.195301.
LibreCat | DOI
 
[183]
2011 | Journal Article | LibreCat-ID: 13569
Favero, P. P., et al. “Driving Forces for the Adsorption of Cyclopentene on InP(001).” Surface Science, vol. 605, 2011, pp. 824–30, doi:10.1016/j.susc.2011.01.027.
LibreCat | DOI
 
[182]
2011 | Journal Article | LibreCat-ID: 13570
Müllegger, S., et al. “Asymmetric Saddling of Single Porphyrin Molecules on Au(111).” Physical Review B, vol. 83, no. 16, 2011, doi:10.1103/physrevb.83.165416.
LibreCat | DOI
 
[181]
2011 | Journal Article | LibreCat-ID: 13571
Thierfelder, C., et al. “Methane Adsorption on Graphene from First Principles Including Dispersion Interaction.” Surface Science, vol. 605, 2011, pp. 746–49, doi:10.1016/j.susc.2011.01.012.
LibreCat | DOI
 
[180]
2011 | Journal Article | LibreCat-ID: 13823
Sanna, S., et al. “Vibrational Properties of the LiNbO3 Z-Surfaces.” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, vol. 58, no. 9, 2011, pp. 1751–56, doi:10.1109/tuffc.2011.2012.
LibreCat | DOI
 
[179]
2011 | Journal Article | LibreCat-ID: 13824
Zirkelbach, F., et al. “Combined Ab Initio and Classical Potential Simulation Study on Silicon Carbide Precipitation in Silicon.” Physical Review B, vol. 84, no. 6, 2011, doi:10.1103/physrevb.84.064126.
LibreCat | DOI
 
[178]
2011 | Journal Article | LibreCat-ID: 13825
Sanna, S., et al. “Barium Titanate Ground- and Excited-State Properties from First-Principles Calculations.” Physical Review B, vol. 83, no. 5, 2011, doi:10.1103/physrevb.83.054112.
LibreCat | DOI
 
[177]
2011 | Journal Article | LibreCat-ID: 4543
Sanna, S., et al. “Localised Phonon Modes at LiNbO3(0001) Surfaces.” Ferroelectrics, vol. 419, no. 1, Informa UK Limited, 2011, pp. 1–8, doi:10.1080/00150193.2011.594396.
LibreCat | DOI
 
[176]
2010 | Journal Article | LibreCat-ID: 13573
Thierfelder, Christian, et al. “Do We Know the Band Gap of Lithium Niobate?” Physica Status Solidi C, vol. 7, no. 2, Wiley-VCH, 2010, pp. 362–65, doi:10.1002/pssc.200982473.
LibreCat | Files available | DOI | WoS
 
[175]
2010 | Journal Article | LibreCat-ID: 13574
Gerstmann, Uwe, et al. “Ab Initiog-Tensor Calculation for Paramagnetic Surface States: Hydrogen Adsorption at Si Surfaces.” Physica Status Solidi (C), vol. 7, no. 2, 2010, pp. 157–60, doi:10.1002/pssc.200982462.
LibreCat | DOI
 
[174]
2010 | Journal Article | LibreCat-ID: 13581
Wippermann, S., et al. “Optical Anisotropy of Si(111)-(4 × 1)/(8 × 2)-In Nanowires Calculated Fromfirst-Principles.” Physica Status Solidi (C), vol. 7, no. 2, 2010, pp. 133–36, doi:10.1002/pssc.200982413.
LibreCat | DOI
 
[173]
2010 | Journal Article | LibreCat-ID: 13656
Bihler, C., et al. “Manganese-Hydrogen Complexes InGa1−xMnxN.” Physical Review B, vol. 80, no. 20, 2010, doi:10.1103/physrevb.80.205205.
LibreCat | DOI
 
[172]
2010 | Journal Article | LibreCat-ID: 13826
Blankenburg, S., et al. “Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization.” The Journal of Physical Chemistry Letters, vol. 1, 2010, pp. 3266–70, doi: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, vol. 105, no. 12, 2010, doi:10.1103/physrevlett.105.126102.
LibreCat | DOI
 
[170]
2010 | Journal Article | LibreCat-ID: 13828
Zirkelbach, F., et al. “Defects in Carbon Implanted Silicon Calculated by Classical Potentials and First-Principles Methods.” Physical Review B, vol. 82, no. 9, 2010, doi:10.1103/physrevb.82.094110.
LibreCat | DOI
 
[169]
2010 | Journal Article | LibreCat-ID: 13829
Krivosheeva, A. V., et al. “First-Principles Investigation of CO Adsorption on Pt/Ge(001)-(4×2).” Computational Materials Science, vol. 49, no. 4, 2010, pp. 895–98, doi:10.1016/j.commatsci.2010.06.043.
LibreCat | DOI
 
[168]
2010 | Journal Article | LibreCat-ID: 13830
Rauls, E., et al. “Understanding the Cubic AlN Growth Plane from First Principles.” Journal of Crystal Growth, vol. 312, 2010, pp. 2892–95, doi:10.1016/j.jcrysgro.2010.07.027.
LibreCat | DOI
 
[167]
2010 | Journal Article | LibreCat-ID: 13831
Speiser, E., et al. “Metal-Insulator Transition in Si(111)-(4 × 1)/(8 × 2)-In Studied by Optical Spectroscopy.” Physica Status Solidi (B), vol. 247, no. 8, 2010, pp. 2033–39, doi: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, vol. 82, no. 11, 2010, doi: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, vol. 81, no. 21, 2010, doi: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, vol. 256, 2010, pp. 5740–43, doi:10.1016/j.apsusc.2010.03.098.
LibreCat | DOI
 
[163]
2010 | Journal Article | LibreCat-ID: 13835
Scholle, A., et al. “Magnetic Characterization of Conductance Electrons in GaN.” Physica Status Solidi (B), vol. 247, no. 7, 2010, pp. 1728–31, doi:10.1002/pssb.200983582.
LibreCat | DOI
 
[162]
2010 | Journal Article | LibreCat-ID: 13836
Rauls, E., et al. “Chemical Reactivity on Surfaces: Modeling the Imide Synthesis from DATP and PTCDA on Au(111).” Physical Review B, vol. 81, no. 12, 2010, doi:10.1103/physrevb.81.125401.
LibreCat | DOI
 
[161]
2010 | Journal Article | LibreCat-ID: 13837
Scholle, Andreas, et al. “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC.” Materials Science Forum, vol. 645–648, 2010, pp. 403–06, doi: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), vol. 7, no. 7–8, 2010, pp. 2272–74, doi: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), vol. 7, no. 2, 2010, pp. 415–17, doi:10.1002/pssc.200982460.
LibreCat | DOI
 
[158]
2010 | Journal Article | LibreCat-ID: 13841
Blankenburg, S., et al. “The Physics of Highly Ordered Molecular Rows.” Physica Status Solidi (C), vol. 7, no. 2, 2010, pp. 153–56, doi:10.1002/pssc.200982459.
LibreCat | DOI
 
[157]
2010 | Journal Article | LibreCat-ID: 13842
Sanna, Simone, et al. “Ab Initio Investigation of the LiNbO3(0001) Surface.” Physica Status Solidi (C), vol. 7, no. 2, 2010, pp. 145–48, doi:10.1002/pssc.200982456.
LibreCat | DOI
 
[156]
2010 | Journal Article | LibreCat-ID: 13843
Wippermann, S., et al. “Dissociative and Molecular Adsorption of Water Onα-Al2O3(0001).” Physica Status Solidi (C), vol. 7, no. 2, 2010, pp. 137–40, doi:10.1002/pssc.200982423.
LibreCat | DOI
 
[155]
2009 | Journal Article | LibreCat-ID: 13576
Blankenburg, S., et al. “The Physics of Highly Ordered Molecular Rows.” Physica Status Solidi (C), 2009, pp. 153–56, doi:10.1002/pssc.200982459.
LibreCat | DOI
 
[154]
2009 | Journal Article | LibreCat-ID: 13577
Blankenburg, S., et al. “The Physics of Highly Ordered Molecular Rows.” Physica Status Solidi (C), vol. 7, no. 2, 2009, pp. 153–56, doi:10.1002/pssc.200982459.
LibreCat | DOI
 
[153]
2009 | Journal Article | LibreCat-ID: 13578
Sanna, Simone, et al. “Ab Initioinvestigation of the LiNbO3(0001) Surface.” Physica Status Solidi (C), 2009, pp. 145–48, doi:10.1002/pssc.200982456.
LibreCat | DOI
 
[152]
2009 | Journal Article | LibreCat-ID: 13579
Sanna, Simone, et al. “Ab Initioinvestigation of the LiNbO3(0001) Surface.” Physica Status Solidi (C), vol. 7, no. 2, 2009, pp. 145–48, doi:10.1002/pssc.200982456.
LibreCat | DOI
 
[151]
2009 | Journal Article | LibreCat-ID: 13580
Wippermann, S., et al. “Dissociative and Molecular Adsorption of Water Onα-Al2O3(0001).” Physica Status Solidi (C), vol. 7, no. 2, 2009, pp. 137–40, doi:10.1002/pssc.200982423.
LibreCat | DOI
 
[150]
2009 | Journal Article | LibreCat-ID: 13583
Scholle, A., et al. “Vacancy Clusters Created via Room Temperature Irradiation in 6H-SiC.” Physica B: Condensed Matter, vol. 404, 2009, pp. 4742–44, doi:10.1016/j.physb.2009.08.123.
LibreCat | DOI
 
[149]
2009 | Journal Article | LibreCat-ID: 13655
Thissen, P., et al. “Water Adsorption on the α-Al2O3(0001) Surface.” Physical Review B, vol. 80, no. 24, 2009, doi:10.1103/physrevb.80.245403.
LibreCat | DOI
 
[148]
2009 | Journal Article | LibreCat-ID: 13657
Sanna, Simone, et al. “Rare-Earth Defect Pairs in GaN: LDA+U Calculations.” Physical Review B, vol. 80, no. 10, 2009, doi:10.1103/physrevb.80.104120.
LibreCat | DOI
 
[147]
2009 | Journal Article | LibreCat-ID: 13658
Passmann, Regina, et al. “Adsorption Structure of Cyclopentene on InP(001)(2×4).” Physical Review B, vol. 80, no. 12, 2009, doi:10.1103/physrevb.80.125303.
LibreCat | DOI
 
[146]
2009 | Journal Article | LibreCat-ID: 13659
Blankenburg, S., et al. “Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures.” The Journal of Physical Chemistry C, vol. 113, 2009, pp. 12653–57, doi:10.1021/jp902337p.
LibreCat | DOI
 
[145]
2009 | Journal Article | LibreCat-ID: 13660
Chandola, S., et al. “Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response.” Physical Review Letters, vol. 102, no. 22, 2009, doi:10.1103/physrevlett.102.226805.
LibreCat | DOI
 
[144]
2009 | Journal Article | LibreCat-ID: 13661
Landmann, M., et al. “Chainlike Au−O Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles.” The Journal of Physical Chemistry C, vol. 113, 2009, pp. 5690–99, doi: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, vol. 21, 185001, 2009, doi:10.1088/0953-8984/21/18/185001.
LibreCat | DOI
 
[142]
2009 | Journal Article | LibreCat-ID: 13664
Lange, B., et al. “Water Adsorption on Hydrogenated Si(111) Surfaces.” Surface Science, vol. 603, 2009, pp. 60–64, doi:10.1016/j.susc.2008.10.030.
LibreCat | DOI
 
[141]
2009 | Journal Article | LibreCat-ID: 13665
Landmann, M., et al. “First-Principles Calculations of Clean Au(110) Surfaces and Chemisorption of Atomic Oxygen.” Physical Review B, vol. 79, no. 4, 2009, doi:10.1103/physrevb.79.045412.
LibreCat | DOI
 
[140]
2009 | Journal Article | LibreCat-ID: 13844
Savchenko, D. V., et al. “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC.” Materials Science Forum, vol. 615–617, 2009, pp. 343–46, doi: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, vol. 603, 2008, pp. 247–50, doi: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, vol. 78, no. 23, 2008, doi: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, vol. 112, 2008, pp. 11490–94, doi:10.1021/jp8037297.
LibreCat | DOI
 
[136]
2008 | Journal Article | LibreCat-ID: 13669
Rauls, E., et al. “Atomic Structure and Energetics of Thec-GaN(001) Surface.” Physical Review B, vol. 78, no. 11, 2008, doi:10.1103/physrevb.78.113302.
LibreCat | DOI
 
[135]
2008 | Journal Article | LibreCat-ID: 13670
Rauls, E., et al. “DFT Calculations of Adenine Adsorption on Coin Metal (110) Surfaces.” Surface Science, vol. 602, 2008, pp. 2170–74, doi:10.1016/j.susc.2008.04.029.
LibreCat | DOI
 
[134]
2008 | Journal Article | LibreCat-ID: 13671
Hermann, A., et al. “Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects.” Physical Review Letters, vol. 100, no. 20, 2008, doi:10.1103/physrevlett.100.207403.
LibreCat | DOI
 
[133]
2008 | Journal Article | LibreCat-ID: 13672
Hermann, A., et al. “Theoretical Study of the Localization of Excess Electrons at the Surface of Ice.” Journal of Physics: Condensed Matter, vol. 20, 225003, 2008, doi:10.1088/0953-8984/20/22/225003.
LibreCat | DOI
 
[132]
2008 | Journal Article | LibreCat-ID: 13673
Rakel, Munise, et al. “GaN and InN Conduction-Band States Studied by Ellipsometry.” Physical Review B, vol. 77, no. 11, 2008, doi:10.1103/physrevb.77.115120.
LibreCat | DOI
 
[131]
2008 | Journal Article | LibreCat-ID: 13674
Wippermann, S., et al. “Adatom-Induced Conductance Modification of In Nanowires: Potential-Well Scattering and Structural Effects.” Physical Review Letters, vol. 100, no. 10, 2008, doi: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, vol. 602, 2008, pp. 1207–11, doi:10.1016/j.susc.2008.01.024.
LibreCat | DOI
 
[129]
2008 | Journal Article | LibreCat-ID: 13676
Schmidt, Wolf Gero, et al. “LiNbO3ground- and Excited-State Properties from First-Principles Calculations.” Physical Review B, vol. 77, 2008, doi: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, vol. 76, no. 19, 2007, doi: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, vol. 99, no. 19, 2007, doi: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, vol. 18, 424030, 2007, doi:10.1088/0957-4484/18/42/424030.
LibreCat | DOI
 
[125]
2007 | Journal Article | LibreCat-ID: 13681
Wippermann, S., et al. “Quantum Conductance of In Nanowires on Si(111) from First Principles Calculations.” Surface Science, 2007, pp. 4045–47, doi:10.1016/j.susc.2007.04.053.
LibreCat | DOI
 
[124]
2007 | Journal Article | LibreCat-ID: 13682
Bernholc, J., et al. “Atomic Scale Design of Nanostructures.” Molecular Physics, 2007, pp. 147–56, doi:10.1080/00268970701189186.
LibreCat | DOI
 
[123]
2007 | Journal Article | LibreCat-ID: 13683
Stekolnikov, A. A., et al. “Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance.” Physical Review Letters, vol. 98, no. 2, 2007, doi:10.1103/physrevlett.98.026105.
LibreCat | DOI
 
[122]
2006 | Journal Article | LibreCat-ID: 13684
Letzig, T., et al. “Experimental and Theoretical Evidence for a Hydrogen Stabilizedc(2×2)Reconstruction of the P-Rich InP(001) Surface.” Physical Review B, vol. 74, no. 24, 2006, doi:10.1103/physrevb.74.245307.
LibreCat | DOI
 
[121]
2006 | Journal Article | LibreCat-ID: 13685
Preuss, M., et al. “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, vol. 74, no. 23, 2006, doi:10.1103/physrevb.74.235406.
LibreCat | DOI
 
[120]
2006 | Journal Article | LibreCat-ID: 13686
Schmidt, Wolf Gero, et al. “Organic Molecule Adsorption on Solid Surfaces: Chemical Bonding, Mutual Polarisation and Dispersion Interaction.” Applied Physics A, vol. 85, 2006, pp. 387–97, doi: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, vol. 74, no. 15, 2006, doi:10.1103/physrevb.74.155419.
LibreCat | DOI
 
[118]
2006 | Journal Article | LibreCat-ID: 13689
Preuss, M., et al. “Structure, Energetics, and Vibrational Spectra of Perylene Adsorbed on Si(001): First-Principles Calculations Compared with STM and HREELS.” Physical Review B, vol. 74, no. 11, 2006, doi:10.1103/physrevb.74.115402.
LibreCat | DOI
 
[117]
2006 | Journal Article | LibreCat-ID: 13690
Thierfelder, C., et al. “Strongly Bonded Water Monomers on the Ice Ih Basal Plane: Density-Functional Calculations.” Physical Review B, vol. 74, no. 4, 2006, doi:10.1103/physrevb.74.045422.
LibreCat | DOI
 
[116]
2006 | Journal Article | LibreCat-ID: 13691
Biering, S., et al. “Adsorption of Water on Chlorine-Terminated Si(111) from First Principles: Substrate-Induced Ordering versus Intermolecular Interactions.” Physical Review B, vol. 73, no. 23, 2006, doi:10.1103/physrevb.73.235429.
LibreCat | DOI
 
[115]
2006 | Journal Article | LibreCat-ID: 13692
Schmidt, Wolf Gero, et al. “Si(001) Surface Optical Anisotropies Induced by π-Conjugated Overlayers and Oxidation.” Current Applied Physics, vol. 6, 2006, pp. 525–30, doi: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, vol. 6, 2006, pp. 331–33, doi:10.1016/j.cap.2005.11.012.
LibreCat | DOI
 
[113]
2006 | Journal Article | LibreCat-ID: 13694
Seino, K., et al. “Ga-RichGaAs(001)Surface Fromab Initiocalculations: Atomic Structure of the(4×6)and(6×6)Reconstructions.” Physical Review B, vol. 73, no. 3, 2006, doi:10.1103/physrevb.73.035317.
LibreCat | DOI
 
[112]
2006 | Journal Article | LibreCat-ID: 13695
Hahn, P. H., et al. “Molecular Electronic Excitations Calculated from a Solid-State Approach: Methodology and Numerics.” Physical Review B, vol. 72, no. 24, 2006, doi:10.1103/physrevb.72.245425.
LibreCat | DOI
 
[111]
2006 | Journal Article | LibreCat-ID: 13845
Ortmann, F., et al. “Semiempirical van Der Waals Correction to the Density Functional Description of Solids and Molecular Structures.” Physical Review B, vol. 73, no. 20, 2006, doi:10.1103/physrevb.73.205101.
LibreCat | DOI
 
[110]
2005 | Journal Article | LibreCat-ID: 13696
Bechstedt, F., et al. “Quasiparticle Bands and Optical Spectra of Highly Ionic Crystals: AlN and NaCl.” Physical Review B, vol. 72, no. 24, 2005, doi:10.1103/physrevb.72.245114.
LibreCat | DOI
 
[109]
2005 | Journal Article | LibreCat-ID: 13697
Ortmann, F., et al. “Attracted by Long-Range Electron Correlation: Adenine on Graphite.” Physical Review Letters, vol. 95, no. 18, 2005, doi: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), vol. 242, no. 13, 2005, pp. 2751–64, doi:10.1002/pssb.200541112.
LibreCat | DOI
 
[107]
2005 | Journal Article | LibreCat-ID: 13699
Hahn, P. H., et al. “Quasiparticle and Excitonic Effects in the Optical Spectra of Diamond, SiC, Si, GaP, GaAs, InP, and AlN.” Physica Status Solidi (B), vol. 242, no. 13, 2005, pp. 2720–28, doi:10.1002/pssb.200541128.
LibreCat | DOI
 
[106]
2005 | Journal Article | LibreCat-ID: 13700
Esser, N., et al. “VUV-Ellipsometry on GaN: Probing Conduction Band Properties by Core Level Excitations.” Physica Status Solidi (B), vol. 242, no. 13, 2005, pp. 2601–09, doi:10.1002/pssb.200541315.
LibreCat | DOI
 
[105]
2005 | Journal Article | LibreCat-ID: 13701
Fuchs, F., et al. “Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations.” The Journal of Physical Chemistry B, vol. 109, 2005, pp. 17649–53, doi:10.1021/jp0501087.
LibreCat | DOI
 
[104]
2005 | Journal Article | LibreCat-ID: 13702
Fuchs, F., et al. “Understanding the Optical Anisotropy of Oxidized Si(001) Surfaces.” Physical Review B, vol. 72, no. 7, 2005, doi:10.1103/physrevb.72.075353.
LibreCat | DOI
 
[103]
2005 | Journal Article | LibreCat-ID: 13703
Preuss, M., et al. “Coulombic Amino Group-Metal Bonding: Adsorption of Adenine on Cu(110).” Physical Review Letters, vol. 94, 2005, doi: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, pp. 191–96, doi:10.1016/j.susc.2005.04.029.
LibreCat | DOI
 
[101]
2005 | Journal Article | LibreCat-ID: 13705
Leitsmann, R., et al. “Second-Harmonic Polarizability Including Electron-Hole Attraction from Band-Structure Theory.” Physical Review B, vol. 71, 2005, doi:10.1103/physrevb.71.195209.
LibreCat | DOI
 
[100]
2005 | Journal Article | LibreCat-ID: 13706
Hermann, A., et al. “Optical Response Ofπ-Conjugated Molecular Monolayer Adsorbed on the Semiconductor Si(001) Surface: A First-Principles Study.” Physical Review B, vol. 71, 2005, doi:10.1103/physrevb.71.153311.
LibreCat | DOI
 
[99]
2005 | Journal Article | LibreCat-ID: 13707
Hermann, Andreas, et al. “Phenanthrenequinone Adsorbed on Si(001):  Geometries, Electronic Properties, and Optical Response.” The Journal of Physical Chemistry B, vol. 109, 2005, pp. 7928–33, doi:10.1021/jp0500182.
LibreCat | DOI
 
[98]
2005 | Journal Article | LibreCat-ID: 13709
Hahn, P. H., et al. “Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding.” Physical Review Letters, vol. 94, 2005, p. 037404, doi:10.1103/physrevlett.94.037404.
LibreCat | DOI
 
[97]
2005 | Journal Article | LibreCat-ID: 13846
Hahn, P. H., et al. “Molecular Electronic Excitations Calculated from a Solid-State Approach: Methodology and Numerics.” Physical Review B, vol. 72, no. 24, 2005, doi:10.1103/physrevb.72.245425.
LibreCat | DOI
 
[96]
2004 | Journal Article | LibreCat-ID: 13710
Ohtake, Akihiro, et al. “Ga-Rich Limit of Surface Reconstructions on GaAs(001): Atomic Structure of the(4×6)Phase.” Physical Review Letters, vol. 93, 2004, p. 266101, doi: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, vol. 571, no. 157, 2004, pp. 157–60, doi:10.1016/j.susc.2004.08.012.
LibreCat | DOI
 
[94]
2004 | Journal Article | LibreCat-ID: 13712
Schmidt, Wolf Gero, et al. “Oxidation- and Organic-Molecule-Induced Changes of the Si Surface Optical Anisotropy:Ab Initiopredictions.” Journal of Physics: Condensed Matter, vol. 16, 2004, pp. S4323–34, doi:10.1088/0953-8984/16/39/007.
LibreCat | DOI
 
[93]
2004 | Journal Article | LibreCat-ID: 13713
Palummo, M., et al. “The Bethe–Salpeter Equation: A First-Principles Approach for Calculating Surface Optical Spectra.” Journal of Physics: Condensed Matter, vol. 16, 2004, pp. S4313–22, doi:10.1088/0953-8984/16/39/006.
LibreCat | DOI
 
[92]
2004 | Journal Article | LibreCat-ID: 13715
Preuss, M., et al. “Methylchloride Adsorbed on Si(001): An Ab Initio Study.” Applied Surface Science, vol. 234, 2004, pp. 155–61, doi:10.1016/j.apsusc.2004.05.041.
LibreCat | DOI
 
[91]
2004 | Journal Article | LibreCat-ID: 13716
Fleischer, K., et al. “Atomic Indium Nanowires on Si(111): The (4 × 1)–(8 × 2) Phase Transition Studied with Reflectance Anisotropy Spectroscopy.” Applied Surface Science, vol. 234, 2004, pp. 302–06, doi:10.1016/j.apsusc.2004.05.114.
LibreCat | DOI
 
[90]
2004 | Journal Article | LibreCat-ID: 13717
Seino, K., et al. “Energetics of Si(001) Surfaces Exposed to Electric Fields and Charge Injection.” Physical Review Letters, vol. 93, no. 3, 2004, doi:10.1103/physrevlett.93.036101.
LibreCat | DOI
 
[89]
2004 | Journal Article | LibreCat-ID: 13718
Preuss, M., et al. “Methyl Chloride Adsorption on Si(001)−Electronic Structure.” The Journal of Physical Chemistry B, vol. 108, 2004, pp. 7809–13, doi:10.1021/jp049661z.
LibreCat | DOI
 
[88]
2004 | Journal Article | LibreCat-ID: 13719
Seino, K., et al. “Organic Modification of Surface Electronic Properties: A First-Principles Study of Uracil on Si(001).” Physical Review B, vol. 69, 2004, p. 245309, doi:10.1103/physrevb.69.245309.
LibreCat | DOI
 
[87]
2004 | Journal Article | LibreCat-ID: 13720
Schmidt, Wolf Gero, et al. “Calculation of Surface Optical Properties: From Qualitative Understanding to Quantitative Predictions.” Thin Solid Films, vol. 455–456, 2004, pp. 764–71, doi: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, vol. 548, 2004, pp. 183–86, doi:10.1016/j.susc.2003.11.002.
LibreCat | DOI
 
[85]
2004 | Journal Article | LibreCat-ID: 13722
Preuss, M., et al. “Ground- and Excited-State Properties of DNA Base Molecules from Plane-Wave Calculations Using Ultrasoft Pseudopotentials.” Journal of Computational Chemistry, vol. 25, no. 1, 2004, pp. 112–22, doi:10.1002/jcc.10372.
LibreCat | DOI
 
[84]
2004 | Journal Article | LibreCat-ID: 4272
Zeiser, Andreas, et al. “Dynamics of the Phonon-Induced Electron Transfer between Semiconductor Bulk and Surface States.” Physica Status Solidi (b), vol. 241, no. 12, Wiley, 2004, pp. R60–62, doi:10.1002/pssb.200409060.
LibreCat | Files available | DOI
 
[83]
2003 | Journal Article | LibreCat-ID: 13723
Bechstedt, F., et al. “Many-Body and Overlayer Effects on Surface Optical Properties.” Physica Status Solidi (B), vol. 240, no. 3, 2003, pp. 469–79, doi:10.1002/pssb.200303827.
LibreCat | DOI
 
[82]
2003 | Journal Article | LibreCat-ID: 13724
Pristovsek, M., et al. “Gallium-Rich Reconstructions on GaAs(001).” Physica Status Solidi (B), vol. 240, no. 1, 2003, pp. 91–98, doi:10.1002/pssb.200301885.
LibreCat | DOI
 
[81]
2003 | Journal Article | LibreCat-ID: 13725
Lu, Wenchang, et al. “Cycloaddition Reaction versus Dimer Cleavage at TheSi(001):C5H8interface.” Physical Review B, vol. 68, 2003, p. 115327, doi:10.1103/physrevb.68.115327.
LibreCat | DOI
 
[80]
2003 | Journal Article | LibreCat-ID: 13726
Castillo, C., et al. “Layer-by-Layer Analysis of Surface Reflectance Anisotropy in Semiconductors.” Physical Review B, vol. 68, 2003, p. 041310(R), doi:10.1103/physrevb.68.041310.
LibreCat | DOI
 
[79]
2003 | Journal Article | LibreCat-ID: 13727
Wang, Shuchun, et al. “Nanowire-Induced Optical Anisotropy of the Si(111)-In Surface.” Physical Review B, vol. 68, 2003, p. 035329, doi:10.1103/physrevb.68.035329.
LibreCat | DOI
 
[78]
2003 | Journal Article | LibreCat-ID: 13728
Hahn, P. H., et al. “P-RichGaP(001)(2×1)/(2×2)Surface:  A Hydrogen-Adsorbate Structure Determined from First-Principles Calculations.” Physical Review B, vol. 68, 2003, p. 033311, doi: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, vol. 10, no. 2–3, 2003, pp. 221–26, doi: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, vol. 10, no. 2–3, 2003, pp. 163–67, doi:10.1142/s0218625x03004913.
LibreCat | DOI
 
[75]
2003 | Journal Article | LibreCat-ID: 13731
Seino, K., et al. “Chemisorption of Pyrrole (C4H4NH) on Si(001) Calculated from First-Principles.” Surface Science, vol. 532–535, 2003, pp. 988–92, doi:10.1016/s0039-6028(03)00159-6.
LibreCat | DOI
 
[74]
2003 | Journal Article | LibreCat-ID: 13732
Seino, K., et al. “Uracil Adsorbed on Si(001):  Structure and Energetics.” The Journal of Physical Chemistry B, vol. 107, 2003, pp. 5031–35, doi:10.1021/jp0342531.
LibreCat | DOI
 
[73]
2003 | Journal Article | LibreCat-ID: 13733
Schmidt, Wolf Gero, et al. “InP(001)-(2×1) Surface: A Hydrogen Stabilized Structure.” Physical Review Letters, vol. 90, no. 12, 2003, p. 126101, doi:10.1103/physrevlett.90.126101.
LibreCat | DOI
 
[72]
2003 | Journal Article | LibreCat-ID: 13734
Schmidt, Wolf Gero, et al. “EfficientO(N2)Method to Solve the Bethe-Salpeter Equation.” Physical Review B, vol. 67, 2003, p. 085307, doi:10.1103/physrevb.67.085307.
LibreCat | DOI
 
[71]
2003 | Journal Article | LibreCat-ID: 13735
Seino, K., et al. “Chemisorption of Pyrrole and Polypyrrole on Si(001).” Physical Review B, vol. 66, 2003, p. 235323, doi:10.1103/physrevb.66.235323.
LibreCat | DOI
 
[70]
2002 | Journal Article | LibreCat-ID: 13736
Schmidt, Wolf Gero, et al. “Interplay of Surface Reconstruction and Surface Electric Fields in the Optical Anisotropy of GaAs(001).” Physical Review B, vol. 66, 2002, p. 0855334, doi:10.1103/physrevb.66.085334.
LibreCat | DOI
 
[69]
2002 | Journal Article | LibreCat-ID: 13737
Seino, K., et al. “Structure and Energetics of Ga-Rich GaAs() Surfaces.” Surface Science, vol. 507–510, 2002, pp. 406–10, doi:10.1016/s0039-6028(02)01278-5.
LibreCat | DOI
 
[68]
2002 | Journal Article | LibreCat-ID: 13738
Schmidt, Wolf Gero, et al. “GaAs(001) Surface Reconstructions: Geometries, Chemical Bonding and Optical Properties.” Applied Surface Science, vol. 190, 2002, pp. 264–68, doi: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, vol. 75, 2002, pp. 89–99, doi:10.1007/s003390101058.
LibreCat | DOI
 
[66]
2002 | Journal Article | LibreCat-ID: 13740
Hahn, P. H., et al. “Bulk Excitonic Effects in Surface Optical Spectra.” Physical Review Letters, vol. 88, no. 1, 2002, doi:10.1103/physrevlett.88.016402.
LibreCat | DOI
 
[65]
2002 | Journal Article | LibreCat-ID: 13741
Schmidt, Wolf Gero, et al. “GaAs(001): Surface Structure and Optical Properties.” Physica Status Solidi (A), vol. 188, no. 4, 2002, pp. 1401–09, doi: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., et al. “Towards a Complete Many-Body Description: Optical Response of Real Surfaces.” Physica Status Solidi (A), vol. 188, no. 4, 2002, pp. 1383–92, doi: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., et al. “Theory for Modeling the Optical Properties of Surfaces.” Physica Status Solidi (A), vol. 188, no. 4, 2002, pp. 1233–42, doi: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., et al. “X-Ray Diffraction Analysis of the Gallium-Rich Surface of GaAs(001).” Physical Review B, vol. 64, 2002, p. 161305(R), doi:10.1103/physrevb.64.161305.
LibreCat | DOI
 
[61]
2002 | Journal Article | LibreCat-ID: 13750
Pulci, O., et al. “First-Principles Study of InP and GaP(001) Surfaces.” Computational Materials Science, 2002, pp. 32–37, doi:10.1016/s0927-0256(01)00161-6.
LibreCat | DOI
 
[60]
2002 | Journal Article | LibreCat-ID: 13754
Schmidt, Wolf Gero, et al. “Terrace and Step Contributions to the Optical Anisotropy of Si(001) Surfaces.” Physical Review B, vol. 63, 2002, p. 045322, doi:10.1103/physrevb.63.045322.
LibreCat | DOI
 
[59]
2002 | Journal Article | LibreCat-ID: 13755
Lu, Wenchang, et al. “Optical Anisotropy of TheSiC(001)-(3×2)Surface: Evidence for the Two-Adlayer Asymmetric-Dimer Model.” Physical Review Letters, vol. 85, no. 20, 2002, pp. 4381–84, doi:10.1103/physrevlett.85.4381.
LibreCat | DOI
 
[58]
2001 | Journal Article | LibreCat-ID: 13751
Esser, N., et al. “Atomic Structure and Optical Anisotropy of III–V(001) Surfaces.” Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, vol. 19, no. 5, 1756, 2001, doi:10.1116/1.1394730.
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[357]
2025 | Journal Article | LibreCat-ID: 58642
Devaraj, Vasanthan, et al. “Self-Assembly of Isolated Plasmonic Dimers with Sub-5 Nm Gaps on a Metallic Mirror.” Nanoscale Horizons, vol. 10, Royal Society of Chemistry (RSC), 2025, pp. 537–48, doi:10.1039/d4nh00546e.
LibreCat | DOI
 
[356]
2024 | Journal Article | LibreCat-ID: 54856
Franzke, Katharina, et al. “Relativistic Calculation of the Orbital Hyperfine Splitting in Complex Microscopic Structures.” Journal of Physics: Conference Series, vol. 2701, no. 1, 012094, IOP Publishing, 2024, doi:10.1088/1742-6596/2701/1/012094.
LibreCat | DOI
 
[355]
2024 | Journal Article | LibreCat-ID: 54855
Sciotto, Rachele, et al. “Substrate Doping and Defect Influence on P-Rich InP(001):H Surface Properties.” Surfaces, vol. 7, no. 1, MDPI AG, 2024, pp. 79–87, doi:10.3390/surfaces7010006.
LibreCat | DOI
 
[354]
2024 | Journal Article | LibreCat-ID: 54867
Hannappel, Thomas, et al. “Integration of Multijunction Absorbers and Catalysts for Efficient Solar‐Driven Artificial Leaf Structures: A Physical and Materials Science Perspective.” Solar RRL, vol. 8, no. 11, Wiley, 2024, doi:10.1002/solr.202301047.
LibreCat | DOI
 
[353]
2024 | Journal Article | LibreCat-ID: 54869
Pfnür, H., et al. “Atomic Wires on Substrates: Physics between One and Two Dimensions.” Surface Science Reports, vol. 79, no. 2, 100629, Elsevier BV, 2024, doi:10.1016/j.surfrep.2024.100629.
LibreCat | DOI
 
[352]
2024 | Journal Article | LibreCat-ID: 54866
Diederich, Jonathan, et al. “Unraveling Electron Dynamics in P-Type Indium Phosphide (100): A Time-Resolved Two-Photon Photoemission Study.” Journal of the American Chemical Society, vol. 146, no. 13, American Chemical Society (ACS), 2024, pp. 8949–60, doi:10.1021/jacs.3c12487.
LibreCat | DOI
 
[351]
2024 | Journal Article | LibreCat-ID: 54865
Krenz, Marvin, et al. “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface.” Physical Review Letters, vol. 132, no. 7, 076201, American Physical Society (APS), 2024, doi:10.1103/physrevlett.132.076201.
LibreCat | DOI
 
[350]
2024 | Journal Article | LibreCat-ID: 54868
Groll, Maja, et al. “DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging.” Small, Wiley, 2024, doi:10.1002/smll.202311635.
LibreCat | DOI
 
[349]
2023 | Journal Article | LibreCat-ID: 47997 | OA
Neufeld, Sergej, et al. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals, vol. 13, no. 10, 1423, MDPI AG, 2023, doi:10.3390/cryst13101423.
LibreCat | DOI | Download (ext.)
 
[348]
2023 | Journal Article | LibreCat-ID: 49634
Ruiz Alvarado, Isaac Azahel, et al. “Structural Fingerprints in the Reflectance Anisotropy of AlInP(001).” Physical Review B, vol. 108, no. 4, 045410, American Physical Society (APS), 2023, doi:10.1103/physrevb.108.045410.
LibreCat | DOI
 
[347]
2023 | Journal Article | LibreCat-ID: 54852
Neufeld, Sergej, et al. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals, vol. 13, no. 10, 1423, MDPI AG, 2023, doi:10.3390/cryst13101423.
LibreCat | DOI
 
[346]
2023 | Journal Article | LibreCat-ID: 54854
Bocchini, Adriana, et al. “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles.” Crystals, vol. 14, no. 1, 5, MDPI AG, 2023, doi:10.3390/cryst14010005.
LibreCat | DOI
 
[345]
2023 | Journal Article | LibreCat-ID: 54853
Murzakhanov, F. F., et al. “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, vol. 134, no. 12, AIP Publishing, 2023, doi:10.1063/5.0170099.
LibreCat | DOI
 
[344]
2023 | Journal Article | LibreCat-ID: 54851
Rosenthal, Marta, et al. “Synthesis of New Graphene Oxide/TiO2 and TiO2/SiO2 Nanocomposites and Their Evaluation as Photocatalysts.” Catalysis Science &amp; Technology, vol. 13, no. 15, Royal Society of Chemistry (RSC), 2023, pp. 4367–77, doi: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, vol. 127, no. 4, American Chemical Society (ACS), 2023, pp. 1973–80, doi:10.1021/acs.jpcc.2c07316.
LibreCat | DOI
 
[342]
2023 | Journal Article | LibreCat-ID: 43827 | OA
Meier, Armin, et al. “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation.” Chemistry – A European Journal, vol. 29, no. 22, Wiley, 2023, p. e202203541, doi:10.1002/chem.202203541.
LibreCat | Files available | DOI | Download (ext.)
 
[341]
2023 | Journal Article | LibreCat-ID: 45764 | OA
Badalov, Sabuhi, et al. “Rutile, Anatase, Brookite and Titania Thin Film from Hubbard Corrected and Hybrid DFT.” Materials Research Express, IOP Publishing, doi:10.1088/2053-1591/ace0fa.
LibreCat | Files available | DOI | Download (ext.)
 
[340]
2022 | Journal Article | LibreCat-ID: 44088 | OA
Schmidt, Falko, et al. “A Density-Functional Theory Study of Hole and Defect-Bound Exciton Polarons in Lithium Niobate.” Crystals, vol. 12, no. 11, 1586, MDPI AG, 2022, doi:10.3390/cryst12111586.
LibreCat | Files available | DOI | WoS
 
[339]
2022 | Journal Article | LibreCat-ID: 54849
Kozub, Agnieszka L., et al. “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons.” Physica Status Solidi (b), vol. 260, no. 2, Wiley, 2022, doi:10.1002/pssb.202200453.
LibreCat | DOI
 
[338]
2022 | Book Chapter | LibreCat-ID: 30288
Schmidt, Falko, et al. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” New Trends in Lithium Niobate: From Bulk to Nanocrystals, edited by Gábor Corradi and László Kovács, MDPI, 2022, pp. 231–48, doi:10.3390/books978-3-0365-3339-1.
LibreCat | DOI
 
[337]
2022 | Journal Article | LibreCat-ID: 37711
Krenz, Marvin, et al. “Bound Polaron Formation in Lithium Niobate from Ab Initio Molecular Dynamics.” Applied Physics A, vol. 128, Springer Science and Business Media LLC, 2022, p. 480, doi:10.1007/s00339-022-05577-y.
LibreCat | DOI
 
[336]
2022 | Journal Article | LibreCat-ID: 33484 | OA
Padberg, Laura, et al. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.” Crystals, vol. 12, 2022, p. 1359, doi:10.3390/cryst12101359.
LibreCat | DOI | Download (ext.)
 
[335]
2022 | Journal Article | LibreCat-ID: 26627 | OA
Neufeld, Sergej, et al. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” Journal of Physics: Materials, vol. 5, no. 1, 015002, IOP Publishing, 2022, doi:10.1088/2515-7639/ac3384.
LibreCat | Files available | DOI | WoS
 
[334]
2022 | Journal Article | LibreCat-ID: 37656
Glahn, Luis Joel, et al. “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties.” Physica Status Solidi (b), vol. 259, no. 11, 2200308, Wiley, 2022, doi: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, vol. 7, no. 23, American Chemical Society (ACS), 2022, pp. 19355–64, doi:10.1021/acsomega.2c00948.
LibreCat | DOI
 
[332]
2022 | Journal Article | LibreCat-ID: 37681
Moritz, Dominik Christian, et al. “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water.” ACS Applied Materials &amp; Interfaces, vol. 14, no. 41, American Chemical Society (ACS), 2022, pp. 47255–61, doi:10.1021/acsami.2c13352.
LibreCat | DOI
 
[331]
2022 | Journal Article | LibreCat-ID: 37714
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Jain, Mitisha, et al. “Adatom Mediated Adsorption of            <scp>N‐heterocyclic</Scp>            Carbenes on Cu(111) and Au(111).” Journal of Computational Chemistry, vol. 43, no. 6, Wiley, 2021, pp. 413–20, doi:10.1002/jcc.26801.
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2021 | Journal Article | LibreCat-ID: 24975
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Rosenthal, Marta, et al. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.” RSC Advances, vol. 10, no. 70, Royal Society of Chemistry (RSC), 2020, pp. 42930–37, doi:10.1039/d0ra08749a.
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Aldahhak, Hazem, et al. “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, pp. 6090–102, doi:10.1021/acs.jpcc.9b11116.
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Navickas, Marius, et al. “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, vol. 22, 2020, pp. 8513–21, doi:10.1039/d0cp01612h.
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Badalov, Sabuhi, et al. “Photocatalytic Properties of            Graphene‐supported            Titania Clusters from            Density‐functional            Theory.” Journal of Computational Chemistry, Willey, 2020, pp. 1921–30, doi:10.1002/jcc.26363.
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Nicholson, C. W., et al. “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, vol. 99, no. 15, 155107, American Physical Society (APS), 2019, doi:10.1103/physrevb.99.155107.
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2019 | Journal Article | LibreCat-ID: 10015
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Naumova, Maria, et al. “Structural Dynamics upon Photoexcitation-Induced Charge Transfer in a Dicopper(i)–Disulfide Complex.” Physical Chemistry Chemical Physics, 2018, pp. 6274–86, doi:10.1039/c7cp04880g.
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Biktagirov, Timur, et al. “Calculation of Spin-Spin Zero-Field Splitting within Periodic Boundary Conditions: Towards All-Electron Accuracy.” Physical Review B, vol. 97, no. 11, 2018, doi:10.1103/physrevb.97.115135.
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Seino, Kaori, et al. “Temperature Stabilizes Rough Au/Ge(001) Surface Reconstructions.” Surface Science, vol. 667, 2018, pp. 101–04, doi:10.1016/j.susc.2017.10.005.
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Paszkiewicz, Mateusz, et al. “Unraveling the Oxidation and Spin State of Mn–Corrole through X-Ray Spectroscopy and Quantum Chemical Analysis.” The Journal of Physical Chemistry Letters, 2018, pp. 6412–20, doi:10.1021/acs.jpclett.8b02525.
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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, 1800314, 2018, doi:10.1002/pssb.201800314.
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Schmidt, Claudia, et al. “Signatures of Transient Wannier-Stark Localization in Bulk Gallium Arsenide.” Nature Communications, vol. 9, 2890, 2018, doi:10.1038/s41467-018-05229-x.
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Müller, Patrick, et al. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” Journal of Computational Chemistry, 2018, pp. 712–16, doi:10.1002/jcc.25641.
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Mamiyev, Z., et al. “Plasmon Spectroscopy: Robust Metallicity of Au Wires on Si(557) upon Oxidation.” Physical Review Materials, vol. 2, no. 6, 2018, doi:10.1103/physrevmaterials.2.066002.
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Riefer, Arthur, et al. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” Journal of Physics: Condensed Matter, vol. 29, no. 21, 215702, IOP Publishing, 2017, doi:10.1088/1361-648x/aa6b2a.
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2017 | Journal Article | LibreCat-ID: 13412
Konieczna, Dagny D., et al. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.” Tetrahedron, 2017, pp. 142–49, doi:10.1016/j.tet.2017.11.053.
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Braun, Christian, et al. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” Physical Review Materials, vol. 1, no. 5, 2017, doi:10.1103/physrevmaterials.1.055002.
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Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials, vol. 1, no. 5, 054406, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.054406.
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2017 | Journal Article | LibreCat-ID: 13417
Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, pp. 2276–82, doi:10.1002/jcc.24878.
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2017 | Journal Article | LibreCat-ID: 13418
Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” Journal of Physics: Condensed Matter, 413001, 2017, doi:10.1088/1361-648x/aa818d.
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Frigge, T., et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” Nature, vol. 544, 2017, pp. 207–11, doi:10.1038/nature21432.
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Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron Transport through Molecular Wires in Open Quantum Systems.” Journal of Computational Chemistry, vol. 38, 2017, pp. 1685–92, doi:10.1002/jcc.24812.
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Witte, Matthias, et al. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.” Journal of Computational Chemistry, 2017, pp. 1752–61, doi:10.1002/jcc.24798.
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Tebi, Stefano, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.” ACS Nano, 2017, pp. 3383–91, doi:10.1021/acsnano.7b00766.
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Aldahhak, Hazem, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” The Journal of Physical Chemistry C, vol. 121, 2017, pp. 2192–200, doi:10.1021/acs.jpcc.6b09935.
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Rohrmüller, M., et al. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” Physical Review B, vol. 95, no. 12, 2017, doi:10.1103/physrevb.95.125310.
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Edler, F., et al. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.” Physical Review B, vol. 95, no. 12, 2017, doi:10.1103/physrevb.95.125409.
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Nozaki, Daijiro, et al. “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, pp. 727–32, doi:10.1021/acs.jpclett.6b02989.
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2017 | Journal Article | LibreCat-ID: 10020
Landmann, M., et al. “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, doi:10.1103/physrevb.95.155310.
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Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials, vol. 1, no. 3, 034401, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.034401.
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2017 | Journal Article | LibreCat-ID: 10023 | OA
Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” Advances in Materials Science and Engineering, vol. 2017, 3981317, Hindawi, 2017, doi:10.1155/2017/3981317.
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2016 | Journal Article | LibreCat-ID: 13458
Liebhaber, M., et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface Studied by Raman Spectroscopy and First-Principles Calculations.” Physical Review B, vol. 94, no. 23, 2016, doi:10.1103/physrevb.94.235304.
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Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” Physical Review B, vol. 93, no. 7, 075205, American Physical Society, 2016, doi:10.1103/PhysRevB.93.075205.
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2016 | Journal Article | LibreCat-ID: 10025
Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” Physica Status Solidi B, vol. 253, no. 4, Wiley-VCH, 2016, pp. 683–89, doi:10.1002/pssb.201552576.
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2016 | Journal Article | LibreCat-ID: 13475
Timmer, F., et al. “Strain-Induced Quasi-One-Dimensional Rare-Earth Silicide Structures on Si(111).” Physical Review B, vol. 94, no. 20, 2016, doi:10.1103/physrevb.94.205431.
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2016 | Journal Article | LibreCat-ID: 13476
Vollmers, Nora Jenny, et al. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.” Inorganic Chemistry, vol. 55, 2016, pp. 11694–706, doi:10.1021/acs.inorgchem.6b01704.
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Witte, Matthias, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.” Journal of Computational Chemistry, vol. 37, no. 23–24, 2016, pp. 2181–92, doi:10.1002/jcc.24439.
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Speiser, E., et al. “Surface Vibrational Raman Modes of In:Si(111)(4×1)and(8×2)Nanowires.” Physical Review B, vol. 94, no. 7, 2016, doi:10.1103/physrevb.94.075417.
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Lücke, Andreas, et al. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.” The Journal of Physical Chemistry B, vol. 120, 2016, pp. 5572–80, doi:10.1021/acs.jpcb.6b03598.
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Paulheim, A., et al. “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, vol. 10, 2016, pp. 11926–37, doi:10.1021/acs.jpcc.6b01956.
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Jeckelmann, Eric, et al. “Grand Canonical Peierls Transition in In/Si(111).” Physical Review B, vol. 93, no. 24, 2016, doi:10.1103/physrevb.93.241407.
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Sanna, S., et al. “Rare-Earth Silicide Thin Films on the Si(111) Surface.” Physical Review B, vol. 93, no. 19, 2016, doi:10.1103/physrevb.93.195407.
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Miccoli, I., et al. “Atomic Size Effects Studied by Transport in Single Silicide Nanowires.” Physical Review B, 2016, doi:10.1103/physrevb.93.125412.
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Schöfberger, Wolfgang, et al. “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water.” Angewandte Chemie International Edition, 2016, pp. 2350–55, doi:10.1002/anie.201508404.
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Paulheim, A., et al. “Surface Induced Vibrational Modes in the Fluorescence Spectra of PTCDA Adsorbed on the KCl(100) and NaCl(100) Surfaces.” Physical Chemistry Chemical Physics, vol. 18, 2016, pp. 32891–902, doi:10.1039/c6cp05661j.
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[250]
2016 | Journal Article | LibreCat-ID: 13816
Yeom, Han Woong, et al. “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array.” ACS Nano, vol. 10, 2016, pp. 810–14, doi:10.1021/acsnano.5b05925.
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[249]
2016 | Journal Article | LibreCat-ID: 10026
Rüsing, Michael, et al. “Vibrational Properties of LiNb1−xTaxO3 Mixed Crystals.” Physical Review B, 2016, doi:10.1103/physrevb.93.184305.
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[248]
2015 | Journal Article | LibreCat-ID: 10027
Landmann, M., et al. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.” Physical Review B, 2015, doi:10.1103/physrevb.91.035302.
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[247]
2015 | Journal Article | LibreCat-ID: 10029
Braun, Christian, et al. “Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces.” The Journal of Physical Chemistry C, 2015, pp. 9342–46, doi:10.1021/acs.jpcc.5b00894.
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[246]
2015 | Journal Article | LibreCat-ID: 10030
Friedrich, Michael, et al. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” Journal of Physics: Condensed Matter, vol. 27, no. 38, 385402, IOP Publishing, 2015, doi:10.1088/0953-8984/27/38/385402.
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[245]
2015 | Journal Article | LibreCat-ID: 10031
Li, Yanlu, et al. “Defect Complexes in CongruentLiNbO3and Their Optical Signatures.” Physical Review B, 2015, doi:10.1103/physrevb.91.174106.
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[244]
2015 | Journal Article | LibreCat-ID: 10033
Sanna, S., et al. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.” Computational Materials Science, 2015, pp. 145–50, doi:10.1016/j.commatsci.2015.03.025.
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[243]
2015 | Journal Article | LibreCat-ID: 13493
Müllegger, Stefan, et al. “Mechanism for Nuclear and Electron Spin Excitation by Radio Frequency Current.” Physical Review B, vol. 92, no. 22, 2015, doi:10.1103/physrevb.92.220418.
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[242]
2015 | Journal Article | LibreCat-ID: 13494
Aldahhak, Hazem, et al. “Single PTCDA Molecules on Planar and Stepped KCl and NaCl(100) Surfaces.” Surface Science, 2015, pp. 278–81, doi:10.1016/j.susc.2015.01.013.
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[241]
2015 | Journal Article | LibreCat-ID: 13495
Aldahhak, Hazem, et al. “Diindenoperylene Adsorption on Cu(111) Studied with Density-Functional Theory.” Surface Science, 2015, pp. 260–65, doi:10.1016/j.susc.2015.03.007.
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[240]
2015 | Journal Article | LibreCat-ID: 13496
Edler, F., et al. “Interwire Coupling ForIn(4×1)/Si(111) Probed by Surface Transport.” Physical Review B, vol. 92, no. 8, 2015, doi:10.1103/physrevb.92.085426.
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[239]
2015 | Journal Article | LibreCat-ID: 13497
Baghbanpourasl, Amirreza, et al. “Water Adsorbate Influence on the Cu(110) Surface Optical Response.” Surface Science, vol. 641, 2015, pp. 231–36, doi:10.1016/j.susc.2015.07.020.
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[238]
2015 | Journal Article | LibreCat-ID: 13498
Rohrmüller, Martin, et al. “The Cu2O2torture Track for a Real-Life System: [Cu2(Btmgp)2O2]2+oxo and Peroxo Species in Density Functional Calculations†.” Journal of Computational Chemistry, vol. 36, no. 21–22, 2015, pp. 1672–85, doi:10.1002/jcc.23983.
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[237]
2015 | Journal Article | LibreCat-ID: 13499
Thissen, Peter, et al. “Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol.” The Journal of Physical Chemistry C, vol. 119, 2015, pp. 16947–53, doi:10.1021/acs.jpcc.5b03816.
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[236]
2015 | Journal Article | LibreCat-ID: 13500
Lücke, A., et al. “Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT.” The Journal of Physical Chemistry B, vol. 119, 2015, pp. 6481–91, doi:10.1021/acs.jpcb.5b03615.
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[235]
2015 | Journal Article | LibreCat-ID: 13502
Klein, C., et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms into Bi(111) Films.” Physical Review B, vol. 91, no. 19, 2015, doi:10.1103/physrevb.91.195441.
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[234]
2015 | Journal Article | LibreCat-ID: 13505
Aldahhak, Hazem, et al. “Structure Formation in Diindenoperylene Thin Films on Copper(111).” Physical Chemistry Chemical Physics, vol. 17, 2015, pp. 8776–83, doi:10.1039/c4cp05271d.
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[233]
2015 | Journal Article | LibreCat-ID: 13506
Sanson, A., et al. “Polaronic Deformation at TheFe2+/3+impurity Site InFe:LiNbO3crystals.” Physical Review B, vol. 91, 2015, doi:10.1103/physrevb.91.094109.
LibreCat | DOI
 
[232]
2015 | Journal Article | LibreCat-ID: 13507
Landmann, M., et al. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.” Physical Review B, vol. 91, 2015, doi:10.1103/physrevb.91.035302.
LibreCat | DOI
 
[231]
2015 | Journal Article | LibreCat-ID: 13818
Neuba, Adam, et al. “A Panel of Peralkylated Sulfur–Guanidine Type Bases: Novel pro-Ligands for Use in Biomimetic Coordination Chemistry.” Inorganica Chimica Acta, vol. 430, 2015, pp. 225–38, doi:10.1016/j.ica.2015.03.015.
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[230]
2015 | Journal Article | LibreCat-ID: 4332
Sanna, Simone, et al. “Raman Scattering Efficiency in LiTaO3 and LiNbO3 Crystals.” Physical Review B, vol. 91, no. 22, American Physical Society (APS), 2015, doi:10.1103/physrevb.91.224302.
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[229]
2014 | Journal Article | LibreCat-ID: 10035
Li, Yanlu, et al. “Modeling Intrinsic Defects in LiNbO3 within the Slater-Janak Transition State Model.” The Journal of Chemical Physics, 234113, 2014, doi:10.1063/1.4883737.
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[228]
2014 | Journal Article | LibreCat-ID: 10036
Hölscher, Rebecca, et al. “Modeling LiNbO3 Surfaces at Ambient Conditions.” The Journal of Physical Chemistry C, 2014, pp. 10213–20, doi:10.1021/jp502936f.
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[227]
2014 | Journal Article | LibreCat-ID: 13508
Guo, Q., et al. “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface.” The Journal of Physical Chemistry C, vol. 118, 2014, pp. 29911–18, doi:10.1021/jp509663s.
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[226]
2014 | Journal Article | LibreCat-ID: 13509
Oh, Deok Mahn, et al. “Oxygen Adsorbates on the Si(111)4×1-In Metallic Atomic Wire: Scanning Tunneling Microscopy and Density-Functional Theory Calculations.” Physical Review B, vol. 90, no. 15, 2014, doi:10.1103/physrevb.90.155432.
LibreCat | DOI
 
[225]
2014 | Journal Article | LibreCat-ID: 13510
Hoffmann, Alexander, et al. “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, vol. 35, no. 29–30, 2014, pp. 2146–61, doi:10.1002/jcc.23740.
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[224]
2014 | Journal Article | LibreCat-ID: 13511
Landmann, M., et al. “The Atomic Structure of Ternary Amorphous TixSi1−xO2hybrid Oxides.” Journal of Physics: Condensed Matter, vol. 26, 253201, 2014, doi:10.1088/0953-8984/26/25/253201.
LibreCat | DOI
 
[223]
2014 | Journal Article | LibreCat-ID: 13512
Sanna, Simone, et al. “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, vol. 118, 2014, pp. 8007–13, doi:10.1021/jp500170t.
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[222]
2014 | Journal Article | LibreCat-ID: 13513
Gerstmann, Uwe, et al. “Rashba Splitting and Relativistic Energy Shifts in In/Si(111) Nanowires.” Physical Review B, vol. 89, no. 16, 2014, doi:10.1103/physrevb.89.165431.
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[221]
2014 | Journal Article | LibreCat-ID: 13514
Li, Yanlu, et al. “IntrinsicLiNbO3point Defects from Hybrid Density Functional Calculations.” Physical Review B, vol. 89, no. 9, 2014, doi:10.1103/physrevb.89.094111.
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[220]
2014 | Journal Article | LibreCat-ID: 13515
Sanna, S., et al. “Temperature Dependent LiNbO3(0001): Surface Reconstruction and Surface Charge.” Applied Surface Science, 2014, pp. 70–78, doi:10.1016/j.apsusc.2014.01.104.
LibreCat | DOI
 
[219]
2014 | Journal Article | LibreCat-ID: 13516
Sanna, S., et al. “Unraveling TheLiNbO3X-Cut Surface by Atomic Force Microscopy and Density Functional Theory.” Physical Review B, vol. 89, no. 7, 2014, doi:10.1103/physrevb.89.075403.
LibreCat | DOI
 
[218]
2013 | Book Chapter | LibreCat-ID: 18475
Riefer, Arthur, et al. “Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.” High Performance Computing in Science and Engineering ‘13, edited by Wolfgang E. Nagel et al., Springer, 2013, pp. 93–104, doi:10.1007/978-3-319-02165-2_8.
LibreCat | Files available | DOI | WoS
 
[217]
2013 | Journal Article | LibreCat-ID: 13517
Jesser, Anton, et al. “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation Theory†.” Journal of Computational Chemistry, vol. 35, no. 1–2, 2013, pp. 1–17, doi:10.1002/jcc.23449.
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[216]
2013 | Journal Article | LibreCat-ID: 13518
Frigge, T., et al. “Friggeet Al.Reply:” Physical Review Letters, vol. 111, 2013, p. 149602, doi:10.1103/physrevlett.111.149602.
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[215]
2013 | Journal Article | LibreCat-ID: 13521
Sanna, S., et al. “Charge Compensation by Long-Period Reconstruction in Strongly Polar Lithium Niobate Surfaces.” Physical Review B, vol. 88, 2013, doi:10.1103/physrevb.88.115422.
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[214]
2013 | Journal Article | LibreCat-ID: 13522
Aldahhak, Hazem, et al. “Adsorption of PTCDA on NaCl(100) and KCl(100).” Surface Science, vol. 617, 2013, pp. 242–48, doi:10.1016/j.susc.2013.08.003.
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[213]
2013 | Journal Article | LibreCat-ID: 13523
Longo, Roberto C., et al. “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations.” Advanced Functional Materials, vol. 23, 2013, pp. 3471–77, doi:10.1002/adfm.201202808.
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[212]
2013 | Journal Article | LibreCat-ID: 13525 | OA
Riefer, Arthur, et al. “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles Calculations.” Physical Review B, vol. 87, no. 19, 195208, American Physical Society, 2013, doi:10.1103/PhysRevB.87.195208.
LibreCat | Files available | DOI | WoS
 
[211]
2013 | Journal Article | LibreCat-ID: 13526
Eberhard, Jens, et al. “Structural Variety of 5-Fluoroarene-2-Aminopyrimidine in Comparison to 2-Aminopyrimidine Silver(i) Coordination Polymers: Progress Report and Overview.” CrystEngComm, vol. 15, no. 21, 4225, 2013, doi:10.1039/c2ce26388b.
LibreCat | DOI
 
[210]
2013 | Journal Article | LibreCat-ID: 13527
Rohrmüller, M., et al. “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, vol. 34, 2013, pp. 1035–45, doi:10.1002/jcc.23230.
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[209]
2013 | Journal Article | LibreCat-ID: 13528
George, B. M., et al. “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells.” Physical Review Letters, vol. 110, no. 13, 2013, doi:10.1103/physrevlett.110.136803.
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[208]
2013 | Journal Article | LibreCat-ID: 13819
Riefer, A., et al. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.” Ferroelectrics, vol. 447, 2013, pp. 78–85, doi:10.1080/00150193.2013.821904.
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[207]
2013 | Journal Article | LibreCat-ID: 13520
Sanna, Simone, et al. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.” Ferroelectrics, vol. 447, no. 1, 2013, pp. 63–68, doi:10.1080/00150193.2013.821893.
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[206]
2013 | Journal Article | LibreCat-ID: 13524
Landmann, M., et al. “Transition Energies and Direct-Indirect Band Gap Crossing in Zinc-Blende AlxGa1−xN.” Physical Review B, vol. 87, no. 19, 2013, doi:10.1103/physrevb.87.195210.
LibreCat | DOI
 
[205]
2012 | Journal Article | LibreCat-ID: 13531
Schmidt, Christian, et al. “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals.” The Journal of Physical Chemistry C, vol. 116, 2012, pp. 24098–106, doi:10.1021/jp307316r.
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[204]
2012 | Journal Article | LibreCat-ID: 13534
Wall, Simone, et al. “Atomistic Picture of Charge Density Wave Formation at Surfaces.” Physical Review Letters, vol. 109, no. 18, 2012, doi: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, vol. 59, no. 9, 2012, pp. 1925–28, doi:10.1109/tuffc.2012.2408.
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[202]
2012 | Journal Article | LibreCat-ID: 13536
Riefer, Arthur, et al. “Linear and Nonlinear Optical Response of LiNbO3 Calculated from First Principles.” IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control, vol. 59, no. 9, 2012, pp. 1929–33, doi:10.1109/tuffc.2012.2409.
LibreCat | DOI
 
[201]
2012 | Journal Article | LibreCat-ID: 13538
Riefer, A., et al. “Polarization-Dependent Methanol Adsorption on Lithium Niobate Z-Cut Surfaces.” Physical Review B, vol. 86, no. 12, 2012, doi:10.1103/physrevb.86.125410.
LibreCat | DOI
 
[200]
2012 | Journal Article | LibreCat-ID: 13539
Rode, S., et al. “Atomic-Resolution Imaging of the Polar (0001¯) Surface of LiNbO3in Aqueous Solution by Frequency Modulation Atomic Force Microscopy.” Physical Review B, vol. 86, no. 7, 2012, doi:10.1103/physrevb.86.075468.
LibreCat | DOI
 
[199]
2012 | Journal Article | LibreCat-ID: 13541
Landmann, M., et al. “Fingerprints of Order and Disorder in the Electronic and Optical Properties of Crystalline and Amorphous TiO2.” Physical Review B, vol. 86, no. 6, 2012, doi:10.1103/physrevb.86.064201.
LibreCat | DOI
 
[198]
2012 | Journal Article | LibreCat-ID: 13542
Thissen, Peter, et al. “Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces.” Journal of the American Chemical Society, vol. 134, 2012, pp. 8869–74, doi:10.1021/ja300270w.
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[197]
2012 | Journal Article | LibreCat-ID: 13543
Rauls, E., et al. “Interplay between Metal-Free Phthalocyanine Molecules and Au(110) Substrates.” Surface Science, vol. 606, 2012, pp. 1120–25, doi:10.1016/j.susc.2012.03.010.
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[196]
2012 | Journal Article | LibreCat-ID: 13545
Landmann, M., et al. “The Electronic Structure and Optical Response of Rutile, Anatase and Brookite TiO2.” Journal of Physics: Condensed Matter, vol. 24, 195503, 2012, doi:10.1088/0953-8984/24/19/195503.
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[195]
2012 | Journal Article | LibreCat-ID: 13546
Riefer, A., et al. “2-Aminopyrimidine-Silver(I) Based Organic Semiconductors: Electronic Structure and Optical Response.” Physical Review B, vol. 85, no. 16, 2012, doi:10.1103/physrevb.85.165202.
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[194]
2012 | Journal Article | LibreCat-ID: 13548
Thissen, Peter, et al. “PH-Dependent Structure and Energetics of H2O/MgO(100).” Surface Science, vol. 606, 2012, pp. 902–07, doi:10.1016/j.susc.2012.01.018.
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[193]
2012 | Journal Article | LibreCat-ID: 13560
Hölscher, R., et al. “Adsorption of OH and H at the LiNbO3(0001) Surface.” Physica Status Solidi (C), vol. 9, no. 6, 2012, pp. 1361–65, doi:10.1002/pssc.201100534.
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[192]
2012 | Journal Article | LibreCat-ID: 13820
Schmidt, Wolf Gero, et al. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron Transport, Entropy, and Metal-Insulator Transition.” Physica Status Solidi (B), vol. 249, no. 2, 2012, pp. 343–59, doi:10.1002/pssb.201100457.
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[191]
2012 | Journal Article | LibreCat-ID: 4136
Zirkelbach, F., et al. “First-Principles and Empirical Potential Simulation Study of Intrinsic and Carbon-Related Defects in Silicon.” Physica Status Solidi (c), vol. 9, no. 10–11, Wiley, 2012, pp. 1968–73, doi:10.1002/pssc.201200198.
LibreCat | Files available | DOI
 
[190]
2011 | Journal Article | LibreCat-ID: 13561
Berth, Gerhard, et al. “Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy.” Ferroelectrics, vol. 420, 2011, pp. 44–48, doi:10.1080/00150193.2011.594774.
LibreCat | DOI
 
[189]
2011 | Journal Article | LibreCat-ID: 13563
Schmidt, Wolf Gero, et al. “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, vol. 84, no. 11, 2011, doi:10.1103/physrevb.84.115416.
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[188]
2011 | Journal Article | LibreCat-ID: 13564
dos Santos, L. S., et al. “Group-VII Point Defects in ZnSe.” Physical Review B, vol. 84, no. 11, 2011, doi:10.1103/physrevb.84.115201.
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[187]
2011 | Journal Article | LibreCat-ID: 13565
Müllegger, Stefan, et al. “Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System.” ACS Nano, vol. 5, no. 8, 2011, pp. 6480–86, doi:10.1021/nn201708c.
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[186]
2011 | Journal Article | LibreCat-ID: 13566
Hoehne, Felix, et al. “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures.” Physical Review Letters, vol. 106, no. 19, 2011, doi:10.1103/physrevlett.106.196101.
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[185]
2011 | Journal Article | LibreCat-ID: 13567
Konopka, A., et al. “Microscopic Structure and Energy Transfer of Vacancy-Related Defect Pairs with Erbium in Wide-Gap Semiconductors.” Optical Materials, vol. 33, 2011, pp. 1041–44, doi:10.1016/j.optmat.2010.12.005.
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[184]
2011 | Journal Article | LibreCat-ID: 13568
Mietze, C., et al. “Band Offsets in Cubic GaN/AlN Superlattices.” Physical Review B, vol. 83, no. 19, 2011, doi:10.1103/physrevb.83.195301.
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[183]
2011 | Journal Article | LibreCat-ID: 13569
Favero, P. P., et al. “Driving Forces for the Adsorption of Cyclopentene on InP(001).” Surface Science, vol. 605, 2011, pp. 824–30, doi:10.1016/j.susc.2011.01.027.
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[182]
2011 | Journal Article | LibreCat-ID: 13570
Müllegger, S., et al. “Asymmetric Saddling of Single Porphyrin Molecules on Au(111).” Physical Review B, vol. 83, no. 16, 2011, doi:10.1103/physrevb.83.165416.
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[181]
2011 | Journal Article | LibreCat-ID: 13571
Thierfelder, C., et al. “Methane Adsorption on Graphene from First Principles Including Dispersion Interaction.” Surface Science, vol. 605, 2011, pp. 746–49, doi:10.1016/j.susc.2011.01.012.
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[180]
2011 | Journal Article | LibreCat-ID: 13823
Sanna, S., et al. “Vibrational Properties of the LiNbO3 Z-Surfaces.” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, vol. 58, no. 9, 2011, pp. 1751–56, doi:10.1109/tuffc.2011.2012.
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[179]
2011 | Journal Article | LibreCat-ID: 13824
Zirkelbach, F., et al. “Combined Ab Initio and Classical Potential Simulation Study on Silicon Carbide Precipitation in Silicon.” Physical Review B, vol. 84, no. 6, 2011, doi:10.1103/physrevb.84.064126.
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[178]
2011 | Journal Article | LibreCat-ID: 13825
Sanna, S., et al. “Barium Titanate Ground- and Excited-State Properties from First-Principles Calculations.” Physical Review B, vol. 83, no. 5, 2011, doi:10.1103/physrevb.83.054112.
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[177]
2011 | Journal Article | LibreCat-ID: 4543
Sanna, S., et al. “Localised Phonon Modes at LiNbO3(0001) Surfaces.” Ferroelectrics, vol. 419, no. 1, Informa UK Limited, 2011, pp. 1–8, doi:10.1080/00150193.2011.594396.
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[176]
2010 | Journal Article | LibreCat-ID: 13573
Thierfelder, Christian, et al. “Do We Know the Band Gap of Lithium Niobate?” Physica Status Solidi C, vol. 7, no. 2, Wiley-VCH, 2010, pp. 362–65, doi:10.1002/pssc.200982473.
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[175]
2010 | Journal Article | LibreCat-ID: 13574
Gerstmann, Uwe, et al. “Ab Initiog-Tensor Calculation for Paramagnetic Surface States: Hydrogen Adsorption at Si Surfaces.” Physica Status Solidi (C), vol. 7, no. 2, 2010, pp. 157–60, doi:10.1002/pssc.200982462.
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[174]
2010 | Journal Article | LibreCat-ID: 13581
Wippermann, S., et al. “Optical Anisotropy of Si(111)-(4 × 1)/(8 × 2)-In Nanowires Calculated Fromfirst-Principles.” Physica Status Solidi (C), vol. 7, no. 2, 2010, pp. 133–36, doi:10.1002/pssc.200982413.
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[173]
2010 | Journal Article | LibreCat-ID: 13656
Bihler, C., et al. “Manganese-Hydrogen Complexes InGa1−xMnxN.” Physical Review B, vol. 80, no. 20, 2010, doi:10.1103/physrevb.80.205205.
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[172]
2010 | Journal Article | LibreCat-ID: 13826
Blankenburg, S., et al. “Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization.” The Journal of Physical Chemistry Letters, vol. 1, 2010, pp. 3266–70, doi:10.1021/jz101389u.
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[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, vol. 105, no. 12, 2010, doi:10.1103/physrevlett.105.126102.
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[170]
2010 | Journal Article | LibreCat-ID: 13828
Zirkelbach, F., et al. “Defects in Carbon Implanted Silicon Calculated by Classical Potentials and First-Principles Methods.” Physical Review B, vol. 82, no. 9, 2010, doi:10.1103/physrevb.82.094110.
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[169]
2010 | Journal Article | LibreCat-ID: 13829
Krivosheeva, A. V., et al. “First-Principles Investigation of CO Adsorption on Pt/Ge(001)-(4×2).” Computational Materials Science, vol. 49, no. 4, 2010, pp. 895–98, doi:10.1016/j.commatsci.2010.06.043.
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[168]
2010 | Journal Article | LibreCat-ID: 13830
Rauls, E., et al. “Understanding the Cubic AlN Growth Plane from First Principles.” Journal of Crystal Growth, vol. 312, 2010, pp. 2892–95, doi:10.1016/j.jcrysgro.2010.07.027.
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[167]
2010 | Journal Article | LibreCat-ID: 13831
Speiser, E., et al. “Metal-Insulator Transition in Si(111)-(4 × 1)/(8 × 2)-In Studied by Optical Spectroscopy.” Physica Status Solidi (B), vol. 247, no. 8, 2010, pp. 2033–39, doi: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, vol. 82, no. 11, 2010, doi: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, vol. 81, no. 21, 2010, doi: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, vol. 256, 2010, pp. 5740–43, doi:10.1016/j.apsusc.2010.03.098.
LibreCat | DOI
 
[163]
2010 | Journal Article | LibreCat-ID: 13835
Scholle, A., et al. “Magnetic Characterization of Conductance Electrons in GaN.” Physica Status Solidi (B), vol. 247, no. 7, 2010, pp. 1728–31, doi:10.1002/pssb.200983582.
LibreCat | DOI
 
[162]
2010 | Journal Article | LibreCat-ID: 13836
Rauls, E., et al. “Chemical Reactivity on Surfaces: Modeling the Imide Synthesis from DATP and PTCDA on Au(111).” Physical Review B, vol. 81, no. 12, 2010, doi:10.1103/physrevb.81.125401.
LibreCat | DOI
 
[161]
2010 | Journal Article | LibreCat-ID: 13837
Scholle, Andreas, et al. “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC.” Materials Science Forum, vol. 645–648, 2010, pp. 403–06, doi: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), vol. 7, no. 7–8, 2010, pp. 2272–74, doi: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), vol. 7, no. 2, 2010, pp. 415–17, doi:10.1002/pssc.200982460.
LibreCat | DOI
 
[158]
2010 | Journal Article | LibreCat-ID: 13841
Blankenburg, S., et al. “The Physics of Highly Ordered Molecular Rows.” Physica Status Solidi (C), vol. 7, no. 2, 2010, pp. 153–56, doi:10.1002/pssc.200982459.
LibreCat | DOI
 
[157]
2010 | Journal Article | LibreCat-ID: 13842
Sanna, Simone, et al. “Ab Initio Investigation of the LiNbO3(0001) Surface.” Physica Status Solidi (C), vol. 7, no. 2, 2010, pp. 145–48, doi:10.1002/pssc.200982456.
LibreCat | DOI
 
[156]
2010 | Journal Article | LibreCat-ID: 13843
Wippermann, S., et al. “Dissociative and Molecular Adsorption of Water Onα-Al2O3(0001).” Physica Status Solidi (C), vol. 7, no. 2, 2010, pp. 137–40, doi:10.1002/pssc.200982423.
LibreCat | DOI
 
[155]
2009 | Journal Article | LibreCat-ID: 13576
Blankenburg, S., et al. “The Physics of Highly Ordered Molecular Rows.” Physica Status Solidi (C), 2009, pp. 153–56, doi:10.1002/pssc.200982459.
LibreCat | DOI
 
[154]
2009 | Journal Article | LibreCat-ID: 13577
Blankenburg, S., et al. “The Physics of Highly Ordered Molecular Rows.” Physica Status Solidi (C), vol. 7, no. 2, 2009, pp. 153–56, doi:10.1002/pssc.200982459.
LibreCat | DOI
 
[153]
2009 | Journal Article | LibreCat-ID: 13578
Sanna, Simone, et al. “Ab Initioinvestigation of the LiNbO3(0001) Surface.” Physica Status Solidi (C), 2009, pp. 145–48, doi:10.1002/pssc.200982456.
LibreCat | DOI
 
[152]
2009 | Journal Article | LibreCat-ID: 13579
Sanna, Simone, et al. “Ab Initioinvestigation of the LiNbO3(0001) Surface.” Physica Status Solidi (C), vol. 7, no. 2, 2009, pp. 145–48, doi:10.1002/pssc.200982456.
LibreCat | DOI
 
[151]
2009 | Journal Article | LibreCat-ID: 13580
Wippermann, S., et al. “Dissociative and Molecular Adsorption of Water Onα-Al2O3(0001).” Physica Status Solidi (C), vol. 7, no. 2, 2009, pp. 137–40, doi:10.1002/pssc.200982423.
LibreCat | DOI
 
[150]
2009 | Journal Article | LibreCat-ID: 13583
Scholle, A., et al. “Vacancy Clusters Created via Room Temperature Irradiation in 6H-SiC.” Physica B: Condensed Matter, vol. 404, 2009, pp. 4742–44, doi:10.1016/j.physb.2009.08.123.
LibreCat | DOI
 
[149]
2009 | Journal Article | LibreCat-ID: 13655
Thissen, P., et al. “Water Adsorption on the α-Al2O3(0001) Surface.” Physical Review B, vol. 80, no. 24, 2009, doi:10.1103/physrevb.80.245403.
LibreCat | DOI
 
[148]
2009 | Journal Article | LibreCat-ID: 13657
Sanna, Simone, et al. “Rare-Earth Defect Pairs in GaN: LDA+U Calculations.” Physical Review B, vol. 80, no. 10, 2009, doi:10.1103/physrevb.80.104120.
LibreCat | DOI
 
[147]
2009 | Journal Article | LibreCat-ID: 13658
Passmann, Regina, et al. “Adsorption Structure of Cyclopentene on InP(001)(2×4).” Physical Review B, vol. 80, no. 12, 2009, doi:10.1103/physrevb.80.125303.
LibreCat | DOI
 
[146]
2009 | Journal Article | LibreCat-ID: 13659
Blankenburg, S., et al. “Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures.” The Journal of Physical Chemistry C, vol. 113, 2009, pp. 12653–57, doi:10.1021/jp902337p.
LibreCat | DOI
 
[145]
2009 | Journal Article | LibreCat-ID: 13660
Chandola, S., et al. “Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response.” Physical Review Letters, vol. 102, no. 22, 2009, doi:10.1103/physrevlett.102.226805.
LibreCat | DOI
 
[144]
2009 | Journal Article | LibreCat-ID: 13661
Landmann, M., et al. “Chainlike Au−O Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles.” The Journal of Physical Chemistry C, vol. 113, 2009, pp. 5690–99, doi: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, vol. 21, 185001, 2009, doi:10.1088/0953-8984/21/18/185001.
LibreCat | DOI
 
[142]
2009 | Journal Article | LibreCat-ID: 13664
Lange, B., et al. “Water Adsorption on Hydrogenated Si(111) Surfaces.” Surface Science, vol. 603, 2009, pp. 60–64, doi:10.1016/j.susc.2008.10.030.
LibreCat | DOI
 
[141]
2009 | Journal Article | LibreCat-ID: 13665
Landmann, M., et al. “First-Principles Calculations of Clean Au(110) Surfaces and Chemisorption of Atomic Oxygen.” Physical Review B, vol. 79, no. 4, 2009, doi:10.1103/physrevb.79.045412.
LibreCat | DOI
 
[140]
2009 | Journal Article | LibreCat-ID: 13844
Savchenko, D. V., et al. “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC.” Materials Science Forum, vol. 615–617, 2009, pp. 343–46, doi: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, vol. 603, 2008, pp. 247–50, doi: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, vol. 78, no. 23, 2008, doi: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, vol. 112, 2008, pp. 11490–94, doi:10.1021/jp8037297.
LibreCat | DOI
 
[136]
2008 | Journal Article | LibreCat-ID: 13669
Rauls, E., et al. “Atomic Structure and Energetics of Thec-GaN(001) Surface.” Physical Review B, vol. 78, no. 11, 2008, doi:10.1103/physrevb.78.113302.
LibreCat | DOI
 
[135]
2008 | Journal Article | LibreCat-ID: 13670
Rauls, E., et al. “DFT Calculations of Adenine Adsorption on Coin Metal (110) Surfaces.” Surface Science, vol. 602, 2008, pp. 2170–74, doi:10.1016/j.susc.2008.04.029.
LibreCat | DOI
 
[134]
2008 | Journal Article | LibreCat-ID: 13671
Hermann, A., et al. “Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects.” Physical Review Letters, vol. 100, no. 20, 2008, doi:10.1103/physrevlett.100.207403.
LibreCat | DOI
 
[133]
2008 | Journal Article | LibreCat-ID: 13672
Hermann, A., et al. “Theoretical Study of the Localization of Excess Electrons at the Surface of Ice.” Journal of Physics: Condensed Matter, vol. 20, 225003, 2008, doi:10.1088/0953-8984/20/22/225003.
LibreCat | DOI
 
[132]
2008 | Journal Article | LibreCat-ID: 13673
Rakel, Munise, et al. “GaN and InN Conduction-Band States Studied by Ellipsometry.” Physical Review B, vol. 77, no. 11, 2008, doi:10.1103/physrevb.77.115120.
LibreCat | DOI
 
[131]
2008 | Journal Article | LibreCat-ID: 13674
Wippermann, S., et al. “Adatom-Induced Conductance Modification of In Nanowires: Potential-Well Scattering and Structural Effects.” Physical Review Letters, vol. 100, no. 10, 2008, doi: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, vol. 602, 2008, pp. 1207–11, doi:10.1016/j.susc.2008.01.024.
LibreCat | DOI
 
[129]
2008 | Journal Article | LibreCat-ID: 13676
Schmidt, Wolf Gero, et al. “LiNbO3ground- and Excited-State Properties from First-Principles Calculations.” Physical Review B, vol. 77, 2008, doi: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, vol. 76, no. 19, 2007, doi: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, vol. 99, no. 19, 2007, doi: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, vol. 18, 424030, 2007, doi:10.1088/0957-4484/18/42/424030.
LibreCat | DOI
 
[125]
2007 | Journal Article | LibreCat-ID: 13681
Wippermann, S., et al. “Quantum Conductance of In Nanowires on Si(111) from First Principles Calculations.” Surface Science, 2007, pp. 4045–47, doi:10.1016/j.susc.2007.04.053.
LibreCat | DOI
 
[124]
2007 | Journal Article | LibreCat-ID: 13682
Bernholc, J., et al. “Atomic Scale Design of Nanostructures.” Molecular Physics, 2007, pp. 147–56, doi:10.1080/00268970701189186.
LibreCat | DOI
 
[123]
2007 | Journal Article | LibreCat-ID: 13683
Stekolnikov, A. A., et al. “Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance.” Physical Review Letters, vol. 98, no. 2, 2007, doi:10.1103/physrevlett.98.026105.
LibreCat | DOI
 
[122]
2006 | Journal Article | LibreCat-ID: 13684
Letzig, T., et al. “Experimental and Theoretical Evidence for a Hydrogen Stabilizedc(2×2)Reconstruction of the P-Rich InP(001) Surface.” Physical Review B, vol. 74, no. 24, 2006, doi:10.1103/physrevb.74.245307.
LibreCat | DOI
 
[121]
2006 | Journal Article | LibreCat-ID: 13685
Preuss, M., et al. “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, vol. 74, no. 23, 2006, doi:10.1103/physrevb.74.235406.
LibreCat | DOI
 
[120]
2006 | Journal Article | LibreCat-ID: 13686
Schmidt, Wolf Gero, et al. “Organic Molecule Adsorption on Solid Surfaces: Chemical Bonding, Mutual Polarisation and Dispersion Interaction.” Applied Physics A, vol. 85, 2006, pp. 387–97, doi: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, vol. 74, no. 15, 2006, doi:10.1103/physrevb.74.155419.
LibreCat | DOI
 
[118]
2006 | Journal Article | LibreCat-ID: 13689
Preuss, M., et al. “Structure, Energetics, and Vibrational Spectra of Perylene Adsorbed on Si(001): First-Principles Calculations Compared with STM and HREELS.” Physical Review B, vol. 74, no. 11, 2006, doi:10.1103/physrevb.74.115402.
LibreCat | DOI
 
[117]
2006 | Journal Article | LibreCat-ID: 13690
Thierfelder, C., et al. “Strongly Bonded Water Monomers on the Ice Ih Basal Plane: Density-Functional Calculations.” Physical Review B, vol. 74, no. 4, 2006, doi:10.1103/physrevb.74.045422.
LibreCat | DOI
 
[116]
2006 | Journal Article | LibreCat-ID: 13691
Biering, S., et al. “Adsorption of Water on Chlorine-Terminated Si(111) from First Principles: Substrate-Induced Ordering versus Intermolecular Interactions.” Physical Review B, vol. 73, no. 23, 2006, doi:10.1103/physrevb.73.235429.
LibreCat | DOI
 
[115]
2006 | Journal Article | LibreCat-ID: 13692
Schmidt, Wolf Gero, et al. “Si(001) Surface Optical Anisotropies Induced by π-Conjugated Overlayers and Oxidation.” Current Applied Physics, vol. 6, 2006, pp. 525–30, doi: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, vol. 6, 2006, pp. 331–33, doi:10.1016/j.cap.2005.11.012.
LibreCat | DOI
 
[113]
2006 | Journal Article | LibreCat-ID: 13694
Seino, K., et al. “Ga-RichGaAs(001)Surface Fromab Initiocalculations: Atomic Structure of the(4×6)and(6×6)Reconstructions.” Physical Review B, vol. 73, no. 3, 2006, doi:10.1103/physrevb.73.035317.
LibreCat | DOI
 
[112]
2006 | Journal Article | LibreCat-ID: 13695
Hahn, P. H., et al. “Molecular Electronic Excitations Calculated from a Solid-State Approach: Methodology and Numerics.” Physical Review B, vol. 72, no. 24, 2006, doi:10.1103/physrevb.72.245425.
LibreCat | DOI
 
[111]
2006 | Journal Article | LibreCat-ID: 13845
Ortmann, F., et al. “Semiempirical van Der Waals Correction to the Density Functional Description of Solids and Molecular Structures.” Physical Review B, vol. 73, no. 20, 2006, doi:10.1103/physrevb.73.205101.
LibreCat | DOI
 
[110]
2005 | Journal Article | LibreCat-ID: 13696
Bechstedt, F., et al. “Quasiparticle Bands and Optical Spectra of Highly Ionic Crystals: AlN and NaCl.” Physical Review B, vol. 72, no. 24, 2005, doi:10.1103/physrevb.72.245114.
LibreCat | DOI
 
[109]
2005 | Journal Article | LibreCat-ID: 13697
Ortmann, F., et al. “Attracted by Long-Range Electron Correlation: Adenine on Graphite.” Physical Review Letters, vol. 95, no. 18, 2005, doi: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), vol. 242, no. 13, 2005, pp. 2751–64, doi:10.1002/pssb.200541112.
LibreCat | DOI
 
[107]
2005 | Journal Article | LibreCat-ID: 13699
Hahn, P. H., et al. “Quasiparticle and Excitonic Effects in the Optical Spectra of Diamond, SiC, Si, GaP, GaAs, InP, and AlN.” Physica Status Solidi (B), vol. 242, no. 13, 2005, pp. 2720–28, doi:10.1002/pssb.200541128.
LibreCat | DOI
 
[106]
2005 | Journal Article | LibreCat-ID: 13700
Esser, N., et al. “VUV-Ellipsometry on GaN: Probing Conduction Band Properties by Core Level Excitations.” Physica Status Solidi (B), vol. 242, no. 13, 2005, pp. 2601–09, doi:10.1002/pssb.200541315.
LibreCat | DOI
 
[105]
2005 | Journal Article | LibreCat-ID: 13701
Fuchs, F., et al. “Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations.” The Journal of Physical Chemistry B, vol. 109, 2005, pp. 17649–53, doi:10.1021/jp0501087.
LibreCat | DOI
 
[104]
2005 | Journal Article | LibreCat-ID: 13702
Fuchs, F., et al. “Understanding the Optical Anisotropy of Oxidized Si(001) Surfaces.” Physical Review B, vol. 72, no. 7, 2005, doi:10.1103/physrevb.72.075353.
LibreCat | DOI
 
[103]
2005 | Journal Article | LibreCat-ID: 13703
Preuss, M., et al. “Coulombic Amino Group-Metal Bonding: Adsorption of Adenine on Cu(110).” Physical Review Letters, vol. 94, 2005, doi: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, pp. 191–96, doi:10.1016/j.susc.2005.04.029.
LibreCat | DOI
 
[101]
2005 | Journal Article | LibreCat-ID: 13705
Leitsmann, R., et al. “Second-Harmonic Polarizability Including Electron-Hole Attraction from Band-Structure Theory.” Physical Review B, vol. 71, 2005, doi:10.1103/physrevb.71.195209.
LibreCat | DOI
 
[100]
2005 | Journal Article | LibreCat-ID: 13706
Hermann, A., et al. “Optical Response Ofπ-Conjugated Molecular Monolayer Adsorbed on the Semiconductor Si(001) Surface: A First-Principles Study.” Physical Review B, vol. 71, 2005, doi:10.1103/physrevb.71.153311.
LibreCat | DOI
 
[99]
2005 | Journal Article | LibreCat-ID: 13707
Hermann, Andreas, et al. “Phenanthrenequinone Adsorbed on Si(001):  Geometries, Electronic Properties, and Optical Response.” The Journal of Physical Chemistry B, vol. 109, 2005, pp. 7928–33, doi:10.1021/jp0500182.
LibreCat | DOI
 
[98]
2005 | Journal Article | LibreCat-ID: 13709
Hahn, P. H., et al. “Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding.” Physical Review Letters, vol. 94, 2005, p. 037404, doi:10.1103/physrevlett.94.037404.
LibreCat | DOI
 
[97]
2005 | Journal Article | LibreCat-ID: 13846
Hahn, P. H., et al. “Molecular Electronic Excitations Calculated from a Solid-State Approach: Methodology and Numerics.” Physical Review B, vol. 72, no. 24, 2005, doi:10.1103/physrevb.72.245425.
LibreCat | DOI
 
[96]
2004 | Journal Article | LibreCat-ID: 13710
Ohtake, Akihiro, et al. “Ga-Rich Limit of Surface Reconstructions on GaAs(001): Atomic Structure of the(4×6)Phase.” Physical Review Letters, vol. 93, 2004, p. 266101, doi: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, vol. 571, no. 157, 2004, pp. 157–60, doi:10.1016/j.susc.2004.08.012.
LibreCat | DOI
 
[94]
2004 | Journal Article | LibreCat-ID: 13712
Schmidt, Wolf Gero, et al. “Oxidation- and Organic-Molecule-Induced Changes of the Si Surface Optical Anisotropy:Ab Initiopredictions.” Journal of Physics: Condensed Matter, vol. 16, 2004, pp. S4323–34, doi:10.1088/0953-8984/16/39/007.
LibreCat | DOI
 
[93]
2004 | Journal Article | LibreCat-ID: 13713
Palummo, M., et al. “The Bethe–Salpeter Equation: A First-Principles Approach for Calculating Surface Optical Spectra.” Journal of Physics: Condensed Matter, vol. 16, 2004, pp. S4313–22, doi:10.1088/0953-8984/16/39/006.
LibreCat | DOI
 
[92]
2004 | Journal Article | LibreCat-ID: 13715
Preuss, M., et al. “Methylchloride Adsorbed on Si(001): An Ab Initio Study.” Applied Surface Science, vol. 234, 2004, pp. 155–61, doi:10.1016/j.apsusc.2004.05.041.
LibreCat | DOI
 
[91]
2004 | Journal Article | LibreCat-ID: 13716
Fleischer, K., et al. “Atomic Indium Nanowires on Si(111): The (4 × 1)–(8 × 2) Phase Transition Studied with Reflectance Anisotropy Spectroscopy.” Applied Surface Science, vol. 234, 2004, pp. 302–06, doi:10.1016/j.apsusc.2004.05.114.
LibreCat | DOI
 
[90]
2004 | Journal Article | LibreCat-ID: 13717
Seino, K., et al. “Energetics of Si(001) Surfaces Exposed to Electric Fields and Charge Injection.” Physical Review Letters, vol. 93, no. 3, 2004, doi:10.1103/physrevlett.93.036101.
LibreCat | DOI
 
[89]
2004 | Journal Article | LibreCat-ID: 13718
Preuss, M., et al. “Methyl Chloride Adsorption on Si(001)−Electronic Structure.” The Journal of Physical Chemistry B, vol. 108, 2004, pp. 7809–13, doi:10.1021/jp049661z.
LibreCat | DOI
 
[88]
2004 | Journal Article | LibreCat-ID: 13719
Seino, K., et al. “Organic Modification of Surface Electronic Properties: A First-Principles Study of Uracil on Si(001).” Physical Review B, vol. 69, 2004, p. 245309, doi:10.1103/physrevb.69.245309.
LibreCat | DOI
 
[87]
2004 | Journal Article | LibreCat-ID: 13720
Schmidt, Wolf Gero, et al. “Calculation of Surface Optical Properties: From Qualitative Understanding to Quantitative Predictions.” Thin Solid Films, vol. 455–456, 2004, pp. 764–71, doi: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, vol. 548, 2004, pp. 183–86, doi:10.1016/j.susc.2003.11.002.
LibreCat | DOI
 
[85]
2004 | Journal Article | LibreCat-ID: 13722
Preuss, M., et al. “Ground- and Excited-State Properties of DNA Base Molecules from Plane-Wave Calculations Using Ultrasoft Pseudopotentials.” Journal of Computational Chemistry, vol. 25, no. 1, 2004, pp. 112–22, doi:10.1002/jcc.10372.
LibreCat | DOI
 
[84]
2004 | Journal Article | LibreCat-ID: 4272
Zeiser, Andreas, et al. “Dynamics of the Phonon-Induced Electron Transfer between Semiconductor Bulk and Surface States.” Physica Status Solidi (b), vol. 241, no. 12, Wiley, 2004, pp. R60–62, doi:10.1002/pssb.200409060.
LibreCat | Files available | DOI
 
[83]
2003 | Journal Article | LibreCat-ID: 13723
Bechstedt, F., et al. “Many-Body and Overlayer Effects on Surface Optical Properties.” Physica Status Solidi (B), vol. 240, no. 3, 2003, pp. 469–79, doi:10.1002/pssb.200303827.
LibreCat | DOI
 
[82]
2003 | Journal Article | LibreCat-ID: 13724
Pristovsek, M., et al. “Gallium-Rich Reconstructions on GaAs(001).” Physica Status Solidi (B), vol. 240, no. 1, 2003, pp. 91–98, doi:10.1002/pssb.200301885.
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[81]
2003 | Journal Article | LibreCat-ID: 13725
Lu, Wenchang, et al. “Cycloaddition Reaction versus Dimer Cleavage at TheSi(001):C5H8interface.” Physical Review B, vol. 68, 2003, p. 115327, doi:10.1103/physrevb.68.115327.
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[80]
2003 | Journal Article | LibreCat-ID: 13726
Castillo, C., et al. “Layer-by-Layer Analysis of Surface Reflectance Anisotropy in Semiconductors.” Physical Review B, vol. 68, 2003, p. 041310(R), doi:10.1103/physrevb.68.041310.
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[79]
2003 | Journal Article | LibreCat-ID: 13727
Wang, Shuchun, et al. “Nanowire-Induced Optical Anisotropy of the Si(111)-In Surface.” Physical Review B, vol. 68, 2003, p. 035329, doi:10.1103/physrevb.68.035329.
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[78]
2003 | Journal Article | LibreCat-ID: 13728
Hahn, P. H., et al. “P-RichGaP(001)(2×1)/(2×2)Surface:  A Hydrogen-Adsorbate Structure Determined from First-Principles Calculations.” Physical Review B, vol. 68, 2003, p. 033311, doi:10.1103/physrevb.68.033311.
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[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, vol. 10, no. 2–3, 2003, pp. 221–26, doi:10.1142/s0218625x03004901.
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[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, vol. 10, no. 2–3, 2003, pp. 163–67, doi:10.1142/s0218625x03004913.
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[75]
2003 | Journal Article | LibreCat-ID: 13731
Seino, K., et al. “Chemisorption of Pyrrole (C4H4NH) on Si(001) Calculated from First-Principles.” Surface Science, vol. 532–535, 2003, pp. 988–92, doi:10.1016/s0039-6028(03)00159-6.
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[74]
2003 | Journal Article | LibreCat-ID: 13732
Seino, K., et al. “Uracil Adsorbed on Si(001):  Structure and Energetics.” The Journal of Physical Chemistry B, vol. 107, 2003, pp. 5031–35, doi:10.1021/jp0342531.
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[73]
2003 | Journal Article | LibreCat-ID: 13733
Schmidt, Wolf Gero, et al. “InP(001)-(2×1) Surface: A Hydrogen Stabilized Structure.” Physical Review Letters, vol. 90, no. 12, 2003, p. 126101, doi:10.1103/physrevlett.90.126101.
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[72]
2003 | Journal Article | LibreCat-ID: 13734
Schmidt, Wolf Gero, et al. “EfficientO(N2)Method to Solve the Bethe-Salpeter Equation.” Physical Review B, vol. 67, 2003, p. 085307, doi:10.1103/physrevb.67.085307.
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[71]
2003 | Journal Article | LibreCat-ID: 13735
Seino, K., et al. “Chemisorption of Pyrrole and Polypyrrole on Si(001).” Physical Review B, vol. 66, 2003, p. 235323, doi:10.1103/physrevb.66.235323.
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[70]
2002 | Journal Article | LibreCat-ID: 13736
Schmidt, Wolf Gero, et al. “Interplay of Surface Reconstruction and Surface Electric Fields in the Optical Anisotropy of GaAs(001).” Physical Review B, vol. 66, 2002, p. 0855334, doi:10.1103/physrevb.66.085334.
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[69]
2002 | Journal Article | LibreCat-ID: 13737
Seino, K., et al. “Structure and Energetics of Ga-Rich GaAs() Surfaces.” Surface Science, vol. 507–510, 2002, pp. 406–10, doi:10.1016/s0039-6028(02)01278-5.
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[68]
2002 | Journal Article | LibreCat-ID: 13738
Schmidt, Wolf Gero, et al. “GaAs(001) Surface Reconstructions: Geometries, Chemical Bonding and Optical Properties.” Applied Surface Science, vol. 190, 2002, pp. 264–68, doi:10.1016/s0169-4332(01)00862-5.
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[67]
2002 | Journal Article | LibreCat-ID: 13739
Schmidt, Wolf Gero. “III-V Compound Semiconductor (001) Surfaces.” Applied Physics A: Materials Science & Processing, vol. 75, 2002, pp. 89–99, doi:10.1007/s003390101058.
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[66]
2002 | Journal Article | LibreCat-ID: 13740
Hahn, P. H., et al. “Bulk Excitonic Effects in Surface Optical Spectra.” Physical Review Letters, vol. 88, no. 1, 2002, doi:10.1103/physrevlett.88.016402.
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[65]
2002 | Journal Article | LibreCat-ID: 13741
Schmidt, Wolf Gero, et al. “GaAs(001): Surface Structure and Optical Properties.” Physica Status Solidi (A), vol. 188, no. 4, 2002, pp. 1401–09, doi:10.1002/1521-396x(200112)188:4<1401::aid-pssa1401>3.0.co;2-1.
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[64]
2002 | Journal Article | LibreCat-ID: 13742
Bechstedt, F., et al. “Towards a Complete Many-Body Description: Optical Response of Real Surfaces.” Physica Status Solidi (A), vol. 188, no. 4, 2002, pp. 1383–92, doi:10.1002/1521-396x(200112)188:4<1383::aid-pssa1383>3.0.co;2-g.
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[63]
2002 | Journal Article | LibreCat-ID: 13745
Onida, G., et al. “Theory for Modeling the Optical Properties of Surfaces.” Physica Status Solidi (A), vol. 188, no. 4, 2002, pp. 1233–42, doi:10.1002/1521-396x(200112)188:4<1233::aid-pssa1233>3.0.co;2-w.
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[62]
2002 | Journal Article | LibreCat-ID: 13749
Paget, D., et al. “X-Ray Diffraction Analysis of the Gallium-Rich Surface of GaAs(001).” Physical Review B, vol. 64, 2002, p. 161305(R), doi:10.1103/physrevb.64.161305.
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[61]
2002 | Journal Article | LibreCat-ID: 13750
Pulci, O., et al. “First-Principles Study of InP and GaP(001) Surfaces.” Computational Materials Science, 2002, pp. 32–37, doi:10.1016/s0927-0256(01)00161-6.
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[60]
2002 | Journal Article | LibreCat-ID: 13754
Schmidt, Wolf Gero, et al. “Terrace and Step Contributions to the Optical Anisotropy of Si(001) Surfaces.” Physical Review B, vol. 63, 2002, p. 045322, doi:10.1103/physrevb.63.045322.
LibreCat | DOI
 
[59]
2002 | Journal Article | LibreCat-ID: 13755
Lu, Wenchang, et al. “Optical Anisotropy of TheSiC(001)-(3×2)Surface: Evidence for the Two-Adlayer Asymmetric-Dimer Model.” Physical Review Letters, vol. 85, no. 20, 2002, pp. 4381–84, doi:10.1103/physrevlett.85.4381.
LibreCat | DOI
 
[58]
2001 | Journal Article | LibreCat-ID: 13751
Esser, N., et al. “Atomic Structure and Optical Anisotropy of III–V(001) Surfaces.” Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, vol. 19, no. 5, 1756, 2001, doi:10.1116/1.1394730.
LibreCat | DOI
 
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