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343 Publications
2021 | Journal Article | LibreCat-ID: 22310
Neufeld, Sergej, et al. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” Physical Review Materials, 2021, doi:10.1103/physrevmaterials.5.064407.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 22008
Plaickner, Julian, et al. “Surface Localized Phonon Modes at the Si(553)-Au Nanowire System.” Physical Review B, 2021, doi:10.1103/physrevb.103.115441.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 40244
Meier, Lukas, and Wolf Gero Schmidt. “GaInP/AlInP(001) Interfaces from Density Functional Theory.” Physica Status Solidi (b), vol. 259, no. 1, 2100462, Wiley, 2021, doi:10.1002/pssb.202100462.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 22009
Ruiz Alvarado, Isaac Azahel, et al. “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory.” ACS Omega, 2021, pp. 6297–304, doi:10.1021/acsomega.0c06019.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 24975
Franz, Martin, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.” Nature Chemistry, 2021, pp. 828–35, doi:10.1038/s41557-021-00721-2.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 23418 | 
Kozub, Agnieszka L., et al. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” Physical Review B, vol. 104, American Physical Society, 2021, p. 174110, doi:10.1103/PhysRevB.104.174110.
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| arXiv
2020 | Journal Article | LibreCat-ID: 40233
Meier, Lukas, et al. “Band Alignment at Ga x In 1– x P/Al y In 1– y P Alloy Interfaces from Hybrid Density Functional Theory Calculations.” Physica Status Solidi (b), vol. 258, no. 2, 2000463, Wiley, 2020, doi:10.1002/pssb.202000463.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17067
Speiser, Eugen, et al. “Vibrational Raman Spectroscopy on Adsorbate-Induced Low-Dimensional Surface Structures.” Surface Science Reports, vol. 75, no. 1, 100480, 2020, doi:10.1016/j.surfrep.2020.100480.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19190 |
Schmidt, Falko, et al. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” Physical Review Research, vol. 2, no. 4, 043002, American Physical Society, 2020, doi:10.1103/PhysRevResearch.2.043002.
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2020 | Journal Article | LibreCat-ID: 29744
Rosenthal, Marta, et al. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.” RSC Advances, vol. 10, no. 70, Royal Society of Chemistry (RSC), 2020, pp. 42930–37, doi:10.1039/d0ra08749a.
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| DOI
2020 | Journal Article | LibreCat-ID: 17066
Aldahhak, Hazem, et al. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” The Journal of Physical Chemistry C, no. 124, 2020, pp. 6090–102, doi:10.1021/acs.jpcc.9b11116.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17068
Braun, Christian, et al. “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.” Physical Review Letters, vol. 124, no. 14, 2020, doi:10.1103/physrevlett.124.146802.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17069
Biktagirov, Timur, et al. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research, vol. 2, no. 2, 2020, doi:10.1103/physrevresearch.2.022024.
LibreCat
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2020 | Journal Article | LibreCat-ID: 19194
Biktagirov, Timur, et al. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research, 2020, doi:10.1103/physrevresearch.2.022024.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19193
Niederhausen, Jens, et al. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” Langmuir, 2020, pp. 9099–113, doi:10.1021/acs.langmuir.0c01154.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19654
Krenz, Marvin, et al. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” ACS Omega, 2020, pp. 24057–63, doi:10.1021/acsomega.0c03483.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17070
Navickas, Marius, et al. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [NH4][Zn(HCOO)3] Hybrid Formate Framework.” Physical Chemistry Chemical Physics, vol. 22, 2020, pp. 8513–21, doi:10.1039/d0cp01612h.
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| DOI
2020 | Journal Article | LibreCat-ID: 19189 |
Badalov, Sabuhi, et al. “Photocatalytic Properties of Graphene‐supported Titania Clusters from Density‐functional Theory.” Journal of Computational Chemistry, Willey, 2020, pp. 1921–30, doi:10.1002/jcc.26363.
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2020 | Journal Article | LibreCat-ID: 20682
Bocchini, Adriana, et al. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.” Phys. Rev. Materials, vol. 4, American Physical Society, 2020, p. 124402, doi:10.1103/PhysRevMaterials.4.124402.
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| DOI
2019 | Journal Article | LibreCat-ID: 10014 |
Schmidt, Falko, et al. “Quasiparticle and Excitonic Effects in the Optical Response of KNbO3.” Physical Review Materials, vol. 3, no. 5, 054401, American Physical Society, 2019, doi:10.1103/PhysRevMaterials.3.054401.
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