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347 Publications
2021 | Journal Article | LibreCat-ID: 22881
T. T. N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, and U. Gerstmann, “Impact of screening and relaxation on weakly coupled two-dimensional heterostructures,” Physical Review B, vol. 103, p. L201408, 2021, doi: 10.1103/physrevb.103.l201408.
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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.
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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.
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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.
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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.
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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.
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2021 | Journal Article | LibreCat-ID: 23418 |
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.
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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.
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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.
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2020 | Journal Article | LibreCat-ID: 19190 |
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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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2020 | Journal Article | LibreCat-ID: 40444
H. J. von Bardeleben, E. Rauls, and U. Gerstmann, “Carbon vacancy-related centers in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> properties and structural transformation,” Physical Review B, vol. 101, no. 18, Art. no. 184108, 2020, doi: 10.1103/physrevb.101.184108.
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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.
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2020 | Journal Article | LibreCat-ID: 29745
T. Biktagirov and U. Gerstmann, “Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids,” Physical Review Research, vol. 2, no. 2, Art. no. 023071, 2020, doi: 10.1103/physrevresearch.2.023071.
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2020 | Journal Article | LibreCat-ID: 19189 |
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.
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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.
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2019 | Journal Article | LibreCat-ID: 10014 |
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.
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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.
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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.
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2019 | Journal Article | LibreCat-ID: 13365 |
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.
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2019 | Journal Article | LibreCat-ID: 13429 |
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.
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2018 | Journal Article | LibreCat-ID: 13410 |
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.
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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.
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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.
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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.
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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.
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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.
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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.
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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, 2017.
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| PubMed | Europe PMC
2017 | Journal Article | LibreCat-ID: 13416 |
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, 2017.
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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.
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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.
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2017 | Journal Article | LibreCat-ID: 10021 |
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, 2017.
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2017 | Journal Article | LibreCat-ID: 10023 |
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, 2017.
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2016 | Journal Article | LibreCat-ID: 10024 |
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, 2016.
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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.
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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.
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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.
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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, 2015.
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| PubMed | Europe PMC
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.
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2015 | Journal Article | LibreCat-ID: 22947
I. Oreshnikov, R. Driben, and A. V. Yulin, “Interaction of high-order solitons with external dispersive waves,” Optics Letters, Art. no. 5554, 2015, doi: 10.1364/ol.40.005554.
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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.
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