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356 Publications
2021 | Journal Article | LibreCat-ID: 40250
Jain M, Gerstmann U, Schmidt WG, Aldahhak H. Adatom mediated adsorption of <scp>N‐heterocyclic</scp> carbenes on Cu(111) and Au(111). Journal of Computational Chemistry. 2021;43(6):413-420. doi:10.1002/jcc.26801
LibreCat
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2021 | Journal Article | LibreCat-ID: 21946 | 
Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. Crystals. 2021;11:542. doi:10.3390/cryst11050542
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| WoS
2021 | Journal Article | LibreCat-ID: 22010
Aldahhak H, Hogan C, Lindner S, et al. Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy. Physical Review B. 2021;103:035303. doi:10.1103/physrevb.103.035303
LibreCat
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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
LibreCat
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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
LibreCat
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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
LibreCat
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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
LibreCat
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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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| arXiv
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
LibreCat
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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
LibreCat
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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
LibreCat
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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
LibreCat
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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
LibreCat
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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
LibreCat
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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
LibreCat
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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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