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360 Publications
2022 | Journal Article | LibreCat-ID: 37656
Glahn, Luis Joel, et al. “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties.” Physica Status Solidi (b), vol. 259, no. 11, 2200308, Wiley, 2022, doi:10.1002/pssb.202200308.
LibreCat
| DOI
2022 | Journal Article | LibreCat-ID: 37710
Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from Density Functional Theory.” ACS Omega, vol. 7, no. 23, American Chemical Society (ACS), 2022, pp. 19355–64, doi:10.1021/acsomega.2c00948.
LibreCat
| DOI
2022 | Journal Article | LibreCat-ID: 37681
Moritz, Dominik Christian, et al. “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water.” ACS Applied Materials & Interfaces, vol. 14, no. 41, American Chemical Society (ACS), 2022, pp. 47255–61, doi:10.1021/acsami.2c13352.
LibreCat
| DOI
2022 | Journal Article | LibreCat-ID: 37714
Karmo, Marsel, et al. “Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen.” ACS Omega, vol. 7, no. 6, American Chemical Society (ACS), 2022, pp. 5064–68, doi:10.1021/acsomega.1c06019.
LibreCat
| DOI
2022 | Journal Article | LibreCat-ID: 37713
Murzakhanov, Fadis F., et al. “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in HBN.” Nano Letters, vol. 22, no. 7, American Chemical Society (ACS), 2022, pp. 2718–24, doi:10.1021/acs.nanolett.1c04610.
LibreCat
| DOI
2022 | Journal Article | LibreCat-ID: 33965 | 
Bocchini, Adriana, et al. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials, vol. 6, American Physical Society, 2022, p. 105401, doi:10.1103/PhysRevMaterials.6.105401.
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2022 | Journal Article | LibreCat-ID: 31254
Bocchini, Adriana, et al. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.” Phys. Rev. B, vol. 105, American Physical Society, 2022, p. 205118, doi:10.1103/PhysRevB.105.205118.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 29747
Jurgen von Bardeleben, Hans, et al. “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC.” Nano Letters, vol. 21, no. 19, American Chemical Society (ACS), 2021, pp. 8119–25, doi:10.1021/acs.nanolett.1c02564.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 29748
Slawig, Diana, et al. “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene.” The Journal of Physical Chemistry C, vol. 125, no. 36, American Chemical Society (ACS), 2021, pp. 20087–93, doi:10.1021/acs.jpcc.1c06320.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 40250
Jain, Mitisha, et al. “Adatom Mediated Adsorption of <scp>N‐heterocyclic</Scp> Carbenes on Cu(111) and Au(111).” Journal of Computational Chemistry, vol. 43, no. 6, Wiley, 2021, pp. 413–20, doi:10.1002/jcc.26801.
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| DOI
2021 | Journal Article | LibreCat-ID: 21946 |
Schmidt, Falko, et al. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” Crystals, vol. 11, MDPI, 2021, p. 542, doi:10.3390/cryst11050542.
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2021 | Journal Article | LibreCat-ID: 29749
Murzakhanov, F. F., et al. “Hyperfine and Nuclear Quadrupole Splitting of the NV− Ground State in 4H-SiC.” Physical Review B, vol. 103, American Physical Society (APS), 2021, p. 245203, doi:10.1103/physrevb.103.245203.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 22010
Aldahhak, Hazem, et al. “Electronic Structure of the Si(111)3×3R30∘−B Surface from Theory and Photoemission Spectroscopy.” Physical Review B, vol. 103, 2021, p. 035303, doi:10.1103/physrevb.103.035303.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 22881
Nguyen, T. T. Nhung, et al. “Impact of Screening and Relaxation on Weakly Coupled Two-Dimensional Heterostructures.” Physical Review B, vol. 103, 2021, p. L201408, doi:10.1103/physrevb.103.l201408.
LibreCat
| DOI
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.
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| 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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