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347 Publications
2021 | Journal Article | LibreCat-ID: 22881
Nguyen TTN, Sollfrank T, Tegenkamp C, Rauls E, Gerstmann U. Impact of screening and relaxation on weakly coupled two-dimensional heterostructures. Physical Review B. 2021;103:L201408. doi:10.1103/physrevb.103.l201408
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2021 | Journal Article | LibreCat-ID: 22310
Neufeld S, Bocchini A, Schmidt WG. Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory. Physical Review Materials. Published online 2021. doi:10.1103/physrevmaterials.5.064407
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2021 | Journal Article | LibreCat-ID: 22008
Plaickner J, Speiser E, Braun C, Schmidt WG, Esser N, Sanna S. Surface localized phonon modes at the Si(553)-Au nanowire system. Physical Review B. Published online 2021. doi:10.1103/physrevb.103.115441
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2021 | Journal Article | LibreCat-ID: 40244
Meier L, Schmidt WG. GaInP/AlInP(001) Interfaces from Density Functional Theory. physica status solidi (b). 2021;259(1). doi:10.1002/pssb.202100462
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2021 | Journal Article | LibreCat-ID: 22009
Ruiz Alvarado IA, Karmo M, Runge E, Schmidt WG. InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory. ACS Omega. Published online 2021:6297-6304. doi:10.1021/acsomega.0c06019
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2021 | Journal Article | LibreCat-ID: 24975
Franz M, Chandola S, Koy M, et al. Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon. Nature Chemistry. Published online 2021:828-835. doi:10.1038/s41557-021-00721-2
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2021 | Journal Article | LibreCat-ID: 23418 | 
Kozub AL, Schindlmayr A, Gerstmann U, Schmidt WG. Polaronic enhancement of second-harmonic generation in lithium niobate. Physical Review B. 2021;104:174110. doi:10.1103/PhysRevB.104.174110
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2020 | Journal Article | LibreCat-ID: 40233
Meier L, Braun C, Hannappel T, Schmidt WG. 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). 2020;258(2). doi:10.1002/pssb.202000463
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2020 | Journal Article | LibreCat-ID: 17067
Speiser E, Esser N, Halbig B, Geurts J, Schmidt WG, Sanna S. Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures. Surface Science Reports. 2020;75(1). doi:10.1016/j.surfrep.2020.100480
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2020 | Journal Article | LibreCat-ID: 19190 |
Schmidt F, Kozub AL, Biktagirov T, et al. Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research. 2020;2(4). doi:10.1103/PhysRevResearch.2.043002
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2020 | Journal Article | LibreCat-ID: 29744
Rosenthal M, Lindner J, Gerstmann U, Meier A, Schmidt WG, Wilhelm R. A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide. RSC Advances. 2020;10(70):42930-42937. doi:10.1039/d0ra08749a
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2020 | Journal Article | LibreCat-ID: 17066
Aldahhak H, Powroźnik P, Pander P, 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. 2020;(124):6090-6102. doi:10.1021/acs.jpcc.9b11116
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2020 | Journal Article | LibreCat-ID: 17068
Braun C, Neufeld S, Gerstmann U, et al. Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces. Physical Review Letters. 2020;124(14). doi:10.1103/physrevlett.124.146802
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2020 | Journal Article | LibreCat-ID: 17069
Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. 2020;2(2). doi:10.1103/physrevresearch.2.022024
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2020 | Journal Article | LibreCat-ID: 19194
Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. Published online 2020. doi:10.1103/physrevresearch.2.022024
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2020 | Journal Article | LibreCat-ID: 19193
Niederhausen J, MacQueen RW, Lips K, Aldahhak H, Schmidt WG, Gerstmann U. Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. Langmuir. Published online 2020:9099-9113. doi:10.1021/acs.langmuir.0c01154
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2020 | Journal Article | LibreCat-ID: 19654
Krenz M, Gerstmann U, Schmidt WG. Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. ACS Omega. Published online 2020:24057-24063. doi:10.1021/acsomega.0c03483
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2020 | Journal Article | LibreCat-ID: 40444
von Bardeleben HJ, Rauls E, Gerstmann U. 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. 2020;101(18). doi:10.1103/physrevb.101.184108
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2020 | Journal Article | LibreCat-ID: 17070
Navickas M, Giriūnas L, Kalendra V, 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. 2020;22:8513-8521. doi:10.1039/d0cp01612h
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2020 | Journal Article | LibreCat-ID: 29745
Biktagirov T, Gerstmann U. Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research. 2020;2(2). doi:10.1103/physrevresearch.2.023071
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2020 | Journal Article | LibreCat-ID: 19189 |
Badalov S, Wilhelm R, Schmidt WG. Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory. Journal of Computational Chemistry. Published online 2020:1921-1930. doi:10.1002/jcc.26363
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2020 | Journal Article | LibreCat-ID: 20682
Bocchini A, Eigner C, Silberhorn C, Schmidt WG, Gerstmann U. Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys Rev Materials. 2020;4:124402. doi:10.1103/PhysRevMaterials.4.124402
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2019 | Journal Article | LibreCat-ID: 10014 |
Schmidt F, Riefer A, Schmidt WG, et al. Quasiparticle and excitonic effects in the optical response of KNbO3. Physical Review Materials. 2019;3(5). doi:10.1103/PhysRevMaterials.3.054401
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2019 | Journal Article | LibreCat-ID: 29746
Nicholson CW, Puppin M, Lücke A, 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. 2019;99(15). doi:10.1103/physrevb.99.155107
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2019 | Journal Article | LibreCat-ID: 10015
Dues C, Schmidt WG, Sanna S. Water Splitting Reaction at Polar Lithium Niobate Surfaces. ACS Omega. Published online 2019:3850-3859. doi:10.1021/acsomega.8b03271
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2019 | Journal Article | LibreCat-ID: 13365 |
Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials. 2019;2:045003. doi:10.1088/2515-7639/ab29ba
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2019 | Journal Article | LibreCat-ID: 13429 |
Bocchini A, Neufeld S, Gerstmann U, Schmidt WG. Oxygen and potassium vacancies in KTP calculated from first principles. Journal of Physics: Condensed Matter. 2019;31:385401. doi:10.1088/1361-648x/ab295c
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2018 | Journal Article | LibreCat-ID: 13407
Naumova M, Khakhulin D, Rebarz M, et al. Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex. Physical Chemistry Chemical Physics. 2018:6274-6286. doi:10.1039/c7cp04880g
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2018 | Journal Article | LibreCat-ID: 13408
Lichtenstein T, Mamiyev Z, Braun C, et al. Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B. 2018;97(16). doi:10.1103/physrevb.97.165421
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2018 | Journal Article | LibreCat-ID: 13409
Biktagirov T, Schmidt WG, Gerstmann U. Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy. Physical Review B. 2018;97(11). doi:10.1103/physrevb.97.115135
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2018 | Journal Article | LibreCat-ID: 13410 |
Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]. Physical Review Materials. 2018;2(1). doi:10.1103/PhysRevMaterials.2.019902
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2018 | Journal Article | LibreCat-ID: 13411
Halbig B, Liebhaber M, Bass U, et al. Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction. Physical Review B. 2018;97(3). doi:10.1103/physrevb.97.035412
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2018 | Journal Article | LibreCat-ID: 13413
Seino K, Sanna S, Schmidt WG. Temperature stabilizes rough Au/Ge(001) surface reconstructions. Surface Science. 2018;667:101-104. doi:10.1016/j.susc.2017.10.005
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2018 | Journal Article | LibreCat-ID: 13430
Lichtenstein T, Mamiyev Z, Braun C, et al. Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B. 2018;97(16). doi:10.1103/physrevb.97.165421
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2018 | Journal Article | LibreCat-ID: 17065
Esser N, Schmidt WG. Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution. physica status solidi (b). 2018;(256). doi:10.1002/pssb.201800314
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2018 | Journal Article | LibreCat-ID: 10018
Schmidt C, Bühler J, Heinrich A-C, et al. Signatures of transient Wannier-Stark localization in bulk gallium arsenide. Nature Communications. 2018;9. doi:10.1038/s41467-018-05229-x
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2018 | Journal Article | LibreCat-ID: 13405
Müller P, Karhan K, Krack M, et al. Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry. Published online 2018:712-716. doi:10.1002/jcc.25641
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2018 | Journal Article | LibreCat-ID: 13406
Mamiyev Z, Lichtenstein T, Tegenkamp C, et al. Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation. Physical Review Materials. 2018;2(6). doi:10.1103/physrevmaterials.2.066002
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2018 | Journal Article | LibreCat-ID: 13403
Biktagirov T, Schmidt WG, Gerstmann U, et al. Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC. Physical Review B. 2018;98(19). doi:10.1103/physrevb.98.195204
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2018 | Journal Article | LibreCat-ID: 13404
Braun C, Gerstmann U, Schmidt WG. Spin pairing versus spin chains at Si(553)-Au surfaces. Physical Review B. 2018;98(12). doi:10.1103/physrevb.98.121402
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2017 | Journal Article | LibreCat-ID: 7481
Riefer A, Weber N, Mund J, et al. Zn–VI quasiparticle gaps and optical spectra from many-body calculations. Journal of Physics: Condensed Matter. 2017;29(21). doi:10.1088/1361-648x/aa6b2a
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2017 | Journal Article | LibreCat-ID: 13412
Konieczna DD, Biller H, Witte M, Schmidt WG, Neuba A, Wilhelm R. New pyridinium based ionic dyes for the hydrogen evolution reaction. Tetrahedron. 2017:142-149. doi:10.1016/j.tet.2017.11.053
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2017 | Journal Article | LibreCat-ID: 13414
Riefer A, Schmidt WG. Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides. Physical Review B. 2017;96(23). doi:10.1103/physrevb.96.235206
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2017 | Journal Article | LibreCat-ID: 13415
Braun C, Hogan C, Chandola S, Esser N, Sanna S, Schmidt WG. Si(775)-Au atomic chains: Geometry, optical properties, and spin order. Physical Review Materials. 2017;1(5). doi:10.1103/physrevmaterials.1.055002
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2017 | Journal Article | LibreCat-ID: 13416 |
Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. Physical Review Materials. 2017;1(5). doi:10.1103/PhysRevMaterials.1.054406
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2017 | Journal Article | LibreCat-ID: 13417
Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry. 2017:2276-2282. doi:10.1002/jcc.24878
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2017 | Journal Article | LibreCat-ID: 13418
Sanna S, Schmidt WG. LiNbO3 surfaces from a microscopic perspective. Journal of Physics: Condensed Matter. 2017. doi:10.1088/1361-648x/aa818d
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2017 | Journal Article | LibreCat-ID: 13419
Frigge T, Hafke B, Witte T, et al. Optically excited structural transition in atomic wires on surfaces at the quantum limit. Nature. 2017;544:207-211. doi:10.1038/nature21432
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2017 | Journal Article | LibreCat-ID: 13420
Nozaki D, Schmidt WG. Current density analysis of electron transport through molecular wires in open quantum systems. Journal of Computational Chemistry. 2017;38:1685-1692. doi:10.1002/jcc.24812
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2017 | Journal Article | LibreCat-ID: 13421
Landmann M, Rauls E, Schmidt WG. 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;95(15). doi:10.1103/physrevb.95.155310
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