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

381 Publications

Mark all

[381]
2025 | Journal Article | LibreCat-ID: 60565
A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Microscopic origin of gray tracks in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>,” Physical Review B, vol. 111, no. 10, Art. no. 104103, 2025, doi: 10.1103/physrevb.111.104103.
LibreCat | DOI
 
[380]
2025 | Journal Article | LibreCat-ID: 60566 | OA
A. Bocchini et al., “Mg dopants in lithium niobate (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LiNbO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>, LN): Defect models and impact on domain inversion,” Physical Review Materials, vol. 9, no. 7, Art. no. 074402, 2025, doi: 10.1103/5wz1-bjyr.
LibreCat | Files available | DOI | Download (ext.)
 
[379]
2025 | Journal Article | LibreCat-ID: 60580
M. A. Zare Pour et al., “Exploring Electronic States and Ultrafast Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction,” Advanced Functional Materials, 2025, doi: 10.1002/adfm.202423702.
LibreCat | DOI
 
[378]
2025 | Journal Article | LibreCat-ID: 58642
V. Devaraj et al., “Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror,” Nanoscale Horizons, vol. 10, pp. 537–548, 2025, doi: 10.1039/d4nh00546e.
LibreCat | DOI
 
[377]
2025 | Journal Article | LibreCat-ID: 61351
J. Diederich et al., “Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface,” Advanced Materials Interfaces, vol. 12, no. 16, Art. no. e00463, 2025, doi: 10.1002/admi.202500463.
LibreCat | DOI
 
[376]
2025 | Journal Article | LibreCat-ID: 61356
T. Biktagirov, U. Gerstmann, and W. G. Schmidt, “Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters,” Nanoscale, vol. 17, no. 11, pp. 6884–6891, 2025, doi: 10.1039/d4nr03904a.
LibreCat | DOI
 
[375]
2025 | Journal Article | LibreCat-ID: 60568 | OA
A. Bocchini, S. Kollmann, U. Gerstmann, W. G. Schmidt, and G. Grundmeier, “Phosphonic acid adsorption on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si23.svg" display="inline" id="d1e564"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si24.svg" display="inline" id="d1e569"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si25.svg" display="inline" id="d1e577"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> surfaces,” Surface Science, vol. 760, Art. no. 122776, 2025, doi: 10.1016/j.susc.2025.122776.
LibreCat | DOI | Download (ext.)
 
[374]
2025 | Journal Article | LibreCat-ID: 61353
K. L. Franzke, W. G. Schmidt, and U. Gerstmann, “Finite-size and relativistic effects onto hyperfine interaction of muonic hydrogen,” Journal of Physics: Conference Series, vol. 3027, no. 1, Art. no. 012001, 2025, doi: 10.1088/1742-6596/3027/1/012001.
LibreCat | DOI
 
[373]
2025 | Conference Paper | LibreCat-ID: 61352
V. Devaraj et al., “Dynamic and Reversible Plasmonic Nanogaps From Isolated Dimer Nanoparticles via Self-Assembly,” 2025, doi: 10.1109/cleo/europe-eqec65582.2025.11109762.
LibreCat | DOI
 
[372]
2025 | Journal Article | LibreCat-ID: 62926
A. Patra et al., “Quantifying Spin Defect Density in hBN via Raman and Photoluminescence Analysis,” Advanced Functional Materials, Art. no. e17851, 2025, doi: 10.1002/adfm.202517851.
LibreCat | DOI
 
[371]
2024 | Journal Article | LibreCat-ID: 61357
M. Krenz, S. Sanna, U. Gerstmann, and W. G. Schmidt, “Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells,” The Journal of Physical Chemistry C, vol. 128, no. 41, pp. 17774–17778, 2024, doi: 10.1021/acs.jpcc.4c05446.
LibreCat | DOI
 
[370]
2024 | Journal Article | LibreCat-ID: 61359
J. Diederich et al., “Ultrafast Electron Dynamics at the P‐rich Indium Phosphide/TiO2 Interface,” Advanced Functional Materials, vol. 34, no. 49, Art. no. 2409455, 2024, doi: 10.1002/adfm.202409455.
LibreCat | DOI
 
[369]
2024 | Journal Article | LibreCat-ID: 60581
I. A. Ruiz Alvarado, C. Dreßler, and W. G. Schmidt, “Band alignment at InP/TiO2 interfaces from density-functional theory,” Journal of Physics: Condensed Matter, vol. 37, no. 7, Art. no. 075001, 2024, doi: 10.1088/1361-648x/ad9725.
LibreCat | DOI
 
[368]
2024 | Journal Article | LibreCat-ID: 54867
T. Hannappel 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, 2024, doi: 10.1002/solr.202301047.
LibreCat | DOI
 
[367]
2024 | Journal Article | LibreCat-ID: 54868
M. Groll 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, 2024, doi: 10.1002/smll.202311635.
LibreCat | DOI
 
[366]
2024 | Journal Article | LibreCat-ID: 60582
J. Diederich et al., “Ultrafast Electron Dynamics at the P‐rich Indium Phosphide/TiO2 Interface,” Advanced Functional Materials, vol. 34, no. 49, 2024, doi: 10.1002/adfm.202409455.
LibreCat | DOI
 
[365]
2024 | Journal Article | LibreCat-ID: 54856
K. Franzke, W. G. Schmidt, and U. Gerstmann, “Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures,” Journal of Physics: Conference Series, vol. 2701, no. 1, Art. no. 012094, 2024, doi: 10.1088/1742-6596/2701/1/012094.
LibreCat | DOI
 
[364]
2024 | Journal Article | LibreCat-ID: 54866
J. Diederich 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, pp. 8949–8960, 2024, doi: 10.1021/jacs.3c12487.
LibreCat | DOI
 
[363]
2024 | Journal Article | LibreCat-ID: 54855
R. Sciotto, I. A. Ruiz Alvarado, and W. G. Schmidt, “Substrate Doping and Defect Influence on P-Rich InP(001):H Surface Properties,” Surfaces, vol. 7, no. 1, pp. 79–87, 2024, doi: 10.3390/surfaces7010006.
LibreCat | DOI
 
[362]
2024 | Journal Article | LibreCat-ID: 54869
H. Pfnür et al., “Atomic wires on substrates: Physics between one and two dimensions,” Surface Science Reports, vol. 79, no. 2, Art. no. 100629, 2024, doi: 10.1016/j.surfrep.2024.100629.
LibreCat | DOI
 
[361]
2024 | Journal Article | LibreCat-ID: 54865
M. Krenz, U. Gerstmann, and W. G. Schmidt, “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface,” Physical Review Letters, vol. 132, no. 7, Art. no. 076201, 2024, doi: 10.1103/physrevlett.132.076201.
LibreCat | DOI
 
[360]
2023 | Journal Article | LibreCat-ID: 47997 | OA
S. Neufeld et al., “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family,” Crystals, vol. 13, no. 10, Art. no. 1423, 2023, doi: 10.3390/cryst13101423.
LibreCat | DOI | Download (ext.)
 
[359]
2023 | Journal Article | LibreCat-ID: 49634
I. A. Ruiz Alvarado, M. A. Zare Pour, T. Hannappel, and W. G. Schmidt, “Structural fingerprints in the reflectance anisotropy of AlInP(001),” Physical Review B, vol. 108, no. 4, Art. no. 045410, 2023, doi: 10.1103/physrevb.108.045410.
LibreCat | DOI
 
[358]
2023 | Journal Article | LibreCat-ID: 54852
S. Neufeld et al., “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family,” Crystals, vol. 13, no. 10, Art. no. 1423, 2023, doi: 10.3390/cryst13101423.
LibreCat | DOI
 
[357]
2023 | Journal Article | LibreCat-ID: 54854
A. Bocchini, Y. Xie, W. G. Schmidt, and U. Gerstmann, “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles,” Crystals, vol. 14, no. 1, Art. no. 5, 2023, doi: 10.3390/cryst14010005.
LibreCat | DOI
 
[356]
2023 | Journal Article | LibreCat-ID: 54853
F. F. Murzakhanov 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, 2023, doi: 10.1063/5.0170099.
LibreCat | DOI
 
[355]
2023 | Journal Article | LibreCat-ID: 54851
M. Rosenthal, T. Biktagirov, W. G. Schmidt, and R. Wilhelm, “Synthesis of new graphene oxide/TiO2 and TiO2/SiO2 nanocomposites and their evaluation as photocatalysts,” Catalysis Science &amp; Technology, vol. 13, no. 15, pp. 4367–4377, 2023, doi: 10.1039/d3cy00461a.
LibreCat | DOI
 
[354]
2023 | Journal Article | LibreCat-ID: 54850
L. Meier and W. G. 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, pp. 1973–1980, 2023, doi: 10.1021/acs.jpcc.2c07316.
LibreCat | DOI
 
[353]
2023 | Journal Article | LibreCat-ID: 43827 | OA
A. Meier, S. Badalov, T. Biktagirov, W. G. Schmidt, and R. Wilhelm, “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation,” Chemistry – A European Journal, vol. 29, no. 22, p. e202203541, 2023, doi: 10.1002/chem.202203541.
LibreCat | Files available | DOI | Download (ext.)
 
[352]
2023 | Journal Article | LibreCat-ID: 45764 | OA
S. Badalov, A. Bocchini, R. Wilhelm, A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT,” Materials Research Express, doi: 10.1088/2053-1591/ace0fa.
LibreCat | Files available | DOI | Download (ext.)
 
[351]
2023 | Conference Paper | LibreCat-ID: 61362
C. Eigner et al., “Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance,” 2023, doi: 10.1364/cleo_at.2023.jw2a.57.
LibreCat | DOI
 
[350]
2023 | Book Chapter | LibreCat-ID: 61360
A. Hajduk et al., “(Photo-)electrochemical reactions on semiconductor surfaces, part B: III-V surfaces–atomic and electronic structure,” in Encyclopedia of Solid-Liquid Interfaces, Elsevier, 2023.
LibreCat | DOI
 
[349]
2022 | Journal Article | LibreCat-ID: 54849
A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons,” physica status solidi (b), vol. 260, no. 2, 2022, doi: 10.1002/pssb.202200453.
LibreCat | DOI
 
[348]
2022 | Journal Article | LibreCat-ID: 37711
M. Krenz, U. Gerstmann, and W. G. Schmidt, “Bound polaron formation in lithium niobate from ab initio molecular dynamics,” Applied Physics A, vol. 128, p. 480, 2022, doi: 10.1007/s00339-022-05577-y.
LibreCat | DOI
 
[347]
2022 | Journal Article | LibreCat-ID: 33484 | OA
L. Padberg et al., “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking,” Crystals, vol. 12, p. 1359, 2022, doi: 10.3390/cryst12101359.
LibreCat | DOI | Download (ext.)
 
[346]
2022 | Journal Article | LibreCat-ID: 26627 | OA
S. Neufeld, A. Schindlmayr, and W. G. Schmidt, “Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4,” Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015002, 2022, doi: 10.1088/2515-7639/ac3384.
LibreCat | Files available | DOI | WoS
 
[345]
2022 | Journal Article | LibreCat-ID: 37656
L. J. Glahn et al., “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties,” physica status solidi (b), vol. 259, no. 11, Art. no. 2200308, 2022, doi: 10.1002/pssb.202200308.
LibreCat | DOI
 
[344]
2022 | Journal Article | LibreCat-ID: 37710
I. A. Ruiz Alvarado and W. G. Schmidt, “Water/InP(001) from Density Functional Theory,” ACS Omega, vol. 7, no. 23, pp. 19355–19364, 2022, doi: 10.1021/acsomega.2c00948.
LibreCat | DOI
 
[343]
2022 | Journal Article | LibreCat-ID: 37681
D. C. Moritz et al., “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water,” ACS Applied Materials &amp; Interfaces, vol. 14, no. 41, pp. 47255–47261, 2022, doi: 10.1021/acsami.2c13352.
LibreCat | DOI
 
[342]
2022 | Journal Article | LibreCat-ID: 37714
M. Karmo, I. A. Ruiz Alvarado, W. G. Schmidt, and E. Runge, “Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen,” ACS Omega, vol. 7, no. 6, pp. 5064–5068, 2022, doi: 10.1021/acsomega.1c06019.
LibreCat | DOI
 
[341]
2022 | Journal Article | LibreCat-ID: 33965 | OA
A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, and W. G. Schmidt, “Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory,” Phys. Rev. Materials, vol. 6, p. 105401, 2022, doi: 10.1103/PhysRevMaterials.6.105401.
LibreCat | Files available | DOI | Download (ext.)
 
[340]
2022 | Journal Article | LibreCat-ID: 31254
A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT,” Phys. Rev. B, vol. 105, p. 205118, 2022, doi: 10.1103/PhysRevB.105.205118.
LibreCat | DOI
 
[339]
2022 | Journal Article | LibreCat-ID: 44088 | OA
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate,” Crystals, vol. 12, no. 11, Art. no. 1586, 2022, doi: 10.3390/cryst12111586.
LibreCat | Files available | DOI | WoS
 
[338]
2022 | Journal Article | LibreCat-ID: 37713
F. F. Murzakhanov et al., “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN,” Nano Letters, vol. 22, no. 7, pp. 2718–2724, 2022, doi: 10.1021/acs.nanolett.1c04610.
LibreCat | DOI
 
[337]
2022 | Book Chapter | LibreCat-ID: 30288
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,” in New Trends in Lithium Niobate: From Bulk to Nanocrystals, G. Corradi and L. Kovács, Eds. Basel: MDPI, 2022, pp. 231–248.
LibreCat | DOI
 
[336]
2021 | Journal Article | LibreCat-ID: 21946 | OA
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,” Crystals, vol. 11, p. 542, 2021, doi: 10.3390/cryst11050542.
LibreCat | Files available | DOI | WoS
 
[335]
2021 | Journal Article | LibreCat-ID: 22310
S. Neufeld, A. Bocchini, and W. G. Schmidt, “Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory,” Physical Review Materials, 2021, doi: 10.1103/physrevmaterials.5.064407.
LibreCat | DOI
 
[334]
2021 | Journal Article | LibreCat-ID: 22008
J. Plaickner, E. Speiser, C. Braun, W. G. Schmidt, N. Esser, and S. Sanna, “Surface localized phonon modes at the Si(553)-Au nanowire system,” Physical Review B, 2021, doi: 10.1103/physrevb.103.115441.
LibreCat | DOI
 
[333]
2021 | Journal Article | LibreCat-ID: 40244
L. Meier and W. G. Schmidt, “GaInP/AlInP(001) Interfaces from Density Functional Theory,” physica status solidi (b), vol. 259, no. 1, Art. no. 2100462, 2021, doi: 10.1002/pssb.202100462.
LibreCat | DOI
 
[332]
2021 | Journal Article | LibreCat-ID: 22009
I. A. Ruiz Alvarado, M. Karmo, E. Runge, and W. G. Schmidt, “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory,” ACS Omega, pp. 6297–6304, 2021, doi: 10.1021/acsomega.0c06019.
LibreCat | DOI
 
[331]
2021 | Journal Article | LibreCat-ID: 24975
M. Franz et al., “Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon,” Nature Chemistry, pp. 828–835, 2021, doi: 10.1038/s41557-021-00721-2.
LibreCat | DOI
 
[330]
2021 | Journal Article | LibreCat-ID: 23418 | OA
A. L. Kozub, A. Schindlmayr, U. Gerstmann, and W. G. Schmidt, “Polaronic enhancement of second-harmonic generation in lithium niobate,” Physical Review B, vol. 104, p. 174110, 2021, doi: 10.1103/PhysRevB.104.174110.
LibreCat | Files available | DOI | WoS | arXiv
 
[329]
2021 | Journal Article | LibreCat-ID: 40250
M. Jain, U. Gerstmann, W. G. Schmidt, and H. Aldahhak, “Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111),” Journal of Computational Chemistry, vol. 43, no. 6, pp. 413–420, 2021, doi: 10.1002/jcc.26801.
LibreCat | DOI
 
[328]
2021 | Journal Article | LibreCat-ID: 29747
H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W. G. Schmidt, and T. Biktagirov, “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC,” Nano Letters, vol. 21, no. 19, pp. 8119–8125, 2021, doi: 10.1021/acs.nanolett.1c02564.
LibreCat | DOI
 
[327]
2021 | Journal Article | LibreCat-ID: 22010
H. Aldahhak et al., “Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy,” Physical Review B, vol. 103, p. 035303, 2021, doi: 10.1103/physrevb.103.035303.
LibreCat | DOI
 
[326]
2020 | Journal Article | LibreCat-ID: 40233
L. Meier, C. Braun, T. Hannappel, and W. G. Schmidt, “Band Alignment at Ga                          x                        In                          1–              x                        P/Al                          y                        In                          1–              y                        P Alloy Interfaces from Hybrid Density Functional Theory Calculations,” physica status solidi (b), vol. 258, no. 2, Art. no. 2000463, 2020, doi: 10.1002/pssb.202000463.
LibreCat | DOI
 
[325]
2020 | Journal Article | LibreCat-ID: 17067
E. Speiser, N. Esser, B. Halbig, J. Geurts, W. G. Schmidt, and S. Sanna, “Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures,” Surface Science Reports, vol. 75, no. 1, Art. no. 100480, 2020, doi: 10.1016/j.surfrep.2020.100480.
LibreCat | DOI
 
[324]
2020 | Journal Article | LibreCat-ID: 19190 | OA
F. Schmidt 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, Art. no. 043002, 2020, doi: 10.1103/PhysRevResearch.2.043002.
LibreCat | Files available | DOI | WoS
 
[323]
2020 | Journal Article | LibreCat-ID: 17066
H. Aldahhak 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, pp. 6090–6102, 2020, doi: 10.1021/acs.jpcc.9b11116.
LibreCat | DOI
 
[322]
2020 | Journal Article | LibreCat-ID: 17069
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “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
 
[321]
2020 | Journal Article | LibreCat-ID: 19194
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “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
 
[320]
2020 | Journal Article | LibreCat-ID: 19193
J. Niederhausen, R. W. MacQueen, K. Lips, H. Aldahhak, W. G. Schmidt, and U. Gerstmann, “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon,” Langmuir, pp. 9099–9113, 2020, doi: 10.1021/acs.langmuir.0c01154.
LibreCat | DOI
 
[319]
2020 | Journal Article | LibreCat-ID: 19654
M. Krenz, U. Gerstmann, and W. G. Schmidt, “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory,” ACS Omega, pp. 24057–24063, 2020, doi: 10.1021/acsomega.0c03483.
LibreCat | DOI
 
[318]
2020 | Journal Article | LibreCat-ID: 17070
M. Navickas 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, pp. 8513–8521, 2020, doi: 10.1039/d0cp01612h.
LibreCat | DOI
 
[317]
2020 | Journal Article | LibreCat-ID: 19189 | OA
S. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory,” Journal of Computational Chemistry, pp. 1921–1930, 2020, doi: 10.1002/jcc.26363.
LibreCat | Files available | DOI | Download (ext.)
 
[316]
2020 | Journal Article | LibreCat-ID: 20682
A. Bocchini, C. Eigner, C. Silberhorn, W. G. Schmidt, and U. Gerstmann, “Understanding gray track formation in KTP: Ti^3+ centers studied from first principles,” Phys. Rev. Materials, vol. 4, p. 124402, 2020, doi: 10.1103/PhysRevMaterials.4.124402.
LibreCat | DOI
 
[315]
2020 | Journal Article | LibreCat-ID: 29744
M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W. G. Schmidt, and R. Wilhelm, “A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide,” RSC Advances, vol. 10, no. 70, pp. 42930–42937, 2020, doi: 10.1039/d0ra08749a.
LibreCat | DOI
 
[314]
2020 | Journal Article | LibreCat-ID: 17068
C. Braun 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
 
[313]
2019 | Journal Article | LibreCat-ID: 10014 | OA
F. Schmidt et al., “Quasiparticle and excitonic effects in the optical response of KNbO3,” Physical Review Materials, vol. 3, no. 5, Art. no. 054401, 2019, doi: 10.1103/PhysRevMaterials.3.054401.
LibreCat | Files available | DOI | WoS
 
[312]
2019 | Journal Article | LibreCat-ID: 29746
C. W. Nicholson 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, Art. no. 155107, 2019, doi: 10.1103/physrevb.99.155107.
LibreCat | DOI
 
[311]
2019 | Journal Article | LibreCat-ID: 10015
C. Dues, W. G. Schmidt, and S. Sanna, “Water Splitting Reaction at Polar Lithium Niobate Surfaces,” ACS Omega, pp. 3850–3859, 2019, doi: 10.1021/acsomega.8b03271.
LibreCat | DOI
 
[310]
2019 | Journal Article | LibreCat-ID: 13365 | OA
S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,” Journal of Physics: Materials, vol. 2, p. 045003, 2019, doi: 10.1088/2515-7639/ab29ba.
LibreCat | Files available | DOI | WoS
 
[309]
2019 | Journal Article | LibreCat-ID: 13429 | OA
A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium vacancies in KTP calculated from first principles,” Journal of Physics: Condensed Matter, vol. 31, p. 385401, 2019, doi: 10.1088/1361-648x/ab295c.
LibreCat | DOI | Download (ext.)
 
[308]
2018 | Journal Article | LibreCat-ID: 10013
C. W. Nicholson et al., “Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition,” Science, pp. 821–825, 2018.
LibreCat | DOI
 
[307]
2018 | Journal Article | LibreCat-ID: 10016
M. Paszkiewicz 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, pp. 6412–6420, 2018.
LibreCat | DOI
 
[306]
2018 | Journal Article | LibreCat-ID: 10019
H. Aldahhak 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, pp. 6787–6797, 2018.
LibreCat | DOI
 
[305]
2018 | Journal Article | LibreCat-ID: 4769
M. Rüsing 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, 2018, doi: 10.1103/physrevmaterials.2.103801.
LibreCat | DOI
 
[304]
2018 | Journal Article | LibreCat-ID: 10018
C. Schmidt et al., “Signatures of transient Wannier-Stark localization in bulk gallium arsenide,” Nature Communications, vol. 9, Art. no. 2890, 2018, doi: 10.1038/s41467-018-05229-x.
LibreCat | DOI
 
[303]
2018 | Journal Article | LibreCat-ID: 13405
P. Müller et al., “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,” Journal of Computational Chemistry, pp. 712–716, 2018, doi: 10.1002/jcc.25641.
LibreCat | DOI
 
[302]
2018 | Journal Article | LibreCat-ID: 13406
Z. Mamiyev 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
 
[301]
2018 | Journal Article | LibreCat-ID: 13403
T. Biktagirov 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.
LibreCat | DOI
 
[300]
2018 | Journal Article | LibreCat-ID: 13404
C. Braun, U. Gerstmann, and W. G. Schmidt, “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
 
[299]
2018 | Journal Article | LibreCat-ID: 13409
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “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
 
[298]
2018 | Journal Article | LibreCat-ID: 13410 | OA
M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “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, 2018.
LibreCat | Files available | DOI | WoS
 
[297]
2018 | Journal Article | LibreCat-ID: 13407
M. Naumova et al., “Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex,” Physical Chemistry Chemical Physics, pp. 6274–6286, 2018, doi: 10.1039/c7cp04880g.
LibreCat | DOI
 
[296]
2018 | Journal Article | LibreCat-ID: 13408
T. Lichtenstein 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
 
[295]
2018 | Journal Article | LibreCat-ID: 13411
B. Halbig 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
 
[294]
2018 | Journal Article | LibreCat-ID: 13413
K. Seino, S. Sanna, and W. G. Schmidt, “Temperature stabilizes rough Au/Ge(001) surface reconstructions,” Surface Science, vol. 667, pp. 101–104, 2018, doi: 10.1016/j.susc.2017.10.005.
LibreCat | DOI
 
[293]
2018 | Journal Article | LibreCat-ID: 13430
T. Lichtenstein 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
 
[292]
2018 | Journal Article | LibreCat-ID: 17065
N. Esser and W. G. Schmidt, “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution,” physica status solidi (b), no. 256, Art. no. 1800314, 2018, doi: 10.1002/pssb.201800314.
LibreCat | DOI
 
[291]
2017 | Journal Article | LibreCat-ID: 10020
M. Landmann, E. Rauls, and W. G. Schmidt, “Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites,” Physical Review B, 2017.
LibreCat | DOI
 
[290]
2017 | Journal Article | LibreCat-ID: 10023 | OA
F. Schmidt 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, Art. no. 3981317, 2017, doi: 10.1155/2017/3981317.
LibreCat | Files available | DOI | WoS
 
[289]
2017 | Journal Article | LibreCat-ID: 10021 | OA
M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 3, Art. no. 034401, 2017, doi: 10.1103/PhysRevMaterials.1.034401.
LibreCat | Files available | DOI | WoS
 
[288]
2017 | Journal Article | LibreCat-ID: 13424
H. Aldahhak 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, pp. 2192–2200, 2017, doi: 10.1021/acs.jpcc.6b09935.
LibreCat | DOI
 
[287]
2017 | Journal Article | LibreCat-ID: 13423
S. Tebi et al., “On-Surface Site-Selective Cyclization of Corrole Radicals,” ACS Nano, pp. 3383–3391, 2017, doi: 10.1021/acsnano.7b00766.
LibreCat | DOI
 
[286]
2017 | Journal Article | LibreCat-ID: 13426
F. Edler 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
 
[285]
2017 | Journal Article | LibreCat-ID: 13427
D. Nozaki, A. Lücke, and W. G. Schmidt, “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing,” The Journal of Physical Chemistry Letters, pp. 727–732, 2017, doi: 10.1021/acs.jpclett.6b02989.
LibreCat | DOI
 
[284]
2017 | Journal Article | LibreCat-ID: 13425
M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance calculations for hydrogenated Si surfaces,” Physical Review B, vol. 95, no. 12, 2017, doi: 10.1103/physrevb.95.125310.
LibreCat | DOI
 
[283]
2017 | Journal Article | LibreCat-ID: 13416 | OA
M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 5, Art. no. 054406, 2017, doi: 10.1103/PhysRevMaterials.1.054406.
LibreCat | Files available | DOI | WoS
 
[282]
2017 | Journal Article | LibreCat-ID: 13419
T. Frigge et al., “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” Nature, vol. 544, pp. 207–211, 2017, doi: 10.1038/nature21432.
LibreCat | DOI
 
[281]
2017 | Journal Article | LibreCat-ID: 13421
M. Landmann, E. Rauls, and W. G. Schmidt, “Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites,” Physical Review B, vol. 95, no. 15, 2017, doi: 10.1103/physrevb.95.155310.
LibreCat | DOI
 
[280]
2017 | Journal Article | LibreCat-ID: 13415
C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, and W. G. Schmidt, “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.
LibreCat | DOI
 
[279]
2017 | Journal Article | LibreCat-ID: 13422
M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W. G. Schmidt, and S. Herres-Pawlis, “[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus,” Journal of Computational Chemistry, pp. 1752–1761, 2017, doi: 10.1002/jcc.24798.
LibreCat | DOI
 
[278]
2017 | Journal Article | LibreCat-ID: 13417
A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017, doi: 10.1002/jcc.24878.
LibreCat | DOI
 
[277]
2017 | Journal Article | LibreCat-ID: 13414
A. Riefer and W. G. 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.
LibreCat | DOI
 
[276]
2017 | Journal Article | LibreCat-ID: 13420
D. Nozaki and W. G. Schmidt, “Current density analysis of electron transport through molecular wires in open quantum systems,” Journal of Computational Chemistry, vol. 38, pp. 1685–1692, 2017, doi: 10.1002/jcc.24812.
LibreCat | DOI
 
[275]
2017 | Journal Article | LibreCat-ID: 13418
S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,” Journal of Physics: Condensed Matter, Art. no. 413001, 2017, doi: 10.1088/1361-648x/aa818d.
LibreCat | DOI
 
[274]
2017 | Journal Article | LibreCat-ID: 13412
D. D. Konieczna, H. Biller, M. Witte, W. G. Schmidt, A. Neuba, and R. Wilhelm, “New pyridinium based ionic dyes for the hydrogen evolution reaction,” Tetrahedron, pp. 142–149, 2017, doi: 10.1016/j.tet.2017.11.053.
LibreCat | DOI
 
[273]
2017 | Journal Article | LibreCat-ID: 7481
A. Riefer et al., “Zn–VI quasiparticle gaps and optical spectra from many-body calculations,” Journal of Physics: Condensed Matter, vol. 29, no. 21, Art. no. 215702, 2017, doi: 10.1088/1361-648x/aa6b2a.
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[272]
2016 | Journal Article | LibreCat-ID: 10026
M. Rüsing et al., “Vibrational properties of LiNb1−xTaxO3 mixed crystals,” Physical Review B, 2016, doi: 10.1103/physrevb.93.184305.
LibreCat | DOI
 
[271]
2016 | Journal Article | LibreCat-ID: 10024 | OA
A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects,” Physical Review B, vol. 93, no. 7, Art. no. 075205, 2016, doi: 10.1103/PhysRevB.93.075205.
LibreCat | Files available | DOI | WoS
 
[270]
2016 | Journal Article | LibreCat-ID: 10025
M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles,” Physica Status Solidi B, vol. 253, no. 4, pp. 683–689, 2016, doi: 10.1002/pssb.201552576.
LibreCat | Files available | DOI | WoS
 
[269]
2016 | Journal Article | LibreCat-ID: 13492
S. Tebi et al., “Manipulation resolves non-trivial structure of corrole monolayer on Ag(111),” Nanotechnology, vol. 27, Art. no. 025704, 2016, doi: 10.1088/0957-4484/27/2/025704.
LibreCat | DOI
 
[268]
2016 | Journal Article | LibreCat-ID: 13491
W. Schöfberger et al., “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water,” Angewandte Chemie International Edition, pp. 2350–2355, 2016, doi: 10.1002/anie.201508404.
LibreCat | DOI
 
[267]
2016 | Journal Article | LibreCat-ID: 13476
N. J. Vollmers et al., “Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State,” Inorganic Chemistry, vol. 55, pp. 11694–11706, 2016, doi: 10.1021/acs.inorgchem.6b01704.
LibreCat | DOI
 
[266]
2016 | Journal Article | LibreCat-ID: 13477
M. Witte et al., “Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, no. 23–24, pp. 2181–2192, 2016, doi: 10.1002/jcc.24439.
LibreCat | DOI
 
[265]
2016 | Journal Article | LibreCat-ID: 13479
A. Lücke 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, pp. 5572–5580, 2016, doi: 10.1021/acs.jpcb.6b03598.
LibreCat | DOI
 
[264]
2016 | Journal Article | LibreCat-ID: 13480
A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W. G. Schmidt, and M. Sokolowski, “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces,” The Journal of Physical Chemistry C, vol. 10, pp. 11926–11937, 2016, doi: 10.1021/acs.jpcc.6b01956.
LibreCat | DOI
 
[263]
2016 | Journal Article | LibreCat-ID: 13485
S. Sanna 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
 
[262]
2016 | Journal Article | LibreCat-ID: 13487
M. Witte, U. Gerstmann, A. Neuba, G. Henkel, and W. G. Schmidt, “Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, pp. 1005–1018, 2016, doi: 10.1002/jcc.24289.
LibreCat | DOI
 
[261]
2016 | Journal Article | LibreCat-ID: 13481
E. Jeckelmann, S. Sanna, W. G. Schmidt, E. Speiser, and N. Esser, “Grand canonical Peierls transition in In/Si(111),” Physical Review B, vol. 93, no. 24, 2016, doi: 10.1103/physrevb.93.241407.
LibreCat | DOI
 
[260]
2016 | Journal Article | LibreCat-ID: 13478
E. Speiser, N. Esser, S. Wippermann, and W. G. Schmidt, “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.
LibreCat | DOI
 
[259]
2016 | Journal Article | LibreCat-ID: 13488
I. Miccoli et al., “Atomic size effects studied by transport in single silicide nanowires,” Physical Review B, 2016, doi: 10.1103/physrevb.93.125412.
LibreCat | DOI
 
[258]
2016 | Journal Article | LibreCat-ID: 13458
M. Liebhaber 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
 
[257]
2016 | Journal Article | LibreCat-ID: 13459
A. Paulheim 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, pp. 32891–32902, 2016, doi: 10.1039/c6cp05661j.
LibreCat | DOI
 
[256]
2016 | Journal Article | LibreCat-ID: 13475
F. Timmer 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
 
[255]
2016 | Journal Article | LibreCat-ID: 13815
A. Paulheim 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, pp. 32891–32902, 2016, doi: 10.1039/c6cp05661j.
LibreCat | DOI
 
[254]
2016 | Journal Article | LibreCat-ID: 13816
H. W. Yeom, D. M. Oh, S. Wippermann, and W. G. Schmidt, “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array,” ACS Nano, vol. 10, pp. 810–814, 2016, doi: 10.1021/acsnano.5b05925.
LibreCat | DOI
 
[253]
2015 | Journal Article | LibreCat-ID: 10027
M. Landmann, E. Rauls, W. G. Schmidt, M. D. Neumann, E. Speiser, and N. Esser, “GaNm-plane: Atomic structure, surface bands, and optical response,” Physical Review B, 2015.
LibreCat | DOI
 
[252]
2015 | Journal Article | LibreCat-ID: 10029
C. Braun, S. Sanna, and W. G. Schmidt, “Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces,” The Journal of Physical Chemistry C, pp. 9342–9346, 2015.
LibreCat | DOI
 
[251]
2015 | Journal Article | LibreCat-ID: 10031
Y. Li, W. G. Schmidt, and S. Sanna, “Defect complexes in congruentLiNbO3and their optical signatures,” Physical Review B, 2015.
LibreCat | DOI
 
[250]
2015 | Journal Article | LibreCat-ID: 10033
S. Sanna, C. Dues, and W. G. Schmidt, “Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles,” Computational Materials Science, pp. 145–150, 2015.
LibreCat | DOI
 
[249]
2015 | Journal Article | LibreCat-ID: 4332
S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, and W. G. Schmidt, “Raman scattering efficiency in LiTaO3 and LiNbO3 crystals,” Physical Review B, vol. 91, no. 22, 2015, doi: 10.1103/physrevb.91.224302.
LibreCat | DOI
 
[248]
2015 | Journal Article | LibreCat-ID: 10030
M. Friedrich, A. Riefer, S. Sanna, W. G. Schmidt, and A. Schindlmayr, “Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory,” Journal of Physics: Condensed Matter, vol. 27, no. 38, Art. no. 385402, 2015, doi: 10.1088/0953-8984/27/38/385402.
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[247]
2015 | Journal Article | LibreCat-ID: 13493
S. Müllegger 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
 
[246]
2015 | Journal Article | LibreCat-ID: 13496
F. Edler 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
 
[245]
2015 | Journal Article | LibreCat-ID: 13495
H. Aldahhak, E. Rauls, and W. G. Schmidt, “Diindenoperylene adsorption on Cu(111) studied with density-functional theory,” Surface Science, pp. 260–265, 2015, doi: 10.1016/j.susc.2015.03.007.
LibreCat | DOI
 
[244]
2015 | Journal Article | LibreCat-ID: 13494
H. Aldahhak, W. G. Schmidt, and E. Rauls, “Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces,” Surface Science, pp. 278–281, 2015, doi: 10.1016/j.susc.2015.01.013.
LibreCat | DOI
 
[243]
2015 | Journal Article | LibreCat-ID: 13502
C. Klein 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.
LibreCat | DOI
 
[242]
2015 | Journal Article | LibreCat-ID: 13504
S. Sanna, C. Dues, and W. G. Schmidt, “Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles,” Computational Materials Science, vol. 103, pp. 145–150, 2015, doi: 10.1016/j.commatsci.2015.03.025.
LibreCat | DOI
 
[241]
2015 | Journal Article | LibreCat-ID: 13505
H. Aldahhak, S. Matencio, E. Barrena, C. Ocal, W. G. Schmidt, and E. Rauls, “Structure formation in diindenoperylene thin films on copper(111),” Physical Chemistry Chemical Physics, vol. 17, pp. 8776–8783, 2015, doi: 10.1039/c4cp05271d.
LibreCat | DOI
 
[240]
2015 | Journal Article | LibreCat-ID: 13506
A. Sanson 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
 
[239]
2015 | Journal Article | LibreCat-ID: 13500
A. Lücke, W. G. Schmidt, E. Rauls, F. Ortmann, and U. Gerstmann, “Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT,” The Journal of Physical Chemistry B, vol. 119, pp. 6481–6491, 2015, doi: 10.1021/acs.jpcb.5b03615.
LibreCat | DOI
 
[238]
2015 | Journal Article | LibreCat-ID: 13503
H. Aldahhak, S. Matencio, E. Barrena, C. Ocal, W. G. Schmidt, and E. Rauls, “Structure formation in diindenoperylene thin films on copper(111),” Physical Chemistry Chemical Physics, vol. 17, pp. 8776–8783, 2015, doi: 10.1039/c4cp05271d.
LibreCat | DOI
 
[237]
2015 | Journal Article | LibreCat-ID: 13499
P. Thissen 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, pp. 16947–16953, 2015, doi: 10.1021/acs.jpcc.5b03816.
LibreCat | DOI
 
[236]
2015 | Journal Article | LibreCat-ID: 13507
M. Landmann, E. Rauls, W. G. Schmidt, M. D. Neumann, E. Speiser, and N. Esser, “GaNm-plane: Atomic structure, surface bands, and optical response,” Physical Review B, vol. 91, 2015, doi: 10.1103/physrevb.91.035302.
LibreCat | DOI
 
[235]
2015 | Journal Article | LibreCat-ID: 13498
M. Rohrmüller, A. Hoffmann, C. Thierfelder, S. Herres-Pawlis, and W. G. Schmidt, “The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†,” Journal of Computational Chemistry, vol. 36, no. 21–22, pp. 1672–1685, 2015, doi: 10.1002/jcc.23983.
LibreCat | DOI
 
[234]
2015 | Journal Article | LibreCat-ID: 13497
A. Baghbanpourasl et al., “Water adsorbate influence on the Cu(110) surface optical response,” Surface Science, vol. 641, pp. 231–236, 2015, doi: 10.1016/j.susc.2015.07.020.
LibreCat | DOI
 
[233]
2015 | Journal Article | LibreCat-ID: 13818
A. Neuba, M. Rohrmüller, R. Hölscher, W. G. Schmidt, and G. Henkel, “A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry,” Inorganica Chimica Acta, vol. 430, pp. 225–238, 2015, doi: 10.1016/j.ica.2015.03.015.
LibreCat | DOI
 
[232]
2014 | Journal Article | LibreCat-ID: 10035
Y. Li, S. Sanna, and W. G. Schmidt, “Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model,” The Journal of Chemical Physics, 2014.
LibreCat | DOI
 
[231]
2014 | Journal Article | LibreCat-ID: 10036
R. Hölscher, W. G. Schmidt, and S. Sanna, “Modeling LiNbO3 Surfaces at Ambient Conditions,” The Journal of Physical Chemistry C, pp. 10213–10220, 2014, doi: 10.1021/jp502936f.
LibreCat | DOI
 
[230]
2014 | Journal Article | LibreCat-ID: 13510
A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W. G. Schmidt, and S. Herres-Pawlis, “Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II),” Journal of Computational Chemistry, vol. 35, no. 29–30, pp. 2146–2161, 2014, doi: 10.1002/jcc.23740.
LibreCat | DOI
 
[229]
2014 | Journal Article | LibreCat-ID: 13509
D. M. Oh, S. Wippermann, W. G. Schmidt, and H. W. Yeom, “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
 
[228]
2014 | Journal Article | LibreCat-ID: 13511
M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, and W. G. Schmidt, “The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides,” Journal of Physics: Condensed Matter, vol. 26, Art. no. 253201, 2014, doi: 10.1088/0953-8984/26/25/253201.
LibreCat | DOI
 
[227]
2014 | Journal Article | LibreCat-ID: 13513
U. Gerstmann, N. J. Vollmers, A. Lücke, M. Babilon, and W. G. Schmidt, “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.
LibreCat | DOI
 
[226]
2014 | Journal Article | LibreCat-ID: 13516
S. Sanna, W. G. Schmidt, S. Rode, S. Klassen, and A. Kühnle, “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
 
[225]
2014 | Journal Article | LibreCat-ID: 13514
Y. Li, W. G. Schmidt, and S. Sanna, “IntrinsicLiNbO3point defects from hybrid density functional calculations,” Physical Review B, vol. 89, no. 9, 2014, doi: 10.1103/physrevb.89.094111.
LibreCat | DOI
 
[224]
2014 | Journal Article | LibreCat-ID: 13512
S. Sanna, W. G. Schmidt, and P. Thissen, “Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001),” The Journal of Physical Chemistry C, vol. 118, pp. 8007–8013, 2014, doi: 10.1021/jp500170t.
LibreCat | DOI
 
[223]
2014 | Journal Article | LibreCat-ID: 13515
S. Sanna, R. Hölscher, and W. G. Schmidt, “Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge,” Applied Surface Science, pp. 70–78, 2014, doi: 10.1016/j.apsusc.2014.01.104.
LibreCat | DOI
 
[222]
2014 | Journal Article | LibreCat-ID: 13508
Q. Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, and W. G. Schmidt, “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface,” The Journal of Physical Chemistry C, vol. 118, pp. 29911–29918, 2014, doi: 10.1021/jp509663s.
LibreCat | DOI
 
[221]
2013 | Journal Article | LibreCat-ID: 13520
S. Sanna et al., “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals,” Ferroelectrics, vol. 447, no. 1, pp. 63–68, 2013, doi: 10.1080/00150193.2013.821893.
LibreCat | DOI
 
[220]
2013 | Journal Article | LibreCat-ID: 13524
M. Landmann 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
 
[219]
2013 | Journal Article | LibreCat-ID: 13517
A. Jesser, M. Rohrmüller, W. G. Schmidt, and S. Herres-Pawlis, “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, pp. 1–17, 2013, doi: 10.1002/jcc.23449.
LibreCat | DOI
 
[218]
2013 | Journal Article | LibreCat-ID: 13521
S. Sanna 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.
LibreCat | DOI
 
[217]
2013 | Journal Article | LibreCat-ID: 13523
R. C. Longo, K. Cho, W. G. Schmidt, Y. J. Chabal, and P. Thissen, “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations,” Advanced Functional Materials, vol. 23, pp. 3471–3477, 2013, doi: 10.1002/adfm.201202808.
LibreCat | DOI
 
[216]
2013 | Journal Article | LibreCat-ID: 13522
H. Aldahhak, W. G. Schmidt, and E. Rauls, “Adsorption of PTCDA on NaCl(100) and KCl(100),” Surface Science, vol. 617, pp. 242–248, 2013, doi: 10.1016/j.susc.2013.08.003.
LibreCat | DOI
 
[215]
2013 | Journal Article | LibreCat-ID: 13518
T. Frigge et al., “Friggeet al.Reply:,” Physical Review Letters, vol. 111, p. 149602, 2013, doi: 10.1103/physrevlett.111.149602.
LibreCat | DOI
 
[214]
2013 | Journal Article | LibreCat-ID: 13519
A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations,” Ferroelectrics, vol. 447, pp. 78–85, 2013, doi: 10.1080/00150193.2013.821904.
LibreCat | DOI
 
[213]
2013 | Journal Article | LibreCat-ID: 13528
B. M. George 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.
LibreCat | DOI
 
[212]
2013 | Journal Article | LibreCat-ID: 13527
M. Rohrmüller, S. Herres-Pawlis, M. Witte, and W. G. Schmidt, “Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory,” Journal of Computational Chemistry, vol. 34, pp. 1035–1045, 2013, doi: 10.1002/jcc.23230.
LibreCat | DOI
 
[211]
2013 | Journal Article | LibreCat-ID: 13525 | OA
A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response of stoichiometric and congruent lithium niobate from first-principles calculations,” Physical Review B, vol. 87, no. 19, Art. no. 195208, 2013, doi: 10.1103/PhysRevB.87.195208.
LibreCat | Files available | DOI | WoS
 
[210]
2013 | Journal Article | LibreCat-ID: 13526
J. Eberhard 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, Art. no. 4225, 2013, doi: 10.1039/c2ce26388b.
LibreCat | DOI
 
[209]
2013 | Journal Article | LibreCat-ID: 13819
A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations,” Ferroelectrics, vol. 447, pp. 78–85, 2013, doi: 10.1080/00150193.2013.821904.
LibreCat | DOI
 
[208]
2013 | Book Chapter | LibreCat-ID: 18475
A. Riefer et al., “Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations,” in High Performance Computing in Science and Engineering ‘13, W. E. Nagel, D. H. Kröner, and M. M. Resch, Eds. Cham: Springer, 2013, pp. 93–104.
LibreCat | Files available | DOI | WoS
 
[207]
2012 | Journal Article | LibreCat-ID: 13546
A. Riefer, E. Rauls, W. G. Schmidt, J. Eberhard, I. Stoll, and J. Mattay, “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
 
[206]
2012 | Journal Article | LibreCat-ID: 13545
M. Landmann, E. Rauls, and W. G. Schmidt, “The electronic structure and optical response of rutile, anatase and brookite TiO2,” Journal of Physics: Condensed Matter, vol. 24, Art. no. 195503, 2012, doi: 10.1088/0953-8984/24/19/195503.
LibreCat | DOI
 
[205]
2012 | Journal Article | LibreCat-ID: 13548
P. Thissen, V. Thissen, S. Wippermann, Y. J. Chabal, G. Grundmeier, and W. G. Schmidt, “pH-dependent structure and energetics of H2O/MgO(100),” Surface Science, vol. 606, pp. 902–907, 2012, doi: 10.1016/j.susc.2012.01.018.
LibreCat | DOI
 
[204]
2012 | Journal Article | LibreCat-ID: 13542
P. Thissen et al., “Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces,” Journal of the American Chemical Society, vol. 134, pp. 8869–8874, 2012, doi: 10.1021/ja300270w.
LibreCat | DOI
 
[203]
2012 | Journal Article | LibreCat-ID: 13543
E. Rauls, W. G. Schmidt, T. Pertram, and K. Wandelt, “Interplay between metal-free phthalocyanine molecules and Au(110) substrates,” Surface Science, vol. 606, pp. 1120–1125, 2012, doi: 10.1016/j.susc.2012.03.010.
LibreCat | DOI
 
[202]
2012 | Journal Article | LibreCat-ID: 13560
R. Hölscher, S. Sanna, and W. G. Schmidt, “Adsorption of OH and H at the LiNbO3(0001) surface,” physica status solidi (c), vol. 9, no. 6, pp. 1361–1365, 2012, doi: 10.1002/pssc.201100534.
LibreCat | DOI
 
[201]
2012 | Journal Article | LibreCat-ID: 13539
S. Rode 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
 
[200]
2012 | Journal Article | LibreCat-ID: 13534
S. Wall 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
 
[199]
2012 | Journal Article | LibreCat-ID: 13536
A. Riefer, S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Linear and nonlinear optical response of LiNbO3 calculated from first principles,” IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control, vol. 59, no. 9, pp. 1929–1933, 2012, doi: 10.1109/tuffc.2012.2409.
LibreCat | DOI
 
[198]
2012 | Journal Article | LibreCat-ID: 13541
M. Landmann, T. Köhler, S. Köppen, E. Rauls, T. Frauenheim, and W. G. Schmidt, “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
 
[197]
2012 | Journal Article | LibreCat-ID: 13531
C. Schmidt, T. Breuer, S. Wippermann, W. G. Schmidt, and G. Witte, “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals,” The Journal of Physical Chemistry C, vol. 116, pp. 24098–24106, 2012, doi: 10.1021/jp307316r.
LibreCat | DOI
 
[196]
2012 | Journal Article | LibreCat-ID: 13535
S. Sanna and W. G. Schmidt, “Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics,” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, vol. 59, no. 9, pp. 1925–1928, 2012, doi: 10.1109/tuffc.2012.2408.
LibreCat | DOI
 
[195]
2012 | Journal Article | LibreCat-ID: 13538
A. Riefer, S. Sanna, and W. G. Schmidt, “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
 
[194]
2012 | Journal Article | LibreCat-ID: 13820
W. G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and U. Gerstmann, “In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition,” physica status solidi (b), vol. 249, no. 2, pp. 343–359, 2012, doi: 10.1002/pssb.201100457.
LibreCat | DOI
 
[193]
2012 | Journal Article | LibreCat-ID: 4136
F. Zirkelbach, B. Stritzker, K. Nordlund, W. G. Schmidt, E. Rauls, and J. K. N. Lindner, “First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon,” physica status solidi (c), vol. 9, no. 10–11, pp. 1968–1973, 2012, doi: 10.1002/pssc.201200198.
LibreCat | Files available | DOI
 
[192]
2011 | Journal Article | LibreCat-ID: 13565
S. Müllegger et al., “Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System,” ACS Nano, vol. 5, no. 8, pp. 6480–6486, 2011, doi: 10.1021/nn201708c.
LibreCat | DOI
 
[191]
2011 | Journal Article | LibreCat-ID: 13566
F. Hoehne 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
 
[190]
2011 | Journal Article | LibreCat-ID: 13568
C. Mietze 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
 
[189]
2011 | Journal Article | LibreCat-ID: 13570
S. Müllegger 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
 
[188]
2011 | Journal Article | LibreCat-ID: 13567
A. Konopka et al., “Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors,” Optical Materials, vol. 33, pp. 1041–1044, 2011, doi: 10.1016/j.optmat.2010.12.005.
LibreCat | DOI
 
[187]
2011 | Journal Article | LibreCat-ID: 13571
C. Thierfelder, M. Witte, S. Blankenburg, E. Rauls, and W. G. Schmidt, “Methane adsorption on graphene from first principles including dispersion interaction,” Surface Science, vol. 605, pp. 746–749, 2011, doi: 10.1016/j.susc.2011.01.012.
LibreCat | DOI
 
[186]
2011 | Journal Article | LibreCat-ID: 13569
P. P. Favero, A. C. Ferraz, W. G. Schmidt, and R. Miotto, “Driving forces for the adsorption of cyclopentene on InP(001),” Surface Science, vol. 605, pp. 824–830, 2011, doi: 10.1016/j.susc.2011.01.027.
LibreCat | DOI
 
[185]
2011 | Journal Article | LibreCat-ID: 13563
W. G. Schmidt, M. Babilon, C. Thierfelder, S. Sanna, and S. Wippermann, “Influence of Na adsorption on the quantum conductance and metal-insulator transition of the In-Si(111)(4×1)–(8×2) nanowire array,” Physical Review B, vol. 84, no. 11, 2011, doi: 10.1103/physrevb.84.115416.
LibreCat | DOI
 
[184]
2011 | Journal Article | LibreCat-ID: 13561
G. Berth, W. Hahn, V. Wiedemeier, A. Zrenner, S. Sanna, and W. G. Schmidt, “Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy,” Ferroelectrics, vol. 420, pp. 44–48, 2011, doi: 10.1080/00150193.2011.594774.
LibreCat | DOI
 
[183]
2011 | Journal Article | LibreCat-ID: 13564
L. S. dos Santos, W. G. Schmidt, and E. Rauls, “Group-VII point defects in ZnSe,” Physical Review B, vol. 84, no. 11, 2011, doi: 10.1103/physrevb.84.115201.
LibreCat | DOI
 
[182]
2011 | Journal Article | LibreCat-ID: 13825
S. Sanna, C. Thierfelder, S. Wippermann, T. P. Sinha, and W. G. Schmidt, “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
 
[181]
2011 | Journal Article | LibreCat-ID: 13823
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Vibrational properties of the LiNbO3 z-surfaces,” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, vol. 58, no. 9, pp. 1751–1756, 2011, doi: 10.1109/tuffc.2011.2012.
LibreCat | DOI
 
[180]
2011 | Journal Article | LibreCat-ID: 13824
F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls, “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
 
[179]
2011 | Journal Article | LibreCat-ID: 4543
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Localised Phonon Modes at LiNbO3(0001) Surfaces,” Ferroelectrics, vol. 419, no. 1, pp. 1–8, 2011, doi: 10.1080/00150193.2011.594396.
LibreCat | DOI
 
[178]
2010 | Journal Article | LibreCat-ID: 13581
S. Wippermann et al., “Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles,” physica status solidi (c), vol. 7, no. 2, pp. 133–136, 2010, doi: 10.1002/pssc.200982413.
LibreCat | DOI
 
[177]
2010 | Journal Article | LibreCat-ID: 13573
C. Thierfelder, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Do we know the band gap of lithium niobate?,” Physica Status Solidi C, vol. 7, no. 2, pp. 362–365, 2010, doi: 10.1002/pssc.200982473.
LibreCat | Files available | DOI | WoS
 
[176]
2010 | Journal Article | LibreCat-ID: 13574
U. Gerstmann, M. Rohrmüller, F. Mauri, and W. G. Schmidt, “Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces,” physica status solidi (c), vol. 7, no. 2, pp. 157–160, 2010, doi: 10.1002/pssc.200982462.
LibreCat | DOI
 
[175]
2010 | Journal Article | LibreCat-ID: 13656
C. Bihler et al., “Manganese-hydrogen complexes inGa1−xMnxN,” Physical Review B, vol. 80, no. 20, 2010, doi: 10.1103/physrevb.80.205205.
LibreCat | DOI
 
[174]
2010 | Journal Article | LibreCat-ID: 13839
S. Blankenburg and W. G. Schmidt, “Temperature dependent stability of self-assembled molecular rows,” physica status solidi (c), vol. 7, no. 2, pp. 415–417, 2010, doi: 10.1002/pssc.200982460.
LibreCat | DOI
 
[173]
2010 | Journal Article | LibreCat-ID: 13838
S. Sanna and W. G. Schmidt, “GaN growth on LiNbO3 (0001) - a first-principles simulation,” physica status solidi (c), vol. 7, no. 7–8, pp. 2272–2274, 2010, doi: 10.1002/pssc.200983649.
LibreCat | DOI
 
[172]
2010 | Journal Article | LibreCat-ID: 13837
A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann, “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC,” Materials Science Forum, vol. 645–648, pp. 403–406, 2010, doi: 10.4028/www.scientific.net/msf.645-648.403.
LibreCat | DOI
 
[171]
2010 | Journal Article | LibreCat-ID: 13843
S. Wippermann, W. G. Schmidt, P. Thissen, and G. Grundmeier, “Dissociative and molecular adsorption of water onα-Al2O3(0001),” physica status solidi (c), vol. 7, no. 2, pp. 137–140, 2010, doi: 10.1002/pssc.200982423.
LibreCat | DOI
 
[170]
2010 | Journal Article | LibreCat-ID: 13836
E. Rauls, S. Blankenburg, and W. G. Schmidt, “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
 
[169]
2010 | Journal Article | LibreCat-ID: 13842
S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Ab initio investigation of the LiNbO3(0001) surface,” physica status solidi (c), vol. 7, no. 2, pp. 145–148, 2010, doi: 10.1002/pssc.200982456.
LibreCat | DOI
 
[168]
2010 | Journal Article | LibreCat-ID: 13841
S. Blankenburg, E. Rauls, and W. G. Schmidt, “The physics of highly ordered molecular rows,” physica status solidi (c), vol. 7, no. 2, pp. 153–156, 2010, doi: 10.1002/pssc.200982459.
LibreCat | DOI
 
[167]
2010 | Journal Article | LibreCat-ID: 13835
A. Scholle et al., “Magnetic characterization of conductance electrons in GaN,” physica status solidi (b), vol. 247, no. 7, pp. 1728–1731, 2010, doi: 10.1002/pssb.200983582.
LibreCat | DOI
 
[166]
2010 | Journal Article | LibreCat-ID: 13831
E. Speiser 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, pp. 2033–2039, 2010, doi: 10.1002/pssb.200983961.
LibreCat | DOI
 
[165]
2010 | Journal Article | LibreCat-ID: 13832
C. Thierfelder and W. G. 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
 
[164]
2010 | Journal Article | LibreCat-ID: 13829
A. V. Krivosheeva, S. Sanna, and W. G. Schmidt, “First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2),” Computational Materials Science, vol. 49, no. 4, pp. 895–898, 2010, doi: 10.1016/j.commatsci.2010.06.043.
LibreCat | DOI
 
[163]
2010 | Journal Article | LibreCat-ID: 13827
S. Wippermann and W. G. 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
 
[162]
2010 | Journal Article | LibreCat-ID: 13828
F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls, “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
 
[161]
2010 | Journal Article | LibreCat-ID: 13833
S. Sanna and W. G. 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
 
[160]
2010 | Journal Article | LibreCat-ID: 13830
E. Rauls, J. Wiebe, and W. G. Schmidt, “Understanding the cubic AlN growth plane from first principles,” Journal of Crystal Growth, vol. 312, pp. 2892–2895, 2010, doi: 10.1016/j.jcrysgro.2010.07.027.
LibreCat | DOI
 
[159]
2010 | Journal Article | LibreCat-ID: 13834
S. Sanna and W. G. Schmidt, “GaN/LiNbO3 (0001) interface formation calculated from first-principles,” Applied Surface Science, vol. 256, pp. 5740–5743, 2010, doi: 10.1016/j.apsusc.2010.03.098.
LibreCat | DOI
 
[158]
2010 | Journal Article | LibreCat-ID: 13826
S. Blankenburg, E. Rauls, and W. G. Schmidt, “Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization,” The Journal of Physical Chemistry Letters, vol. 1, pp. 3266–3270, 2010, doi: 10.1021/jz101389u.
LibreCat | DOI
 
[157]
2009 | Journal Article | LibreCat-ID: 13580
S. Wippermann, W. G. Schmidt, P. Thissen, and G. Grundmeier, “Dissociative and molecular adsorption of water onα-Al2O3(0001),” physica status solidi (c), vol. 7, no. 2, pp. 137–140, 2009, doi: 10.1002/pssc.200982423.
LibreCat | DOI
 
[156]
2009 | Journal Article | LibreCat-ID: 13583
A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann, “Vacancy clusters created via room temperature irradiation in 6H-SiC,” Physica B: Condensed Matter, vol. 404, pp. 4742–4744, 2009, doi: 10.1016/j.physb.2009.08.123.
LibreCat | DOI
 
[155]
2009 | Journal Article | LibreCat-ID: 13579
S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Ab initioinvestigation of the LiNbO3(0001) surface,” physica status solidi (c), vol. 7, no. 2, pp. 145–148, 2009, doi: 10.1002/pssc.200982456.
LibreCat | DOI
 
[154]
2009 | Journal Article | LibreCat-ID: 13577
S. Blankenburg, E. Rauls, and W. G. Schmidt, “The physics of highly ordered molecular rows,” physica status solidi (c), vol. 7, no. 2, pp. 153–156, 2009, doi: 10.1002/pssc.200982459.
LibreCat | DOI
 
[153]
2009 | Journal Article | LibreCat-ID: 13578
S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Ab initioinvestigation of the LiNbO3(0001) surface,” physica status solidi (c), pp. 145–148, 2009, doi: 10.1002/pssc.200982456.
LibreCat | DOI
 
[152]
2009 | Journal Article | LibreCat-ID: 13576
S. Blankenburg, E. Rauls, and W. G. Schmidt, “The physics of highly ordered molecular rows,” physica status solidi (c), pp. 153–156, 2009, doi: 10.1002/pssc.200982459.
LibreCat | DOI
 
[151]
2009 | Journal Article | LibreCat-ID: 13665
M. Landmann, E. Rauls, and W. G. Schmidt, “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
 
[150]
2009 | Journal Article | LibreCat-ID: 13662
S. Blankenburg and W. G. Schmidt, “Glutamic acid adsorbed on Ag(110): direct and indirect molecular interactions,” Journal of Physics: Condensed Matter, vol. 21, Art. no. 185001, 2009, doi: 10.1088/0953-8984/21/18/185001.
LibreCat | DOI
 
[149]
2009 | Journal Article | LibreCat-ID: 13659
S. Blankenburg, E. Rauls, and W. G. Schmidt, “Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures,” The Journal of Physical Chemistry C, vol. 113, pp. 12653–12657, 2009, doi: 10.1021/jp902337p.
LibreCat | DOI
 
[148]
2009 | Journal Article | LibreCat-ID: 13664
B. Lange et al., “Water adsorption on hydrogenated Si(111) surfaces,” Surface Science, vol. 603, pp. 60–64, 2009, doi: 10.1016/j.susc.2008.10.030.
LibreCat | DOI
 
[147]
2009 | Journal Article | LibreCat-ID: 13661
M. Landmann, E. Rauls, and W. G. Schmidt, “Chainlike Au−O Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles,” The Journal of Physical Chemistry C, vol. 113, pp. 5690–5699, 2009, doi: 10.1021/jp810581s.
LibreCat | DOI
 
[146]
2009 | Journal Article | LibreCat-ID: 13660
S. Chandola 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
 
[145]
2009 | Journal Article | LibreCat-ID: 13658
R. Passmann 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
 
[144]
2009 | Journal Article | LibreCat-ID: 13657
S. Sanna, W. G. Schmidt, Th. Frauenheim, and U. Gerstmann, “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
 
[143]
2009 | Journal Article | LibreCat-ID: 13655
P. Thissen, G. Grundmeier, S. Wippermann, and W. G. Schmidt, “Water adsorption on the α-Al2O3(0001) surface,” Physical Review B, vol. 80, no. 24, 2009, doi: 10.1103/physrevb.80.245403.
LibreCat | DOI
 
[142]
2009 | Journal Article | LibreCat-ID: 13844
D. V. Savchenko et al., “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC,” Materials Science Forum, vol. 615–617, pp. 343–346, 2009, doi: 10.4028/www.scientific.net/msf.615-617.343.
LibreCat | DOI
 
[141]
2008 | Journal Article | LibreCat-ID: 13676
W. G. Schmidt 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
 
[140]
2008 | Journal Article | LibreCat-ID: 13674
S. Wippermann, N. Koch, and W. G. Schmidt, “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
 
[139]
2008 | Journal Article | LibreCat-ID: 13666
S. Wippermann and W. G. 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
 
[138]
2008 | Journal Article | LibreCat-ID: 13671
A. Hermann, W. G. Schmidt, and P. Schwerdtfeger, “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
 
[137]
2008 | Journal Article | LibreCat-ID: 13673
M. Rakel 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
 
[136]
2008 | Journal Article | LibreCat-ID: 13669
E. Rauls, S. J. Dijkstra, and W. G. Schmidt, “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
E. Rauls, S. Blankenburg, and W. G. Schmidt, “DFT calculations of adenine adsorption on coin metal (110) surfaces,” Surface Science, vol. 602, pp. 2170–2174, 2008, doi: 10.1016/j.susc.2008.04.029.
LibreCat | DOI
 
[134]
2008 | Journal Article | LibreCat-ID: 13675
B. Lange and W. G. Schmidt, “Ammonia adsorption on Cl/Si(001): First-principles calculations,” Surface Science, vol. 602, pp. 1207–1211, 2008, doi: 10.1016/j.susc.2008.01.024.
LibreCat | DOI
 
[133]
2008 | Journal Article | LibreCat-ID: 13672
A. Hermann, P. Schwerdtfeger, and W. G. Schmidt, “Theoretical study of the localization of excess electrons at the surface of ice,” Journal of Physics: Condensed Matter, vol. 20, Art. no. 225003, 2008, doi: 10.1088/0953-8984/20/22/225003.
LibreCat | DOI
 
[132]
2008 | Journal Article | LibreCat-ID: 13668
E. Rauls and W. G. Schmidt, “Influence of the Side Group Aromaticity on the Organic Molecule Adsorption on Cu(110),” Journal of Physical Chemistry C, vol. 112, pp. 11490–11494, 2008, doi: 10.1021/jp8037297.
LibreCat | DOI
 
[131]
2008 | Journal Article | LibreCat-ID: 13663
S. Wippermann and W. G. Schmidt, “Optical anisotropy of the In/Si(111)(4×1)/(8×2) nanowire array,” Surface Science, vol. 603, pp. 247–250, 2008, doi: 10.1016/j.susc.2008.11.013.
LibreCat | DOI
 
[130]
2007 | Journal Article | LibreCat-ID: 13683
A. A. Stekolnikov 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
 
[129]
2007 | Journal Article | LibreCat-ID: 13678
S. Blankenburg and W. G. 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
 
[128]
2007 | Journal Article | LibreCat-ID: 13681
S. Wippermann et al., “Quantum conductance of In nanowires on Si(111) from first principles calculations,” Surface Science, pp. 4045–4047, 2007, doi: 10.1016/j.susc.2007.04.053.
LibreCat | DOI
 
[127]
2007 | Journal Article | LibreCat-ID: 13682
J. Bernholc et al., “Atomic scale design of nanostructures,” Molecular Physics, pp. 147–156, 2007, doi: 10.1080/00268970701189186.
LibreCat | DOI
 
[126]
2007 | Journal Article | LibreCat-ID: 13680
S. Blankenburg and W. G. Schmidt, “Steric effects and chirality in the adsorption of glycine and phenylglycine on Cu(110),” Nanotechnology, vol. 18, Art. no. 424030, 2007, doi: 10.1088/0957-4484/18/42/424030.
LibreCat | DOI
 
[125]
2007 | Journal Article | LibreCat-ID: 13677
C. Thierfelder and W. G. 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
 
[124]
2006 | Journal Article | LibreCat-ID: 13685
M. Preuss, F. Bechstedt, W. G. Schmidt, J. Sochos, B. Schröter, and W. Richter, “Clean and pyrrole-functionalized Si- and C-terminated SiC surfaces: First-principles calculations of geometry and energetics compared with LEED and XPS,” Physical Review B, vol. 74, no. 23, 2006, doi: 10.1103/physrevb.74.235406.
LibreCat | DOI
 
[123]
2006 | Journal Article | LibreCat-ID: 13689
M. Preuss, R. Miotto, F. Bechstedt, T. Rada, N. V. Richardson, and W. G. Schmidt, “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
 
[122]
2006 | Journal Article | LibreCat-ID: 13688
S. Blankenburg and W. G. 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
 
[121]
2006 | Journal Article | LibreCat-ID: 13686
W. G. Schmidt, K. Seino, M. Preuss, A. Hermann, F. Ortmann, and F. Bechstedt, “Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and dispersion interaction,” Applied Physics A, vol. 85, pp. 387–397, 2006, doi: 10.1007/s00339-006-3691-0.
LibreCat | DOI
 
[120]
2006 | Journal Article | LibreCat-ID: 13684
T. Letzig, F. Willig, P. H. Hahn, and W. G. Schmidt, “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
 
[119]
2006 | Journal Article | LibreCat-ID: 13691
S. Biering, A. Hermann, and W. G. Schmidt, “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
 
[118]
2006 | Journal Article | LibreCat-ID: 13690
C. Thierfelder, A. Hermann, P. Schwerdtfeger, and W. G. Schmidt, “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
 
[117]
2006 | Journal Article | LibreCat-ID: 13694
K. Seino, W. G. Schmidt, and A. Ohtake, “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
 
[116]
2006 | Journal Article | LibreCat-ID: 13692
W. G. Schmidt, A. Hermann, F. Fuchs, and F. Bechstedt, “Si(001) surface optical anisotropies induced by π-conjugated overlayers and oxidation,” Current Applied Physics, vol. 6, pp. 525–530, 2006, doi: 10.1016/j.cap.2005.11.069.
LibreCat | DOI
 
[115]
2006 | Journal Article | LibreCat-ID: 13695
P. H. Hahn, W. G. Schmidt, and F. Bechstedt, “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
 
[114]
2006 | Journal Article | LibreCat-ID: 13693
W. G. Schmidt 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, pp. 331–333, 2006, doi: 10.1016/j.cap.2005.11.012.
LibreCat | DOI
 
[113]
2006 | Journal Article | LibreCat-ID: 13845
F. Ortmann, F. Bechstedt, and W. G. Schmidt, “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
 
[112]
2005 | Journal Article | LibreCat-ID: 13709
P. H. Hahn, W. G. Schmidt, K. Seino, M. Preuss, F. Bechstedt, and J. Bernholc, “Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding,” Physical Review Letters, vol. 94, p. 037404, 2005, doi: 10.1103/physrevlett.94.037404.
LibreCat | DOI
 
[111]
2005 | Journal Article | LibreCat-ID: 13706
A. Hermann, W. G. Schmidt, and F. Bechstedt, “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
 
[110]
2005 | Journal Article | LibreCat-ID: 13699
P. H. Hahn, K. Seino, W. G. Schmidt, J. Furthmüller, and F. Bechstedt, “Quasiparticle and excitonic effects in the optical spectra of diamond, SiC, Si, GaP, GaAs, InP, and AlN,” physica status solidi (b), vol. 242, no. 13, pp. 2720–2728, 2005, doi: 10.1002/pssb.200541128.
LibreCat | DOI
 
[109]
2005 | Journal Article | LibreCat-ID: 13700
N. Esser, M. Rakel, C. Cobet, W. G. Schmidt, W. Braun, and M. Cardona, “VUV-ellipsometry on GaN: Probing conduction band properties by core level excitations,” physica status solidi (b), vol. 242, no. 13, pp. 2601–2609, 2005, doi: 10.1002/pssb.200541315.
LibreCat | DOI
 
[108]
2005 | Journal Article | LibreCat-ID: 13696
F. Bechstedt, K. Seino, P. H. Hahn, and W. G. Schmidt, “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
 
[107]
2005 | Journal Article | LibreCat-ID: 13705
R. Leitsmann, W. G. Schmidt, P. H. Hahn, and F. Bechstedt, “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
 
[106]
2005 | Journal Article | LibreCat-ID: 13701
F. Fuchs, W. G. Schmidt, and F. Bechstedt, “Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations,” The Journal of Physical Chemistry B, vol. 109, pp. 17649–17653, 2005, doi: 10.1021/jp0501087.
LibreCat | DOI
 
[105]
2005 | Journal Article | LibreCat-ID: 13697
F. Ortmann, W. G. Schmidt, and F. Bechstedt, “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
 
[104]
2005 | Journal Article | LibreCat-ID: 13702
F. Fuchs, W. G. Schmidt, and F. Bechstedt, “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: 13704
K. Seino and W. G. Schmidt, “Conformation-selective adsorption of 2,3-butanediol on Si(001),” Surface Science, pp. 191–196, 2005, doi: 10.1016/j.susc.2005.04.029.
LibreCat | DOI
 
[102]
2005 | Journal Article | LibreCat-ID: 13707
A. Hermann, W. G. Schmidt, and F. Bechstedt, “Phenanthrenequinone Adsorbed on Si(001):  Geometries, Electronic Properties, and Optical Response,” The Journal of Physical Chemistry B, vol. 109, pp. 7928–7933, 2005, doi: 10.1021/jp0500182.
LibreCat | DOI
 
[101]
2005 | Journal Article | LibreCat-ID: 13698
W. G. Schmidt, “Calculation of reflectance anisotropy for semiconductor surface exploration,” physica status solidi (b), vol. 242, no. 13, pp. 2751–2764, 2005, doi: 10.1002/pssb.200541112.
LibreCat | DOI
 
[100]
2005 | Journal Article | LibreCat-ID: 13703
M. Preuss, W. G. Schmidt, and F. Bechstedt, “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
 
[99]
2005 | Journal Article | LibreCat-ID: 13846
P. H. Hahn, W. G. Schmidt, and F. Bechstedt, “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
 
[98]
2004 | Journal Article | LibreCat-ID: 4272
A. Zeiser et al., “Dynamics of the phonon-induced electron transfer between semiconductor bulk and surface states,” physica status solidi (b), vol. 241, no. 12, pp. R60–R62, 2004, doi: 10.1002/pssb.200409060.
LibreCat | Files available | DOI
 
[97]
2004 | Journal Article | LibreCat-ID: 13719
K. Seino, W. G. Schmidt, and F. Bechstedt, “Organic modification of surface electronic properties: A first-principles study of uracil on Si(001),” Physical Review B, vol. 69, p. 245309, 2004, doi: 10.1103/physrevb.69.245309.
LibreCat | DOI
 
[96]
2004 | Journal Article | LibreCat-ID: 13712
W. G. Schmidt et al., “Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy:ab initiopredictions,” Journal of Physics: Condensed Matter, vol. 16, pp. S4323–S4334, 2004, doi: 10.1088/0953-8984/16/39/007.
LibreCat | DOI
 
[95]
2004 | Journal Article | LibreCat-ID: 13716
K. Fleischer 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, pp. 302–306, 2004, doi: 10.1016/j.apsusc.2004.05.114.
LibreCat | DOI
 
[94]
2004 | Journal Article | LibreCat-ID: 13713
M. Palummo et al., “The Bethe–Salpeter equation: a first-principles approach for calculating surface optical spectra,” Journal of Physics: Condensed Matter, vol. 16, pp. S4313–S4322, 2004, doi: 10.1088/0953-8984/16/39/006.
LibreCat | DOI
 
[93]
2004 | Journal Article | LibreCat-ID: 13710
A. Ohtake, P. Kocán, K. Seino, W. G. Schmidt, and N. Koguchi, “Ga-Rich Limit of Surface Reconstructions on GaAs(001): Atomic Structure of the(4×6)Phase,” Physical Review Letters, vol. 93, p. 266101, 2004, doi: 10.1103/physrevlett.93.266101.
LibreCat | DOI
 
[92]
2004 | Journal Article | LibreCat-ID: 13717
K. Seino, W. G. Schmidt, and F. Bechstedt, “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
 
[91]
2004 | Journal Article | LibreCat-ID: 13718
M. Preuss, W. G. Schmidt, and F. Bechstedt, “Methyl Chloride Adsorption on Si(001)−Electronic Structure,” The Journal of Physical Chemistry B, vol. 108, pp. 7809–7813, 2004, doi: 10.1021/jp049661z.
LibreCat | DOI
 
[90]
2004 | Journal Article | LibreCat-ID: 13715
M. Preuss, W. G. Schmidt, K. Seino, and F. Bechstedt, “Methylchloride adsorbed on Si(001): an ab initio study,” Applied Surface Science, vol. 234, pp. 155–161, 2004, doi: 10.1016/j.apsusc.2004.05.041.
LibreCat | DOI
 
[89]
2004 | Journal Article | LibreCat-ID: 13711
K. Seino and W. G. Schmidt, “H2O on Si(001): surface optical anisotropy from first-principles calculations,” Surface Science, vol. 571, no. 157, pp. 157–160, 2004, doi: 10.1016/j.susc.2004.08.012.
LibreCat | DOI
 
[88]
2004 | Journal Article | LibreCat-ID: 13722
M. Preuss, W. G. Schmidt, K. Seino, J. Furthmüller, and F. Bechstedt, “Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials,” Journal of Computational Chemistry, vol. 25, no. 1, pp. 112–122, 2004, doi: 10.1002/jcc.10372.
LibreCat | DOI
 
[87]
2004 | Journal Article | LibreCat-ID: 13720
W. G. Schmidt et al., “Calculation of surface optical properties: from qualitative understanding to quantitative predictions,” Thin Solid Films, vol. 455–456, pp. 764–771, 2004, doi: 10.1016/j.tsf.2003.11.263.
LibreCat | DOI
 
[86]
2004 | Journal Article | LibreCat-ID: 13721
K. Seino and W. G. Schmidt, “Reflectance anisotropy of uracil covered Si(001) surfaces: Ab initio predictions,” Surface Science, vol. 548, pp. 183–186, 2004, doi: 10.1016/j.susc.2003.11.002.
LibreCat | DOI
 
[85]
2003 | Journal Article | LibreCat-ID: 13734
W. G. Schmidt, S. Glutsch, P. H. Hahn, and F. Bechstedt, “EfficientO(N2)method to solve the Bethe-Salpeter equation,” Physical Review B, vol. 67, p. 085307, 2003, doi: 10.1103/physrevb.67.085307.
LibreCat | DOI
 
[84]
2003 | Journal Article | LibreCat-ID: 13735
K. Seino, W. G. Schmidt, J. Furthmüller, and F. Bechstedt, “Chemisorption of pyrrole and polypyrrole on Si(001),” Physical Review B, vol. 66, p. 235323, 2003, doi: 10.1103/physrevb.66.235323.
LibreCat | DOI
 
[83]
2003 | Journal Article | LibreCat-ID: 13729
W. G. Schmidt and K. Seino, “Pyrrole (C4H4NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles,” Surface Review and Letters, vol. 10, no. 2–3, pp. 221–226, 2003, doi: 10.1142/s0218625x03004901.
LibreCat | DOI
 
[82]
2003 | Journal Article | LibreCat-ID: 13730
P. H. Hahn and W. G. Schmidt, “Surface Ordering of P-rich InP(001): Hydrogen Stabilization vs Electron Correlation,” Surface Review and Letters, vol. 10, no. 2–3, pp. 163–167, 2003, doi: 10.1142/s0218625x03004913.
LibreCat | DOI
 
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[381]
2025 | Journal Article | LibreCat-ID: 60565
A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Microscopic origin of gray tracks in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>,” Physical Review B, vol. 111, no. 10, Art. no. 104103, 2025, doi: 10.1103/physrevb.111.104103.
LibreCat | DOI
 
[380]
2025 | Journal Article | LibreCat-ID: 60566 | OA
A. Bocchini et al., “Mg dopants in lithium niobate (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LiNbO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>, LN): Defect models and impact on domain inversion,” Physical Review Materials, vol. 9, no. 7, Art. no. 074402, 2025, doi: 10.1103/5wz1-bjyr.
LibreCat | Files available | DOI | Download (ext.)
 
[379]
2025 | Journal Article | LibreCat-ID: 60580
M. A. Zare Pour et al., “Exploring Electronic States and Ultrafast Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction,” Advanced Functional Materials, 2025, doi: 10.1002/adfm.202423702.
LibreCat | DOI
 
[378]
2025 | Journal Article | LibreCat-ID: 58642
V. Devaraj et al., “Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror,” Nanoscale Horizons, vol. 10, pp. 537–548, 2025, doi: 10.1039/d4nh00546e.
LibreCat | DOI
 
[377]
2025 | Journal Article | LibreCat-ID: 61351
J. Diederich et al., “Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface,” Advanced Materials Interfaces, vol. 12, no. 16, Art. no. e00463, 2025, doi: 10.1002/admi.202500463.
LibreCat | DOI
 
[376]
2025 | Journal Article | LibreCat-ID: 61356
T. Biktagirov, U. Gerstmann, and W. G. Schmidt, “Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters,” Nanoscale, vol. 17, no. 11, pp. 6884–6891, 2025, doi: 10.1039/d4nr03904a.
LibreCat | DOI
 
[375]
2025 | Journal Article | LibreCat-ID: 60568 | OA
A. Bocchini, S. Kollmann, U. Gerstmann, W. G. Schmidt, and G. Grundmeier, “Phosphonic acid adsorption on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si23.svg" display="inline" id="d1e564"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si24.svg" display="inline" id="d1e569"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si25.svg" display="inline" id="d1e577"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> surfaces,” Surface Science, vol. 760, Art. no. 122776, 2025, doi: 10.1016/j.susc.2025.122776.
LibreCat | DOI | Download (ext.)
 
[374]
2025 | Journal Article | LibreCat-ID: 61353
K. L. Franzke, W. G. Schmidt, and U. Gerstmann, “Finite-size and relativistic effects onto hyperfine interaction of muonic hydrogen,” Journal of Physics: Conference Series, vol. 3027, no. 1, Art. no. 012001, 2025, doi: 10.1088/1742-6596/3027/1/012001.
LibreCat | DOI
 
[373]
2025 | Conference Paper | LibreCat-ID: 61352
V. Devaraj et al., “Dynamic and Reversible Plasmonic Nanogaps From Isolated Dimer Nanoparticles via Self-Assembly,” 2025, doi: 10.1109/cleo/europe-eqec65582.2025.11109762.
LibreCat | DOI
 
[372]
2025 | Journal Article | LibreCat-ID: 62926
A. Patra et al., “Quantifying Spin Defect Density in hBN via Raman and Photoluminescence Analysis,” Advanced Functional Materials, Art. no. e17851, 2025, doi: 10.1002/adfm.202517851.
LibreCat | DOI
 
[371]
2024 | Journal Article | LibreCat-ID: 61357
M. Krenz, S. Sanna, U. Gerstmann, and W. G. Schmidt, “Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells,” The Journal of Physical Chemistry C, vol. 128, no. 41, pp. 17774–17778, 2024, doi: 10.1021/acs.jpcc.4c05446.
LibreCat | DOI
 
[370]
2024 | Journal Article | LibreCat-ID: 61359
J. Diederich et al., “Ultrafast Electron Dynamics at the P‐rich Indium Phosphide/TiO2 Interface,” Advanced Functional Materials, vol. 34, no. 49, Art. no. 2409455, 2024, doi: 10.1002/adfm.202409455.
LibreCat | DOI
 
[369]
2024 | Journal Article | LibreCat-ID: 60581
I. A. Ruiz Alvarado, C. Dreßler, and W. G. Schmidt, “Band alignment at InP/TiO2 interfaces from density-functional theory,” Journal of Physics: Condensed Matter, vol. 37, no. 7, Art. no. 075001, 2024, doi: 10.1088/1361-648x/ad9725.
LibreCat | DOI
 
[368]
2024 | Journal Article | LibreCat-ID: 54867
T. Hannappel 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, 2024, doi: 10.1002/solr.202301047.
LibreCat | DOI
 
[367]
2024 | Journal Article | LibreCat-ID: 54868
M. Groll 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, 2024, doi: 10.1002/smll.202311635.
LibreCat | DOI
 
[366]
2024 | Journal Article | LibreCat-ID: 60582
J. Diederich et al., “Ultrafast Electron Dynamics at the P‐rich Indium Phosphide/TiO2 Interface,” Advanced Functional Materials, vol. 34, no. 49, 2024, doi: 10.1002/adfm.202409455.
LibreCat | DOI
 
[365]
2024 | Journal Article | LibreCat-ID: 54856
K. Franzke, W. G. Schmidt, and U. Gerstmann, “Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures,” Journal of Physics: Conference Series, vol. 2701, no. 1, Art. no. 012094, 2024, doi: 10.1088/1742-6596/2701/1/012094.
LibreCat | DOI
 
[364]
2024 | Journal Article | LibreCat-ID: 54866
J. Diederich 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, pp. 8949–8960, 2024, doi: 10.1021/jacs.3c12487.
LibreCat | DOI
 
[363]
2024 | Journal Article | LibreCat-ID: 54855
R. Sciotto, I. A. Ruiz Alvarado, and W. G. Schmidt, “Substrate Doping and Defect Influence on P-Rich InP(001):H Surface Properties,” Surfaces, vol. 7, no. 1, pp. 79–87, 2024, doi: 10.3390/surfaces7010006.
LibreCat | DOI
 
[362]
2024 | Journal Article | LibreCat-ID: 54869
H. Pfnür et al., “Atomic wires on substrates: Physics between one and two dimensions,” Surface Science Reports, vol. 79, no. 2, Art. no. 100629, 2024, doi: 10.1016/j.surfrep.2024.100629.
LibreCat | DOI
 
[361]
2024 | Journal Article | LibreCat-ID: 54865
M. Krenz, U. Gerstmann, and W. G. Schmidt, “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface,” Physical Review Letters, vol. 132, no. 7, Art. no. 076201, 2024, doi: 10.1103/physrevlett.132.076201.
LibreCat | DOI
 
[360]
2023 | Journal Article | LibreCat-ID: 47997 | OA
S. Neufeld et al., “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family,” Crystals, vol. 13, no. 10, Art. no. 1423, 2023, doi: 10.3390/cryst13101423.
LibreCat | DOI | Download (ext.)
 
[359]
2023 | Journal Article | LibreCat-ID: 49634
I. A. Ruiz Alvarado, M. A. Zare Pour, T. Hannappel, and W. G. Schmidt, “Structural fingerprints in the reflectance anisotropy of AlInP(001),” Physical Review B, vol. 108, no. 4, Art. no. 045410, 2023, doi: 10.1103/physrevb.108.045410.
LibreCat | DOI
 
[358]
2023 | Journal Article | LibreCat-ID: 54852
S. Neufeld et al., “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family,” Crystals, vol. 13, no. 10, Art. no. 1423, 2023, doi: 10.3390/cryst13101423.
LibreCat | DOI
 
[357]
2023 | Journal Article | LibreCat-ID: 54854
A. Bocchini, Y. Xie, W. G. Schmidt, and U. Gerstmann, “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles,” Crystals, vol. 14, no. 1, Art. no. 5, 2023, doi: 10.3390/cryst14010005.
LibreCat | DOI
 
[356]
2023 | Journal Article | LibreCat-ID: 54853
F. F. Murzakhanov 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, 2023, doi: 10.1063/5.0170099.
LibreCat | DOI
 
[355]
2023 | Journal Article | LibreCat-ID: 54851
M. Rosenthal, T. Biktagirov, W. G. Schmidt, and R. Wilhelm, “Synthesis of new graphene oxide/TiO2 and TiO2/SiO2 nanocomposites and their evaluation as photocatalysts,” Catalysis Science &amp; Technology, vol. 13, no. 15, pp. 4367–4377, 2023, doi: 10.1039/d3cy00461a.
LibreCat | DOI
 
[354]
2023 | Journal Article | LibreCat-ID: 54850
L. Meier and W. G. 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, pp. 1973–1980, 2023, doi: 10.1021/acs.jpcc.2c07316.
LibreCat | DOI
 
[353]
2023 | Journal Article | LibreCat-ID: 43827 | OA
A. Meier, S. Badalov, T. Biktagirov, W. G. Schmidt, and R. Wilhelm, “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation,” Chemistry – A European Journal, vol. 29, no. 22, p. e202203541, 2023, doi: 10.1002/chem.202203541.
LibreCat | Files available | DOI | Download (ext.)
 
[352]
2023 | Journal Article | LibreCat-ID: 45764 | OA
S. Badalov, A. Bocchini, R. Wilhelm, A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT,” Materials Research Express, doi: 10.1088/2053-1591/ace0fa.
LibreCat | Files available | DOI | Download (ext.)
 
[351]
2023 | Conference Paper | LibreCat-ID: 61362
C. Eigner et al., “Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance,” 2023, doi: 10.1364/cleo_at.2023.jw2a.57.
LibreCat | DOI
 
[350]
2023 | Book Chapter | LibreCat-ID: 61360
A. Hajduk et al., “(Photo-)electrochemical reactions on semiconductor surfaces, part B: III-V surfaces–atomic and electronic structure,” in Encyclopedia of Solid-Liquid Interfaces, Elsevier, 2023.
LibreCat | DOI
 
[349]
2022 | Journal Article | LibreCat-ID: 54849
A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons,” physica status solidi (b), vol. 260, no. 2, 2022, doi: 10.1002/pssb.202200453.
LibreCat | DOI
 
[348]
2022 | Journal Article | LibreCat-ID: 37711
M. Krenz, U. Gerstmann, and W. G. Schmidt, “Bound polaron formation in lithium niobate from ab initio molecular dynamics,” Applied Physics A, vol. 128, p. 480, 2022, doi: 10.1007/s00339-022-05577-y.
LibreCat | DOI
 
[347]
2022 | Journal Article | LibreCat-ID: 33484 | OA
L. Padberg et al., “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking,” Crystals, vol. 12, p. 1359, 2022, doi: 10.3390/cryst12101359.
LibreCat | DOI | Download (ext.)
 
[346]
2022 | Journal Article | LibreCat-ID: 26627 | OA
S. Neufeld, A. Schindlmayr, and W. G. Schmidt, “Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4,” Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015002, 2022, doi: 10.1088/2515-7639/ac3384.
LibreCat | Files available | DOI | WoS
 
[345]
2022 | Journal Article | LibreCat-ID: 37656
L. J. Glahn et al., “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties,” physica status solidi (b), vol. 259, no. 11, Art. no. 2200308, 2022, doi: 10.1002/pssb.202200308.
LibreCat | DOI
 
[344]
2022 | Journal Article | LibreCat-ID: 37710
I. A. Ruiz Alvarado and W. G. Schmidt, “Water/InP(001) from Density Functional Theory,” ACS Omega, vol. 7, no. 23, pp. 19355–19364, 2022, doi: 10.1021/acsomega.2c00948.
LibreCat | DOI
 
[343]
2022 | Journal Article | LibreCat-ID: 37681
D. C. Moritz et al., “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water,” ACS Applied Materials &amp; Interfaces, vol. 14, no. 41, pp. 47255–47261, 2022, doi: 10.1021/acsami.2c13352.
LibreCat | DOI
 
[342]
2022 | Journal Article | LibreCat-ID: 37714
M. Karmo, I. A. Ruiz Alvarado, W. G. Schmidt, and E. Runge, “Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen,” ACS Omega, vol. 7, no. 6, pp. 5064–5068, 2022, doi: 10.1021/acsomega.1c06019.
LibreCat | DOI
 
[341]
2022 | Journal Article | LibreCat-ID: 33965 | OA
A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, and W. G. Schmidt, “Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory,” Phys. Rev. Materials, vol. 6, p. 105401, 2022, doi: 10.1103/PhysRevMaterials.6.105401.
LibreCat | Files available | DOI | Download (ext.)
 
[340]
2022 | Journal Article | LibreCat-ID: 31254
A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT,” Phys. Rev. B, vol. 105, p. 205118, 2022, doi: 10.1103/PhysRevB.105.205118.
LibreCat | DOI
 
[339]
2022 | Journal Article | LibreCat-ID: 44088 | OA
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate,” Crystals, vol. 12, no. 11, Art. no. 1586, 2022, doi: 10.3390/cryst12111586.
LibreCat | Files available | DOI | WoS
 
[338]
2022 | Journal Article | LibreCat-ID: 37713
F. F. Murzakhanov et al., “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN,” Nano Letters, vol. 22, no. 7, pp. 2718–2724, 2022, doi: 10.1021/acs.nanolett.1c04610.
LibreCat | DOI
 
[337]
2022 | Book Chapter | LibreCat-ID: 30288
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,” in New Trends in Lithium Niobate: From Bulk to Nanocrystals, G. Corradi and L. Kovács, Eds. Basel: MDPI, 2022, pp. 231–248.
LibreCat | DOI
 
[336]
2021 | Journal Article | LibreCat-ID: 21946 | OA
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,” Crystals, vol. 11, p. 542, 2021, doi: 10.3390/cryst11050542.
LibreCat | Files available | DOI | WoS
 
[335]
2021 | Journal Article | LibreCat-ID: 22310
S. Neufeld, A. Bocchini, and W. G. Schmidt, “Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory,” Physical Review Materials, 2021, doi: 10.1103/physrevmaterials.5.064407.
LibreCat | DOI
 
[334]
2021 | Journal Article | LibreCat-ID: 22008
J. Plaickner, E. Speiser, C. Braun, W. G. Schmidt, N. Esser, and S. Sanna, “Surface localized phonon modes at the Si(553)-Au nanowire system,” Physical Review B, 2021, doi: 10.1103/physrevb.103.115441.
LibreCat | DOI
 
[333]
2021 | Journal Article | LibreCat-ID: 40244
L. Meier and W. G. Schmidt, “GaInP/AlInP(001) Interfaces from Density Functional Theory,” physica status solidi (b), vol. 259, no. 1, Art. no. 2100462, 2021, doi: 10.1002/pssb.202100462.
LibreCat | DOI
 
[332]
2021 | Journal Article | LibreCat-ID: 22009
I. A. Ruiz Alvarado, M. Karmo, E. Runge, and W. G. Schmidt, “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory,” ACS Omega, pp. 6297–6304, 2021, doi: 10.1021/acsomega.0c06019.
LibreCat | DOI
 
[331]
2021 | Journal Article | LibreCat-ID: 24975
M. Franz et al., “Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon,” Nature Chemistry, pp. 828–835, 2021, doi: 10.1038/s41557-021-00721-2.
LibreCat | DOI
 
[330]
2021 | Journal Article | LibreCat-ID: 23418 | OA
A. L. Kozub, A. Schindlmayr, U. Gerstmann, and W. G. Schmidt, “Polaronic enhancement of second-harmonic generation in lithium niobate,” Physical Review B, vol. 104, p. 174110, 2021, doi: 10.1103/PhysRevB.104.174110.
LibreCat | Files available | DOI | WoS | arXiv
 
[329]
2021 | Journal Article | LibreCat-ID: 40250
M. Jain, U. Gerstmann, W. G. Schmidt, and H. Aldahhak, “Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111),” Journal of Computational Chemistry, vol. 43, no. 6, pp. 413–420, 2021, doi: 10.1002/jcc.26801.
LibreCat | DOI
 
[328]
2021 | Journal Article | LibreCat-ID: 29747
H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W. G. Schmidt, and T. Biktagirov, “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC,” Nano Letters, vol. 21, no. 19, pp. 8119–8125, 2021, doi: 10.1021/acs.nanolett.1c02564.
LibreCat | DOI
 
[327]
2021 | Journal Article | LibreCat-ID: 22010
H. Aldahhak et al., “Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy,” Physical Review B, vol. 103, p. 035303, 2021, doi: 10.1103/physrevb.103.035303.
LibreCat | DOI
 
[326]
2020 | Journal Article | LibreCat-ID: 40233
L. Meier, C. Braun, T. Hannappel, and W. G. Schmidt, “Band Alignment at Ga                          x                        In                          1–              x                        P/Al                          y                        In                          1–              y                        P Alloy Interfaces from Hybrid Density Functional Theory Calculations,” physica status solidi (b), vol. 258, no. 2, Art. no. 2000463, 2020, doi: 10.1002/pssb.202000463.
LibreCat | DOI
 
[325]
2020 | Journal Article | LibreCat-ID: 17067
E. Speiser, N. Esser, B. Halbig, J. Geurts, W. G. Schmidt, and S. Sanna, “Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures,” Surface Science Reports, vol. 75, no. 1, Art. no. 100480, 2020, doi: 10.1016/j.surfrep.2020.100480.
LibreCat | DOI
 
[324]
2020 | Journal Article | LibreCat-ID: 19190 | OA
F. Schmidt 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, Art. no. 043002, 2020, doi: 10.1103/PhysRevResearch.2.043002.
LibreCat | Files available | DOI | WoS
 
[323]
2020 | Journal Article | LibreCat-ID: 17066
H. Aldahhak 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, pp. 6090–6102, 2020, doi: 10.1021/acs.jpcc.9b11116.
LibreCat | DOI
 
[322]
2020 | Journal Article | LibreCat-ID: 17069
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “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
 
[321]
2020 | Journal Article | LibreCat-ID: 19194
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “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
 
[320]
2020 | Journal Article | LibreCat-ID: 19193
J. Niederhausen, R. W. MacQueen, K. Lips, H. Aldahhak, W. G. Schmidt, and U. Gerstmann, “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon,” Langmuir, pp. 9099–9113, 2020, doi: 10.1021/acs.langmuir.0c01154.
LibreCat | DOI
 
[319]
2020 | Journal Article | LibreCat-ID: 19654
M. Krenz, U. Gerstmann, and W. G. Schmidt, “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory,” ACS Omega, pp. 24057–24063, 2020, doi: 10.1021/acsomega.0c03483.
LibreCat | DOI
 
[318]
2020 | Journal Article | LibreCat-ID: 17070
M. Navickas 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, pp. 8513–8521, 2020, doi: 10.1039/d0cp01612h.
LibreCat | DOI
 
[317]
2020 | Journal Article | LibreCat-ID: 19189 | OA
S. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory,” Journal of Computational Chemistry, pp. 1921–1930, 2020, doi: 10.1002/jcc.26363.
LibreCat | Files available | DOI | Download (ext.)
 
[316]
2020 | Journal Article | LibreCat-ID: 20682
A. Bocchini, C. Eigner, C. Silberhorn, W. G. Schmidt, and U. Gerstmann, “Understanding gray track formation in KTP: Ti^3+ centers studied from first principles,” Phys. Rev. Materials, vol. 4, p. 124402, 2020, doi: 10.1103/PhysRevMaterials.4.124402.
LibreCat | DOI
 
[315]
2020 | Journal Article | LibreCat-ID: 29744
M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W. G. Schmidt, and R. Wilhelm, “A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide,” RSC Advances, vol. 10, no. 70, pp. 42930–42937, 2020, doi: 10.1039/d0ra08749a.
LibreCat | DOI
 
[314]
2020 | Journal Article | LibreCat-ID: 17068
C. Braun 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
 
[313]
2019 | Journal Article | LibreCat-ID: 10014 | OA
F. Schmidt et al., “Quasiparticle and excitonic effects in the optical response of KNbO3,” Physical Review Materials, vol. 3, no. 5, Art. no. 054401, 2019, doi: 10.1103/PhysRevMaterials.3.054401.
LibreCat | Files available | DOI | WoS
 
[312]
2019 | Journal Article | LibreCat-ID: 29746
C. W. Nicholson 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, Art. no. 155107, 2019, doi: 10.1103/physrevb.99.155107.
LibreCat | DOI
 
[311]
2019 | Journal Article | LibreCat-ID: 10015
C. Dues, W. G. Schmidt, and S. Sanna, “Water Splitting Reaction at Polar Lithium Niobate Surfaces,” ACS Omega, pp. 3850–3859, 2019, doi: 10.1021/acsomega.8b03271.
LibreCat | DOI
 
[310]
2019 | Journal Article | LibreCat-ID: 13365 | OA
S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,” Journal of Physics: Materials, vol. 2, p. 045003, 2019, doi: 10.1088/2515-7639/ab29ba.
LibreCat | Files available | DOI | WoS
 
[309]
2019 | Journal Article | LibreCat-ID: 13429 | OA
A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium vacancies in KTP calculated from first principles,” Journal of Physics: Condensed Matter, vol. 31, p. 385401, 2019, doi: 10.1088/1361-648x/ab295c.
LibreCat | DOI | Download (ext.)
 
[308]
2018 | Journal Article | LibreCat-ID: 10013
C. W. Nicholson et al., “Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition,” Science, pp. 821–825, 2018.
LibreCat | DOI
 
[307]
2018 | Journal Article | LibreCat-ID: 10016
M. Paszkiewicz 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, pp. 6412–6420, 2018.
LibreCat | DOI
 
[306]
2018 | Journal Article | LibreCat-ID: 10019
H. Aldahhak 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, pp. 6787–6797, 2018.
LibreCat | DOI
 
[305]
2018 | Journal Article | LibreCat-ID: 4769
M. Rüsing 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, 2018, doi: 10.1103/physrevmaterials.2.103801.
LibreCat | DOI
 
[304]
2018 | Journal Article | LibreCat-ID: 10018
C. Schmidt et al., “Signatures of transient Wannier-Stark localization in bulk gallium arsenide,” Nature Communications, vol. 9, Art. no. 2890, 2018, doi: 10.1038/s41467-018-05229-x.
LibreCat | DOI
 
[303]
2018 | Journal Article | LibreCat-ID: 13405
P. Müller et al., “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,” Journal of Computational Chemistry, pp. 712–716, 2018, doi: 10.1002/jcc.25641.
LibreCat | DOI
 
[302]
2018 | Journal Article | LibreCat-ID: 13406
Z. Mamiyev 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
 
[301]
2018 | Journal Article | LibreCat-ID: 13403
T. Biktagirov 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.
LibreCat | DOI
 
[300]
2018 | Journal Article | LibreCat-ID: 13404
C. Braun, U. Gerstmann, and W. G. Schmidt, “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
 
[299]
2018 | Journal Article | LibreCat-ID: 13409
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “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
 
[298]
2018 | Journal Article | LibreCat-ID: 13410 | OA
M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “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, 2018.
LibreCat | Files available | DOI | WoS
 
[297]
2018 | Journal Article | LibreCat-ID: 13407
M. Naumova et al., “Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex,” Physical Chemistry Chemical Physics, pp. 6274–6286, 2018, doi: 10.1039/c7cp04880g.
LibreCat | DOI
 
[296]
2018 | Journal Article | LibreCat-ID: 13408
T. Lichtenstein 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
 
[295]
2018 | Journal Article | LibreCat-ID: 13411
B. Halbig 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
 
[294]
2018 | Journal Article | LibreCat-ID: 13413
K. Seino, S. Sanna, and W. G. Schmidt, “Temperature stabilizes rough Au/Ge(001) surface reconstructions,” Surface Science, vol. 667, pp. 101–104, 2018, doi: 10.1016/j.susc.2017.10.005.
LibreCat | DOI
 
[293]
2018 | Journal Article | LibreCat-ID: 13430
T. Lichtenstein 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
 
[292]
2018 | Journal Article | LibreCat-ID: 17065
N. Esser and W. G. Schmidt, “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution,” physica status solidi (b), no. 256, Art. no. 1800314, 2018, doi: 10.1002/pssb.201800314.
LibreCat | DOI
 
[291]
2017 | Journal Article | LibreCat-ID: 10020
M. Landmann, E. Rauls, and W. G. Schmidt, “Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites,” Physical Review B, 2017.
LibreCat | DOI
 
[290]
2017 | Journal Article | LibreCat-ID: 10023 | OA
F. Schmidt 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, Art. no. 3981317, 2017, doi: 10.1155/2017/3981317.
LibreCat | Files available | DOI | WoS
 
[289]
2017 | Journal Article | LibreCat-ID: 10021 | OA
M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 3, Art. no. 034401, 2017, doi: 10.1103/PhysRevMaterials.1.034401.
LibreCat | Files available | DOI | WoS
 
[288]
2017 | Journal Article | LibreCat-ID: 13424
H. Aldahhak 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, pp. 2192–2200, 2017, doi: 10.1021/acs.jpcc.6b09935.
LibreCat | DOI
 
[287]
2017 | Journal Article | LibreCat-ID: 13423
S. Tebi et al., “On-Surface Site-Selective Cyclization of Corrole Radicals,” ACS Nano, pp. 3383–3391, 2017, doi: 10.1021/acsnano.7b00766.
LibreCat | DOI
 
[286]
2017 | Journal Article | LibreCat-ID: 13426
F. Edler 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
 
[285]
2017 | Journal Article | LibreCat-ID: 13427
D. Nozaki, A. Lücke, and W. G. Schmidt, “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing,” The Journal of Physical Chemistry Letters, pp. 727–732, 2017, doi: 10.1021/acs.jpclett.6b02989.
LibreCat | DOI
 
[284]
2017 | Journal Article | LibreCat-ID: 13425
M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance calculations for hydrogenated Si surfaces,” Physical Review B, vol. 95, no. 12, 2017, doi: 10.1103/physrevb.95.125310.
LibreCat | DOI
 
[283]
2017 | Journal Article | LibreCat-ID: 13416 | OA
M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 5, Art. no. 054406, 2017, doi: 10.1103/PhysRevMaterials.1.054406.
LibreCat | Files available | DOI | WoS
 
[282]
2017 | Journal Article | LibreCat-ID: 13419
T. Frigge et al., “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” Nature, vol. 544, pp. 207–211, 2017, doi: 10.1038/nature21432.
LibreCat | DOI
 
[281]
2017 | Journal Article | LibreCat-ID: 13421
M. Landmann, E. Rauls, and W. G. Schmidt, “Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites,” Physical Review B, vol. 95, no. 15, 2017, doi: 10.1103/physrevb.95.155310.
LibreCat | DOI
 
[280]
2017 | Journal Article | LibreCat-ID: 13415
C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, and W. G. Schmidt, “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.
LibreCat | DOI
 
[279]
2017 | Journal Article | LibreCat-ID: 13422
M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W. G. Schmidt, and S. Herres-Pawlis, “[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus,” Journal of Computational Chemistry, pp. 1752–1761, 2017, doi: 10.1002/jcc.24798.
LibreCat | DOI
 
[278]
2017 | Journal Article | LibreCat-ID: 13417
A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017, doi: 10.1002/jcc.24878.
LibreCat | DOI
 
[277]
2017 | Journal Article | LibreCat-ID: 13414
A. Riefer and W. G. 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.
LibreCat | DOI
 
[276]
2017 | Journal Article | LibreCat-ID: 13420
D. Nozaki and W. G. Schmidt, “Current density analysis of electron transport through molecular wires in open quantum systems,” Journal of Computational Chemistry, vol. 38, pp. 1685–1692, 2017, doi: 10.1002/jcc.24812.
LibreCat | DOI
 
[275]
2017 | Journal Article | LibreCat-ID: 13418
S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,” Journal of Physics: Condensed Matter, Art. no. 413001, 2017, doi: 10.1088/1361-648x/aa818d.
LibreCat | DOI
 
[274]
2017 | Journal Article | LibreCat-ID: 13412
D. D. Konieczna, H. Biller, M. Witte, W. G. Schmidt, A. Neuba, and R. Wilhelm, “New pyridinium based ionic dyes for the hydrogen evolution reaction,” Tetrahedron, pp. 142–149, 2017, doi: 10.1016/j.tet.2017.11.053.
LibreCat | DOI
 
[273]
2017 | Journal Article | LibreCat-ID: 7481
A. Riefer et al., “Zn–VI quasiparticle gaps and optical spectra from many-body calculations,” Journal of Physics: Condensed Matter, vol. 29, no. 21, Art. no. 215702, 2017, doi: 10.1088/1361-648x/aa6b2a.
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[272]
2016 | Journal Article | LibreCat-ID: 10026
M. Rüsing et al., “Vibrational properties of LiNb1−xTaxO3 mixed crystals,” Physical Review B, 2016, doi: 10.1103/physrevb.93.184305.
LibreCat | DOI
 
[271]
2016 | Journal Article | LibreCat-ID: 10024 | OA
A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects,” Physical Review B, vol. 93, no. 7, Art. no. 075205, 2016, doi: 10.1103/PhysRevB.93.075205.
LibreCat | Files available | DOI | WoS
 
[270]
2016 | Journal Article | LibreCat-ID: 10025
M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles,” Physica Status Solidi B, vol. 253, no. 4, pp. 683–689, 2016, doi: 10.1002/pssb.201552576.
LibreCat | Files available | DOI | WoS
 
[269]
2016 | Journal Article | LibreCat-ID: 13492
S. Tebi et al., “Manipulation resolves non-trivial structure of corrole monolayer on Ag(111),” Nanotechnology, vol. 27, Art. no. 025704, 2016, doi: 10.1088/0957-4484/27/2/025704.
LibreCat | DOI
 
[268]
2016 | Journal Article | LibreCat-ID: 13491
W. Schöfberger et al., “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water,” Angewandte Chemie International Edition, pp. 2350–2355, 2016, doi: 10.1002/anie.201508404.
LibreCat | DOI
 
[267]
2016 | Journal Article | LibreCat-ID: 13476
N. J. Vollmers et al., “Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State,” Inorganic Chemistry, vol. 55, pp. 11694–11706, 2016, doi: 10.1021/acs.inorgchem.6b01704.
LibreCat | DOI
 
[266]
2016 | Journal Article | LibreCat-ID: 13477
M. Witte et al., “Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, no. 23–24, pp. 2181–2192, 2016, doi: 10.1002/jcc.24439.
LibreCat | DOI
 
[265]
2016 | Journal Article | LibreCat-ID: 13479
A. Lücke 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, pp. 5572–5580, 2016, doi: 10.1021/acs.jpcb.6b03598.
LibreCat | DOI
 
[264]
2016 | Journal Article | LibreCat-ID: 13480
A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W. G. Schmidt, and M. Sokolowski, “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces,” The Journal of Physical Chemistry C, vol. 10, pp. 11926–11937, 2016, doi: 10.1021/acs.jpcc.6b01956.
LibreCat | DOI
 
[263]
2016 | Journal Article | LibreCat-ID: 13485
S. Sanna 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
 
[262]
2016 | Journal Article | LibreCat-ID: 13487
M. Witte, U. Gerstmann, A. Neuba, G. Henkel, and W. G. Schmidt, “Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, pp. 1005–1018, 2016, doi: 10.1002/jcc.24289.
LibreCat | DOI
 
[261]
2016 | Journal Article | LibreCat-ID: 13481
E. Jeckelmann, S. Sanna, W. G. Schmidt, E. Speiser, and N. Esser, “Grand canonical Peierls transition in In/Si(111),” Physical Review B, vol. 93, no. 24, 2016, doi: 10.1103/physrevb.93.241407.
LibreCat | DOI
 
[260]
2016 | Journal Article | LibreCat-ID: 13478
E. Speiser, N. Esser, S. Wippermann, and W. G. Schmidt, “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.
LibreCat | DOI
 
[259]
2016 | Journal Article | LibreCat-ID: 13488
I. Miccoli et al., “Atomic size effects studied by transport in single silicide nanowires,” Physical Review B, 2016, doi: 10.1103/physrevb.93.125412.
LibreCat | DOI
 
[258]
2016 | Journal Article | LibreCat-ID: 13458
M. Liebhaber 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
 
[257]
2016 | Journal Article | LibreCat-ID: 13459
A. Paulheim 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, pp. 32891–32902, 2016, doi: 10.1039/c6cp05661j.
LibreCat | DOI
 
[256]
2016 | Journal Article | LibreCat-ID: 13475
F. Timmer 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
 
[255]
2016 | Journal Article | LibreCat-ID: 13815
A. Paulheim 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, pp. 32891–32902, 2016, doi: 10.1039/c6cp05661j.
LibreCat | DOI
 
[254]
2016 | Journal Article | LibreCat-ID: 13816
H. W. Yeom, D. M. Oh, S. Wippermann, and W. G. Schmidt, “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array,” ACS Nano, vol. 10, pp. 810–814, 2016, doi: 10.1021/acsnano.5b05925.
LibreCat | DOI
 
[253]
2015 | Journal Article | LibreCat-ID: 10027
M. Landmann, E. Rauls, W. G. Schmidt, M. D. Neumann, E. Speiser, and N. Esser, “GaNm-plane: Atomic structure, surface bands, and optical response,” Physical Review B, 2015.
LibreCat | DOI
 
[252]
2015 | Journal Article | LibreCat-ID: 10029
C. Braun, S. Sanna, and W. G. Schmidt, “Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces,” The Journal of Physical Chemistry C, pp. 9342–9346, 2015.
LibreCat | DOI
 
[251]
2015 | Journal Article | LibreCat-ID: 10031
Y. Li, W. G. Schmidt, and S. Sanna, “Defect complexes in congruentLiNbO3and their optical signatures,” Physical Review B, 2015.
LibreCat | DOI
 
[250]
2015 | Journal Article | LibreCat-ID: 10033
S. Sanna, C. Dues, and W. G. Schmidt, “Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles,” Computational Materials Science, pp. 145–150, 2015.
LibreCat | DOI
 
[249]
2015 | Journal Article | LibreCat-ID: 4332
S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, and W. G. Schmidt, “Raman scattering efficiency in LiTaO3 and LiNbO3 crystals,” Physical Review B, vol. 91, no. 22, 2015, doi: 10.1103/physrevb.91.224302.
LibreCat | DOI
 
[248]
2015 | Journal Article | LibreCat-ID: 10030
M. Friedrich, A. Riefer, S. Sanna, W. G. Schmidt, and A. Schindlmayr, “Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory,” Journal of Physics: Condensed Matter, vol. 27, no. 38, Art. no. 385402, 2015, doi: 10.1088/0953-8984/27/38/385402.
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[247]
2015 | Journal Article | LibreCat-ID: 13493
S. Müllegger 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
 
[246]
2015 | Journal Article | LibreCat-ID: 13496
F. Edler 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
 
[245]
2015 | Journal Article | LibreCat-ID: 13495
H. Aldahhak, E. Rauls, and W. G. Schmidt, “Diindenoperylene adsorption on Cu(111) studied with density-functional theory,” Surface Science, pp. 260–265, 2015, doi: 10.1016/j.susc.2015.03.007.
LibreCat | DOI
 
[244]
2015 | Journal Article | LibreCat-ID: 13494
H. Aldahhak, W. G. Schmidt, and E. Rauls, “Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces,” Surface Science, pp. 278–281, 2015, doi: 10.1016/j.susc.2015.01.013.
LibreCat | DOI
 
[243]
2015 | Journal Article | LibreCat-ID: 13502
C. Klein 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.
LibreCat | DOI
 
[242]
2015 | Journal Article | LibreCat-ID: 13504
S. Sanna, C. Dues, and W. G. Schmidt, “Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles,” Computational Materials Science, vol. 103, pp. 145–150, 2015, doi: 10.1016/j.commatsci.2015.03.025.
LibreCat | DOI
 
[241]
2015 | Journal Article | LibreCat-ID: 13505
H. Aldahhak, S. Matencio, E. Barrena, C. Ocal, W. G. Schmidt, and E. Rauls, “Structure formation in diindenoperylene thin films on copper(111),” Physical Chemistry Chemical Physics, vol. 17, pp. 8776–8783, 2015, doi: 10.1039/c4cp05271d.
LibreCat | DOI
 
[240]
2015 | Journal Article | LibreCat-ID: 13506
A. Sanson 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
 
[239]
2015 | Journal Article | LibreCat-ID: 13500
A. Lücke, W. G. Schmidt, E. Rauls, F. Ortmann, and U. Gerstmann, “Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT,” The Journal of Physical Chemistry B, vol. 119, pp. 6481–6491, 2015, doi: 10.1021/acs.jpcb.5b03615.
LibreCat | DOI
 
[238]
2015 | Journal Article | LibreCat-ID: 13503
H. Aldahhak, S. Matencio, E. Barrena, C. Ocal, W. G. Schmidt, and E. Rauls, “Structure formation in diindenoperylene thin films on copper(111),” Physical Chemistry Chemical Physics, vol. 17, pp. 8776–8783, 2015, doi: 10.1039/c4cp05271d.
LibreCat | DOI
 
[237]
2015 | Journal Article | LibreCat-ID: 13499
P. Thissen 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, pp. 16947–16953, 2015, doi: 10.1021/acs.jpcc.5b03816.
LibreCat | DOI
 
[236]
2015 | Journal Article | LibreCat-ID: 13507
M. Landmann, E. Rauls, W. G. Schmidt, M. D. Neumann, E. Speiser, and N. Esser, “GaNm-plane: Atomic structure, surface bands, and optical response,” Physical Review B, vol. 91, 2015, doi: 10.1103/physrevb.91.035302.
LibreCat | DOI
 
[235]
2015 | Journal Article | LibreCat-ID: 13498
M. Rohrmüller, A. Hoffmann, C. Thierfelder, S. Herres-Pawlis, and W. G. Schmidt, “The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†,” Journal of Computational Chemistry, vol. 36, no. 21–22, pp. 1672–1685, 2015, doi: 10.1002/jcc.23983.
LibreCat | DOI
 
[234]
2015 | Journal Article | LibreCat-ID: 13497
A. Baghbanpourasl et al., “Water adsorbate influence on the Cu(110) surface optical response,” Surface Science, vol. 641, pp. 231–236, 2015, doi: 10.1016/j.susc.2015.07.020.
LibreCat | DOI
 
[233]
2015 | Journal Article | LibreCat-ID: 13818
A. Neuba, M. Rohrmüller, R. Hölscher, W. G. Schmidt, and G. Henkel, “A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry,” Inorganica Chimica Acta, vol. 430, pp. 225–238, 2015, doi: 10.1016/j.ica.2015.03.015.
LibreCat | DOI
 
[232]
2014 | Journal Article | LibreCat-ID: 10035
Y. Li, S. Sanna, and W. G. Schmidt, “Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model,” The Journal of Chemical Physics, 2014.
LibreCat | DOI
 
[231]
2014 | Journal Article | LibreCat-ID: 10036
R. Hölscher, W. G. Schmidt, and S. Sanna, “Modeling LiNbO3 Surfaces at Ambient Conditions,” The Journal of Physical Chemistry C, pp. 10213–10220, 2014, doi: 10.1021/jp502936f.
LibreCat | DOI
 
[230]
2014 | Journal Article | LibreCat-ID: 13510
A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W. G. Schmidt, and S. Herres-Pawlis, “Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II),” Journal of Computational Chemistry, vol. 35, no. 29–30, pp. 2146–2161, 2014, doi: 10.1002/jcc.23740.
LibreCat | DOI
 
[229]
2014 | Journal Article | LibreCat-ID: 13509
D. M. Oh, S. Wippermann, W. G. Schmidt, and H. W. Yeom, “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
 
[228]
2014 | Journal Article | LibreCat-ID: 13511
M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, and W. G. Schmidt, “The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides,” Journal of Physics: Condensed Matter, vol. 26, Art. no. 253201, 2014, doi: 10.1088/0953-8984/26/25/253201.
LibreCat | DOI
 
[227]
2014 | Journal Article | LibreCat-ID: 13513
U. Gerstmann, N. J. Vollmers, A. Lücke, M. Babilon, and W. G. Schmidt, “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.
LibreCat | DOI
 
[226]
2014 | Journal Article | LibreCat-ID: 13516
S. Sanna, W. G. Schmidt, S. Rode, S. Klassen, and A. Kühnle, “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
 
[225]
2014 | Journal Article | LibreCat-ID: 13514
Y. Li, W. G. Schmidt, and S. Sanna, “IntrinsicLiNbO3point defects from hybrid density functional calculations,” Physical Review B, vol. 89, no. 9, 2014, doi: 10.1103/physrevb.89.094111.
LibreCat | DOI
 
[224]
2014 | Journal Article | LibreCat-ID: 13512
S. Sanna, W. G. Schmidt, and P. Thissen, “Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001),” The Journal of Physical Chemistry C, vol. 118, pp. 8007–8013, 2014, doi: 10.1021/jp500170t.
LibreCat | DOI
 
[223]
2014 | Journal Article | LibreCat-ID: 13515
S. Sanna, R. Hölscher, and W. G. Schmidt, “Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge,” Applied Surface Science, pp. 70–78, 2014, doi: 10.1016/j.apsusc.2014.01.104.
LibreCat | DOI
 
[222]
2014 | Journal Article | LibreCat-ID: 13508
Q. Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, and W. G. Schmidt, “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface,” The Journal of Physical Chemistry C, vol. 118, pp. 29911–29918, 2014, doi: 10.1021/jp509663s.
LibreCat | DOI
 
[221]
2013 | Journal Article | LibreCat-ID: 13520
S. Sanna et al., “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals,” Ferroelectrics, vol. 447, no. 1, pp. 63–68, 2013, doi: 10.1080/00150193.2013.821893.
LibreCat | DOI
 
[220]
2013 | Journal Article | LibreCat-ID: 13524
M. Landmann 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
 
[219]
2013 | Journal Article | LibreCat-ID: 13517
A. Jesser, M. Rohrmüller, W. G. Schmidt, and S. Herres-Pawlis, “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, pp. 1–17, 2013, doi: 10.1002/jcc.23449.
LibreCat | DOI
 
[218]
2013 | Journal Article | LibreCat-ID: 13521
S. Sanna 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.
LibreCat | DOI
 
[217]
2013 | Journal Article | LibreCat-ID: 13523
R. C. Longo, K. Cho, W. G. Schmidt, Y. J. Chabal, and P. Thissen, “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations,” Advanced Functional Materials, vol. 23, pp. 3471–3477, 2013, doi: 10.1002/adfm.201202808.
LibreCat | DOI
 
[216]
2013 | Journal Article | LibreCat-ID: 13522
H. Aldahhak, W. G. Schmidt, and E. Rauls, “Adsorption of PTCDA on NaCl(100) and KCl(100),” Surface Science, vol. 617, pp. 242–248, 2013, doi: 10.1016/j.susc.2013.08.003.
LibreCat | DOI
 
[215]
2013 | Journal Article | LibreCat-ID: 13518
T. Frigge et al., “Friggeet al.Reply:,” Physical Review Letters, vol. 111, p. 149602, 2013, doi: 10.1103/physrevlett.111.149602.
LibreCat | DOI
 
[214]
2013 | Journal Article | LibreCat-ID: 13519
A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations,” Ferroelectrics, vol. 447, pp. 78–85, 2013, doi: 10.1080/00150193.2013.821904.
LibreCat | DOI
 
[213]
2013 | Journal Article | LibreCat-ID: 13528
B. M. George 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.
LibreCat | DOI
 
[212]
2013 | Journal Article | LibreCat-ID: 13527
M. Rohrmüller, S. Herres-Pawlis, M. Witte, and W. G. Schmidt, “Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory,” Journal of Computational Chemistry, vol. 34, pp. 1035–1045, 2013, doi: 10.1002/jcc.23230.
LibreCat | DOI
 
[211]
2013 | Journal Article | LibreCat-ID: 13525 | OA
A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response of stoichiometric and congruent lithium niobate from first-principles calculations,” Physical Review B, vol. 87, no. 19, Art. no. 195208, 2013, doi: 10.1103/PhysRevB.87.195208.
LibreCat | Files available | DOI | WoS
 
[210]
2013 | Journal Article | LibreCat-ID: 13526
J. Eberhard 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, Art. no. 4225, 2013, doi: 10.1039/c2ce26388b.
LibreCat | DOI
 
[209]
2013 | Journal Article | LibreCat-ID: 13819
A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations,” Ferroelectrics, vol. 447, pp. 78–85, 2013, doi: 10.1080/00150193.2013.821904.
LibreCat | DOI
 
[208]
2013 | Book Chapter | LibreCat-ID: 18475
A. Riefer et al., “Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations,” in High Performance Computing in Science and Engineering ‘13, W. E. Nagel, D. H. Kröner, and M. M. Resch, Eds. Cham: Springer, 2013, pp. 93–104.
LibreCat | Files available | DOI | WoS
 
[207]
2012 | Journal Article | LibreCat-ID: 13546
A. Riefer, E. Rauls, W. G. Schmidt, J. Eberhard, I. Stoll, and J. Mattay, “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
 
[206]
2012 | Journal Article | LibreCat-ID: 13545
M. Landmann, E. Rauls, and W. G. Schmidt, “The electronic structure and optical response of rutile, anatase and brookite TiO2,” Journal of Physics: Condensed Matter, vol. 24, Art. no. 195503, 2012, doi: 10.1088/0953-8984/24/19/195503.
LibreCat | DOI
 
[205]
2012 | Journal Article | LibreCat-ID: 13548
P. Thissen, V. Thissen, S. Wippermann, Y. J. Chabal, G. Grundmeier, and W. G. Schmidt, “pH-dependent structure and energetics of H2O/MgO(100),” Surface Science, vol. 606, pp. 902–907, 2012, doi: 10.1016/j.susc.2012.01.018.
LibreCat | DOI
 
[204]
2012 | Journal Article | LibreCat-ID: 13542
P. Thissen et al., “Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces,” Journal of the American Chemical Society, vol. 134, pp. 8869–8874, 2012, doi: 10.1021/ja300270w.
LibreCat | DOI
 
[203]
2012 | Journal Article | LibreCat-ID: 13543
E. Rauls, W. G. Schmidt, T. Pertram, and K. Wandelt, “Interplay between metal-free phthalocyanine molecules and Au(110) substrates,” Surface Science, vol. 606, pp. 1120–1125, 2012, doi: 10.1016/j.susc.2012.03.010.
LibreCat | DOI
 
[202]
2012 | Journal Article | LibreCat-ID: 13560
R. Hölscher, S. Sanna, and W. G. Schmidt, “Adsorption of OH and H at the LiNbO3(0001) surface,” physica status solidi (c), vol. 9, no. 6, pp. 1361–1365, 2012, doi: 10.1002/pssc.201100534.
LibreCat | DOI
 
[201]
2012 | Journal Article | LibreCat-ID: 13539
S. Rode 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
 
[200]
2012 | Journal Article | LibreCat-ID: 13534
S. Wall 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
 
[199]
2012 | Journal Article | LibreCat-ID: 13536
A. Riefer, S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Linear and nonlinear optical response of LiNbO3 calculated from first principles,” IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control, vol. 59, no. 9, pp. 1929–1933, 2012, doi: 10.1109/tuffc.2012.2409.
LibreCat | DOI
 
[198]
2012 | Journal Article | LibreCat-ID: 13541
M. Landmann, T. Köhler, S. Köppen, E. Rauls, T. Frauenheim, and W. G. Schmidt, “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
 
[197]
2012 | Journal Article | LibreCat-ID: 13531
C. Schmidt, T. Breuer, S. Wippermann, W. G. Schmidt, and G. Witte, “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals,” The Journal of Physical Chemistry C, vol. 116, pp. 24098–24106, 2012, doi: 10.1021/jp307316r.
LibreCat | DOI
 
[196]
2012 | Journal Article | LibreCat-ID: 13535
S. Sanna and W. G. Schmidt, “Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics,” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, vol. 59, no. 9, pp. 1925–1928, 2012, doi: 10.1109/tuffc.2012.2408.
LibreCat | DOI
 
[195]
2012 | Journal Article | LibreCat-ID: 13538
A. Riefer, S. Sanna, and W. G. Schmidt, “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
 
[194]
2012 | Journal Article | LibreCat-ID: 13820
W. G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and U. Gerstmann, “In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition,” physica status solidi (b), vol. 249, no. 2, pp. 343–359, 2012, doi: 10.1002/pssb.201100457.
LibreCat | DOI
 
[193]
2012 | Journal Article | LibreCat-ID: 4136
F. Zirkelbach, B. Stritzker, K. Nordlund, W. G. Schmidt, E. Rauls, and J. K. N. Lindner, “First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon,” physica status solidi (c), vol. 9, no. 10–11, pp. 1968–1973, 2012, doi: 10.1002/pssc.201200198.
LibreCat | Files available | DOI
 
[192]
2011 | Journal Article | LibreCat-ID: 13565
S. Müllegger et al., “Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System,” ACS Nano, vol. 5, no. 8, pp. 6480–6486, 2011, doi: 10.1021/nn201708c.
LibreCat | DOI
 
[191]
2011 | Journal Article | LibreCat-ID: 13566
F. Hoehne 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
 
[190]
2011 | Journal Article | LibreCat-ID: 13568
C. Mietze 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
 
[189]
2011 | Journal Article | LibreCat-ID: 13570
S. Müllegger 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
 
[188]
2011 | Journal Article | LibreCat-ID: 13567
A. Konopka et al., “Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors,” Optical Materials, vol. 33, pp. 1041–1044, 2011, doi: 10.1016/j.optmat.2010.12.005.
LibreCat | DOI
 
[187]
2011 | Journal Article | LibreCat-ID: 13571
C. Thierfelder, M. Witte, S. Blankenburg, E. Rauls, and W. G. Schmidt, “Methane adsorption on graphene from first principles including dispersion interaction,” Surface Science, vol. 605, pp. 746–749, 2011, doi: 10.1016/j.susc.2011.01.012.
LibreCat | DOI
 
[186]
2011 | Journal Article | LibreCat-ID: 13569
P. P. Favero, A. C. Ferraz, W. G. Schmidt, and R. Miotto, “Driving forces for the adsorption of cyclopentene on InP(001),” Surface Science, vol. 605, pp. 824–830, 2011, doi: 10.1016/j.susc.2011.01.027.
LibreCat | DOI
 
[185]
2011 | Journal Article | LibreCat-ID: 13563
W. G. Schmidt, M. Babilon, C. Thierfelder, S. Sanna, and S. Wippermann, “Influence of Na adsorption on the quantum conductance and metal-insulator transition of the In-Si(111)(4×1)–(8×2) nanowire array,” Physical Review B, vol. 84, no. 11, 2011, doi: 10.1103/physrevb.84.115416.
LibreCat | DOI
 
[184]
2011 | Journal Article | LibreCat-ID: 13561
G. Berth, W. Hahn, V. Wiedemeier, A. Zrenner, S. Sanna, and W. G. Schmidt, “Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy,” Ferroelectrics, vol. 420, pp. 44–48, 2011, doi: 10.1080/00150193.2011.594774.
LibreCat | DOI
 
[183]
2011 | Journal Article | LibreCat-ID: 13564
L. S. dos Santos, W. G. Schmidt, and E. Rauls, “Group-VII point defects in ZnSe,” Physical Review B, vol. 84, no. 11, 2011, doi: 10.1103/physrevb.84.115201.
LibreCat | DOI
 
[182]
2011 | Journal Article | LibreCat-ID: 13825
S. Sanna, C. Thierfelder, S. Wippermann, T. P. Sinha, and W. G. Schmidt, “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
 
[181]
2011 | Journal Article | LibreCat-ID: 13823
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Vibrational properties of the LiNbO3 z-surfaces,” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, vol. 58, no. 9, pp. 1751–1756, 2011, doi: 10.1109/tuffc.2011.2012.
LibreCat | DOI
 
[180]
2011 | Journal Article | LibreCat-ID: 13824
F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls, “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
 
[179]
2011 | Journal Article | LibreCat-ID: 4543
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Localised Phonon Modes at LiNbO3(0001) Surfaces,” Ferroelectrics, vol. 419, no. 1, pp. 1–8, 2011, doi: 10.1080/00150193.2011.594396.
LibreCat | DOI
 
[178]
2010 | Journal Article | LibreCat-ID: 13581
S. Wippermann et al., “Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles,” physica status solidi (c), vol. 7, no. 2, pp. 133–136, 2010, doi: 10.1002/pssc.200982413.
LibreCat | DOI
 
[177]
2010 | Journal Article | LibreCat-ID: 13573
C. Thierfelder, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Do we know the band gap of lithium niobate?,” Physica Status Solidi C, vol. 7, no. 2, pp. 362–365, 2010, doi: 10.1002/pssc.200982473.
LibreCat | Files available | DOI | WoS
 
[176]
2010 | Journal Article | LibreCat-ID: 13574
U. Gerstmann, M. Rohrmüller, F. Mauri, and W. G. Schmidt, “Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces,” physica status solidi (c), vol. 7, no. 2, pp. 157–160, 2010, doi: 10.1002/pssc.200982462.
LibreCat | DOI
 
[175]
2010 | Journal Article | LibreCat-ID: 13656
C. Bihler et al., “Manganese-hydrogen complexes inGa1−xMnxN,” Physical Review B, vol. 80, no. 20, 2010, doi: 10.1103/physrevb.80.205205.
LibreCat | DOI
 
[174]
2010 | Journal Article | LibreCat-ID: 13839
S. Blankenburg and W. G. Schmidt, “Temperature dependent stability of self-assembled molecular rows,” physica status solidi (c), vol. 7, no. 2, pp. 415–417, 2010, doi: 10.1002/pssc.200982460.
LibreCat | DOI
 
[173]
2010 | Journal Article | LibreCat-ID: 13838
S. Sanna and W. G. Schmidt, “GaN growth on LiNbO3 (0001) - a first-principles simulation,” physica status solidi (c), vol. 7, no. 7–8, pp. 2272–2274, 2010, doi: 10.1002/pssc.200983649.
LibreCat | DOI
 
[172]
2010 | Journal Article | LibreCat-ID: 13837
A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann, “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC,” Materials Science Forum, vol. 645–648, pp. 403–406, 2010, doi: 10.4028/www.scientific.net/msf.645-648.403.
LibreCat | DOI
 
[171]
2010 | Journal Article | LibreCat-ID: 13843
S. Wippermann, W. G. Schmidt, P. Thissen, and G. Grundmeier, “Dissociative and molecular adsorption of water onα-Al2O3(0001),” physica status solidi (c), vol. 7, no. 2, pp. 137–140, 2010, doi: 10.1002/pssc.200982423.
LibreCat | DOI
 
[170]
2010 | Journal Article | LibreCat-ID: 13836
E. Rauls, S. Blankenburg, and W. G. Schmidt, “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
 
[169]
2010 | Journal Article | LibreCat-ID: 13842
S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Ab initio investigation of the LiNbO3(0001) surface,” physica status solidi (c), vol. 7, no. 2, pp. 145–148, 2010, doi: 10.1002/pssc.200982456.
LibreCat | DOI
 
[168]
2010 | Journal Article | LibreCat-ID: 13841
S. Blankenburg, E. Rauls, and W. G. Schmidt, “The physics of highly ordered molecular rows,” physica status solidi (c), vol. 7, no. 2, pp. 153–156, 2010, doi: 10.1002/pssc.200982459.
LibreCat | DOI
 
[167]
2010 | Journal Article | LibreCat-ID: 13835
A. Scholle et al., “Magnetic characterization of conductance electrons in GaN,” physica status solidi (b), vol. 247, no. 7, pp. 1728–1731, 2010, doi: 10.1002/pssb.200983582.
LibreCat | DOI
 
[166]
2010 | Journal Article | LibreCat-ID: 13831
E. Speiser 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, pp. 2033–2039, 2010, doi: 10.1002/pssb.200983961.
LibreCat | DOI
 
[165]
2010 | Journal Article | LibreCat-ID: 13832
C. Thierfelder and W. G. 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
 
[164]
2010 | Journal Article | LibreCat-ID: 13829
A. V. Krivosheeva, S. Sanna, and W. G. Schmidt, “First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2),” Computational Materials Science, vol. 49, no. 4, pp. 895–898, 2010, doi: 10.1016/j.commatsci.2010.06.043.
LibreCat | DOI
 
[163]
2010 | Journal Article | LibreCat-ID: 13827
S. Wippermann and W. G. 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
 
[162]
2010 | Journal Article | LibreCat-ID: 13828
F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls, “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
 
[161]
2010 | Journal Article | LibreCat-ID: 13833
S. Sanna and W. G. 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
 
[160]
2010 | Journal Article | LibreCat-ID: 13830
E. Rauls, J. Wiebe, and W. G. Schmidt, “Understanding the cubic AlN growth plane from first principles,” Journal of Crystal Growth, vol. 312, pp. 2892–2895, 2010, doi: 10.1016/j.jcrysgro.2010.07.027.
LibreCat | DOI
 
[159]
2010 | Journal Article | LibreCat-ID: 13834
S. Sanna and W. G. Schmidt, “GaN/LiNbO3 (0001) interface formation calculated from first-principles,” Applied Surface Science, vol. 256, pp. 5740–5743, 2010, doi: 10.1016/j.apsusc.2010.03.098.
LibreCat | DOI
 
[158]
2010 | Journal Article | LibreCat-ID: 13826
S. Blankenburg, E. Rauls, and W. G. Schmidt, “Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization,” The Journal of Physical Chemistry Letters, vol. 1, pp. 3266–3270, 2010, doi: 10.1021/jz101389u.
LibreCat | DOI
 
[157]
2009 | Journal Article | LibreCat-ID: 13580
S. Wippermann, W. G. Schmidt, P. Thissen, and G. Grundmeier, “Dissociative and molecular adsorption of water onα-Al2O3(0001),” physica status solidi (c), vol. 7, no. 2, pp. 137–140, 2009, doi: 10.1002/pssc.200982423.
LibreCat | DOI
 
[156]
2009 | Journal Article | LibreCat-ID: 13583
A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann, “Vacancy clusters created via room temperature irradiation in 6H-SiC,” Physica B: Condensed Matter, vol. 404, pp. 4742–4744, 2009, doi: 10.1016/j.physb.2009.08.123.
LibreCat | DOI
 
[155]
2009 | Journal Article | LibreCat-ID: 13579
S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Ab initioinvestigation of the LiNbO3(0001) surface,” physica status solidi (c), vol. 7, no. 2, pp. 145–148, 2009, doi: 10.1002/pssc.200982456.
LibreCat | DOI
 
[154]
2009 | Journal Article | LibreCat-ID: 13577
S. Blankenburg, E. Rauls, and W. G. Schmidt, “The physics of highly ordered molecular rows,” physica status solidi (c), vol. 7, no. 2, pp. 153–156, 2009, doi: 10.1002/pssc.200982459.
LibreCat | DOI
 
[153]
2009 | Journal Article | LibreCat-ID: 13578
S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Ab initioinvestigation of the LiNbO3(0001) surface,” physica status solidi (c), pp. 145–148, 2009, doi: 10.1002/pssc.200982456.
LibreCat | DOI
 
[152]
2009 | Journal Article | LibreCat-ID: 13576
S. Blankenburg, E. Rauls, and W. G. Schmidt, “The physics of highly ordered molecular rows,” physica status solidi (c), pp. 153–156, 2009, doi: 10.1002/pssc.200982459.
LibreCat | DOI
 
[151]
2009 | Journal Article | LibreCat-ID: 13665
M. Landmann, E. Rauls, and W. G. Schmidt, “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
 
[150]
2009 | Journal Article | LibreCat-ID: 13662
S. Blankenburg and W. G. Schmidt, “Glutamic acid adsorbed on Ag(110): direct and indirect molecular interactions,” Journal of Physics: Condensed Matter, vol. 21, Art. no. 185001, 2009, doi: 10.1088/0953-8984/21/18/185001.
LibreCat | DOI
 
[149]
2009 | Journal Article | LibreCat-ID: 13659
S. Blankenburg, E. Rauls, and W. G. Schmidt, “Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures,” The Journal of Physical Chemistry C, vol. 113, pp. 12653–12657, 2009, doi: 10.1021/jp902337p.
LibreCat | DOI
 
[148]
2009 | Journal Article | LibreCat-ID: 13664
B. Lange et al., “Water adsorption on hydrogenated Si(111) surfaces,” Surface Science, vol. 603, pp. 60–64, 2009, doi: 10.1016/j.susc.2008.10.030.
LibreCat | DOI
 
[147]
2009 | Journal Article | LibreCat-ID: 13661
M. Landmann, E. Rauls, and W. G. Schmidt, “Chainlike Au−O Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles,” The Journal of Physical Chemistry C, vol. 113, pp. 5690–5699, 2009, doi: 10.1021/jp810581s.
LibreCat | DOI
 
[146]
2009 | Journal Article | LibreCat-ID: 13660
S. Chandola 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
 
[145]
2009 | Journal Article | LibreCat-ID: 13658
R. Passmann 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
 
[144]
2009 | Journal Article | LibreCat-ID: 13657
S. Sanna, W. G. Schmidt, Th. Frauenheim, and U. Gerstmann, “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
 
[143]
2009 | Journal Article | LibreCat-ID: 13655
P. Thissen, G. Grundmeier, S. Wippermann, and W. G. Schmidt, “Water adsorption on the α-Al2O3(0001) surface,” Physical Review B, vol. 80, no. 24, 2009, doi: 10.1103/physrevb.80.245403.
LibreCat | DOI
 
[142]
2009 | Journal Article | LibreCat-ID: 13844
D. V. Savchenko et al., “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC,” Materials Science Forum, vol. 615–617, pp. 343–346, 2009, doi: 10.4028/www.scientific.net/msf.615-617.343.
LibreCat | DOI
 
[141]
2008 | Journal Article | LibreCat-ID: 13676
W. G. Schmidt 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
 
[140]
2008 | Journal Article | LibreCat-ID: 13674
S. Wippermann, N. Koch, and W. G. Schmidt, “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
 
[139]
2008 | Journal Article | LibreCat-ID: 13666
S. Wippermann and W. G. 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
 
[138]
2008 | Journal Article | LibreCat-ID: 13671
A. Hermann, W. G. Schmidt, and P. Schwerdtfeger, “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
 
[137]
2008 | Journal Article | LibreCat-ID: 13673
M. Rakel 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
 
[136]
2008 | Journal Article | LibreCat-ID: 13669
E. Rauls, S. J. Dijkstra, and W. G. Schmidt, “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
E. Rauls, S. Blankenburg, and W. G. Schmidt, “DFT calculations of adenine adsorption on coin metal (110) surfaces,” Surface Science, vol. 602, pp. 2170–2174, 2008, doi: 10.1016/j.susc.2008.04.029.
LibreCat | DOI
 
[134]
2008 | Journal Article | LibreCat-ID: 13675
B. Lange and W. G. Schmidt, “Ammonia adsorption on Cl/Si(001): First-principles calculations,” Surface Science, vol. 602, pp. 1207–1211, 2008, doi: 10.1016/j.susc.2008.01.024.
LibreCat | DOI
 
[133]
2008 | Journal Article | LibreCat-ID: 13672
A. Hermann, P. Schwerdtfeger, and W. G. Schmidt, “Theoretical study of the localization of excess electrons at the surface of ice,” Journal of Physics: Condensed Matter, vol. 20, Art. no. 225003, 2008, doi: 10.1088/0953-8984/20/22/225003.
LibreCat | DOI
 
[132]
2008 | Journal Article | LibreCat-ID: 13668
E. Rauls and W. G. Schmidt, “Influence of the Side Group Aromaticity on the Organic Molecule Adsorption on Cu(110),” Journal of Physical Chemistry C, vol. 112, pp. 11490–11494, 2008, doi: 10.1021/jp8037297.
LibreCat | DOI
 
[131]
2008 | Journal Article | LibreCat-ID: 13663
S. Wippermann and W. G. Schmidt, “Optical anisotropy of the In/Si(111)(4×1)/(8×2) nanowire array,” Surface Science, vol. 603, pp. 247–250, 2008, doi: 10.1016/j.susc.2008.11.013.
LibreCat | DOI
 
[130]
2007 | Journal Article | LibreCat-ID: 13683
A. A. Stekolnikov 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
 
[129]
2007 | Journal Article | LibreCat-ID: 13678
S. Blankenburg and W. G. 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
 
[128]
2007 | Journal Article | LibreCat-ID: 13681
S. Wippermann et al., “Quantum conductance of In nanowires on Si(111) from first principles calculations,” Surface Science, pp. 4045–4047, 2007, doi: 10.1016/j.susc.2007.04.053.
LibreCat | DOI
 
[127]
2007 | Journal Article | LibreCat-ID: 13682
J. Bernholc et al., “Atomic scale design of nanostructures,” Molecular Physics, pp. 147–156, 2007, doi: 10.1080/00268970701189186.
LibreCat | DOI
 
[126]
2007 | Journal Article | LibreCat-ID: 13680
S. Blankenburg and W. G. Schmidt, “Steric effects and chirality in the adsorption of glycine and phenylglycine on Cu(110),” Nanotechnology, vol. 18, Art. no. 424030, 2007, doi: 10.1088/0957-4484/18/42/424030.
LibreCat | DOI
 
[125]
2007 | Journal Article | LibreCat-ID: 13677
C. Thierfelder and W. G. 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
 
[124]
2006 | Journal Article | LibreCat-ID: 13685
M. Preuss, F. Bechstedt, W. G. Schmidt, J. Sochos, B. Schröter, and W. Richter, “Clean and pyrrole-functionalized Si- and C-terminated SiC surfaces: First-principles calculations of geometry and energetics compared with LEED and XPS,” Physical Review B, vol. 74, no. 23, 2006, doi: 10.1103/physrevb.74.235406.
LibreCat | DOI
 
[123]
2006 | Journal Article | LibreCat-ID: 13689
M. Preuss, R. Miotto, F. Bechstedt, T. Rada, N. V. Richardson, and W. G. Schmidt, “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
 
[122]
2006 | Journal Article | LibreCat-ID: 13688
S. Blankenburg and W. G. 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
 
[121]
2006 | Journal Article | LibreCat-ID: 13686
W. G. Schmidt, K. Seino, M. Preuss, A. Hermann, F. Ortmann, and F. Bechstedt, “Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and dispersion interaction,” Applied Physics A, vol. 85, pp. 387–397, 2006, doi: 10.1007/s00339-006-3691-0.
LibreCat | DOI
 
[120]
2006 | Journal Article | LibreCat-ID: 13684
T. Letzig, F. Willig, P. H. Hahn, and W. G. Schmidt, “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
 
[119]
2006 | Journal Article | LibreCat-ID: 13691
S. Biering, A. Hermann, and W. G. Schmidt, “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
 
[118]
2006 | Journal Article | LibreCat-ID: 13690
C. Thierfelder, A. Hermann, P. Schwerdtfeger, and W. G. Schmidt, “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
 
[117]
2006 | Journal Article | LibreCat-ID: 13694
K. Seino, W. G. Schmidt, and A. Ohtake, “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
 
[116]
2006 | Journal Article | LibreCat-ID: 13692
W. G. Schmidt, A. Hermann, F. Fuchs, and F. Bechstedt, “Si(001) surface optical anisotropies induced by π-conjugated overlayers and oxidation,” Current Applied Physics, vol. 6, pp. 525–530, 2006, doi: 10.1016/j.cap.2005.11.069.
LibreCat | DOI
 
[115]
2006 | Journal Article | LibreCat-ID: 13695
P. H. Hahn, W. G. Schmidt, and F. Bechstedt, “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
 
[114]
2006 | Journal Article | LibreCat-ID: 13693
W. G. Schmidt 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, pp. 331–333, 2006, doi: 10.1016/j.cap.2005.11.012.
LibreCat | DOI
 
[113]
2006 | Journal Article | LibreCat-ID: 13845
F. Ortmann, F. Bechstedt, and W. G. Schmidt, “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
 
[112]
2005 | Journal Article | LibreCat-ID: 13709
P. H. Hahn, W. G. Schmidt, K. Seino, M. Preuss, F. Bechstedt, and J. Bernholc, “Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding,” Physical Review Letters, vol. 94, p. 037404, 2005, doi: 10.1103/physrevlett.94.037404.
LibreCat | DOI
 
[111]
2005 | Journal Article | LibreCat-ID: 13706
A. Hermann, W. G. Schmidt, and F. Bechstedt, “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
 
[110]
2005 | Journal Article | LibreCat-ID: 13699
P. H. Hahn, K. Seino, W. G. Schmidt, J. Furthmüller, and F. Bechstedt, “Quasiparticle and excitonic effects in the optical spectra of diamond, SiC, Si, GaP, GaAs, InP, and AlN,” physica status solidi (b), vol. 242, no. 13, pp. 2720–2728, 2005, doi: 10.1002/pssb.200541128.
LibreCat | DOI
 
[109]
2005 | Journal Article | LibreCat-ID: 13700
N. Esser, M. Rakel, C. Cobet, W. G. Schmidt, W. Braun, and M. Cardona, “VUV-ellipsometry on GaN: Probing conduction band properties by core level excitations,” physica status solidi (b), vol. 242, no. 13, pp. 2601–2609, 2005, doi: 10.1002/pssb.200541315.
LibreCat | DOI
 
[108]
2005 | Journal Article | LibreCat-ID: 13696
F. Bechstedt, K. Seino, P. H. Hahn, and W. G. Schmidt, “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
 
[107]
2005 | Journal Article | LibreCat-ID: 13705
R. Leitsmann, W. G. Schmidt, P. H. Hahn, and F. Bechstedt, “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
 
[106]
2005 | Journal Article | LibreCat-ID: 13701
F. Fuchs, W. G. Schmidt, and F. Bechstedt, “Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations,” The Journal of Physical Chemistry B, vol. 109, pp. 17649–17653, 2005, doi: 10.1021/jp0501087.
LibreCat | DOI
 
[105]
2005 | Journal Article | LibreCat-ID: 13697
F. Ortmann, W. G. Schmidt, and F. Bechstedt, “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
 
[104]
2005 | Journal Article | LibreCat-ID: 13702
F. Fuchs, W. G. Schmidt, and F. Bechstedt, “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: 13704
K. Seino and W. G. Schmidt, “Conformation-selective adsorption of 2,3-butanediol on Si(001),” Surface Science, pp. 191–196, 2005, doi: 10.1016/j.susc.2005.04.029.
LibreCat | DOI
 
[102]
2005 | Journal Article | LibreCat-ID: 13707
A. Hermann, W. G. Schmidt, and F. Bechstedt, “Phenanthrenequinone Adsorbed on Si(001):  Geometries, Electronic Properties, and Optical Response,” The Journal of Physical Chemistry B, vol. 109, pp. 7928–7933, 2005, doi: 10.1021/jp0500182.
LibreCat | DOI
 
[101]
2005 | Journal Article | LibreCat-ID: 13698
W. G. Schmidt, “Calculation of reflectance anisotropy for semiconductor surface exploration,” physica status solidi (b), vol. 242, no. 13, pp. 2751–2764, 2005, doi: 10.1002/pssb.200541112.
LibreCat | DOI
 
[100]
2005 | Journal Article | LibreCat-ID: 13703
M. Preuss, W. G. Schmidt, and F. Bechstedt, “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
 
[99]
2005 | Journal Article | LibreCat-ID: 13846
P. H. Hahn, W. G. Schmidt, and F. Bechstedt, “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
 
[98]
2004 | Journal Article | LibreCat-ID: 4272
A. Zeiser et al., “Dynamics of the phonon-induced electron transfer between semiconductor bulk and surface states,” physica status solidi (b), vol. 241, no. 12, pp. R60–R62, 2004, doi: 10.1002/pssb.200409060.
LibreCat | Files available | DOI
 
[97]
2004 | Journal Article | LibreCat-ID: 13719
K. Seino, W. G. Schmidt, and F. Bechstedt, “Organic modification of surface electronic properties: A first-principles study of uracil on Si(001),” Physical Review B, vol. 69, p. 245309, 2004, doi: 10.1103/physrevb.69.245309.
LibreCat | DOI
 
[96]
2004 | Journal Article | LibreCat-ID: 13712
W. G. Schmidt et al., “Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy:ab initiopredictions,” Journal of Physics: Condensed Matter, vol. 16, pp. S4323–S4334, 2004, doi: 10.1088/0953-8984/16/39/007.
LibreCat | DOI
 
[95]
2004 | Journal Article | LibreCat-ID: 13716
K. Fleischer 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, pp. 302–306, 2004, doi: 10.1016/j.apsusc.2004.05.114.
LibreCat | DOI
 
[94]
2004 | Journal Article | LibreCat-ID: 13713
M. Palummo et al., “The Bethe–Salpeter equation: a first-principles approach for calculating surface optical spectra,” Journal of Physics: Condensed Matter, vol. 16, pp. S4313–S4322, 2004, doi: 10.1088/0953-8984/16/39/006.
LibreCat | DOI
 
[93]
2004 | Journal Article | LibreCat-ID: 13710
A. Ohtake, P. Kocán, K. Seino, W. G. Schmidt, and N. Koguchi, “Ga-Rich Limit of Surface Reconstructions on GaAs(001): Atomic Structure of the(4×6)Phase,” Physical Review Letters, vol. 93, p. 266101, 2004, doi: 10.1103/physrevlett.93.266101.
LibreCat | DOI
 
[92]
2004 | Journal Article | LibreCat-ID: 13717
K. Seino, W. G. Schmidt, and F. Bechstedt, “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
 
[91]
2004 | Journal Article | LibreCat-ID: 13718
M. Preuss, W. G. Schmidt, and F. Bechstedt, “Methyl Chloride Adsorption on Si(001)−Electronic Structure,” The Journal of Physical Chemistry B, vol. 108, pp. 7809–7813, 2004, doi: 10.1021/jp049661z.
LibreCat | DOI
 
[90]
2004 | Journal Article | LibreCat-ID: 13715
M. Preuss, W. G. Schmidt, K. Seino, and F. Bechstedt, “Methylchloride adsorbed on Si(001): an ab initio study,” Applied Surface Science, vol. 234, pp. 155–161, 2004, doi: 10.1016/j.apsusc.2004.05.041.
LibreCat | DOI
 
[89]
2004 | Journal Article | LibreCat-ID: 13711
K. Seino and W. G. Schmidt, “H2O on Si(001): surface optical anisotropy from first-principles calculations,” Surface Science, vol. 571, no. 157, pp. 157–160, 2004, doi: 10.1016/j.susc.2004.08.012.
LibreCat | DOI
 
[88]
2004 | Journal Article | LibreCat-ID: 13722
M. Preuss, W. G. Schmidt, K. Seino, J. Furthmüller, and F. Bechstedt, “Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials,” Journal of Computational Chemistry, vol. 25, no. 1, pp. 112–122, 2004, doi: 10.1002/jcc.10372.
LibreCat | DOI
 
[87]
2004 | Journal Article | LibreCat-ID: 13720
W. G. Schmidt et al., “Calculation of surface optical properties: from qualitative understanding to quantitative predictions,” Thin Solid Films, vol. 455–456, pp. 764–771, 2004, doi: 10.1016/j.tsf.2003.11.263.
LibreCat | DOI
 
[86]
2004 | Journal Article | LibreCat-ID: 13721
K. Seino and W. G. Schmidt, “Reflectance anisotropy of uracil covered Si(001) surfaces: Ab initio predictions,” Surface Science, vol. 548, pp. 183–186, 2004, doi: 10.1016/j.susc.2003.11.002.
LibreCat | DOI
 
[85]
2003 | Journal Article | LibreCat-ID: 13734
W. G. Schmidt, S. Glutsch, P. H. Hahn, and F. Bechstedt, “EfficientO(N2)method to solve the Bethe-Salpeter equation,” Physical Review B, vol. 67, p. 085307, 2003, doi: 10.1103/physrevb.67.085307.
LibreCat | DOI
 
[84]
2003 | Journal Article | LibreCat-ID: 13735
K. Seino, W. G. Schmidt, J. Furthmüller, and F. Bechstedt, “Chemisorption of pyrrole and polypyrrole on Si(001),” Physical Review B, vol. 66, p. 235323, 2003, doi: 10.1103/physrevb.66.235323.
LibreCat | DOI
 
[83]
2003 | Journal Article | LibreCat-ID: 13729
W. G. Schmidt and K. Seino, “Pyrrole (C4H4NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles,” Surface Review and Letters, vol. 10, no. 2–3, pp. 221–226, 2003, doi: 10.1142/s0218625x03004901.
LibreCat | DOI
 
[82]
2003 | Journal Article | LibreCat-ID: 13730
P. H. Hahn and W. G. Schmidt, “Surface Ordering of P-rich InP(001): Hydrogen Stabilization vs Electron Correlation,” Surface Review and Letters, vol. 10, no. 2–3, pp. 163–167, 2003, doi: 10.1142/s0218625x03004913.
LibreCat | DOI
 
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