Murzakhanov, Fadis F., Georgy Vladimirovich Mamin, Sergei Borisovich Orlinskii, Uwe Gerstmann, Wolf Gero Schmidt, Timur Biktagirov, Igor Aharonovich, et al. “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in HBN.”https://doi.org/10.1021/acs.nanolett.1c04610__Nano Letters 22, no. 7 (2022): 2718–24.https://doi.org/10.1021/acs.nanolett.1c04610 .
LibreCat: /record/37713
DOI: 10.1021/acs.nanolett.1c04610

Bocchini, Adriana, Uwe Gerstmann, Tim Bartley, Hans-Georg Steinrück, Gerald Henkel, and Wolf Gero Schmidt. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.”https://doi.org/10.1103/PhysRevMaterials.6.105401__Phys. Rev. Materials 6 (2022): 105401.https://doi.org/10.1103/PhysRevMaterials.6.105401 .
LibreCat: /record/33965
DOI: 10.1103/PhysRevMaterials.6.105401

Bocchini, Adriana, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.”https://doi.org/10.1103/PhysRevB.105.205118__Phys. Rev. B 105 (2022): 205118.https://doi.org/10.1103/PhysRevB.105.205118 .
LibreCat: /record/31254
DOI: 10.1103/PhysRevB.105.205118

Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “A Density-Functional Theory Study of Hole and Defect-Bound Exciton Polarons in Lithium Niobate.”https://doi.org/10.3390/cryst12111586__Crystals 12, no. 11 (2022).https://doi.org/10.3390/cryst12111586 .
LibreCat: /record/44088
DOI: 10.3390/cryst12111586
WoS: 000895837200001

Jurgen von Bardeleben, Hans, Jean-Louis Cantin, Uwe Gerstmann, Wolf Gero Schmidt, and Timur Biktagirov. “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC.”https://doi.org/10.1021/acs.nanolett.1c02564__Nano Letters 21, no. 19 (2021): 8119–25.https://doi.org/10.1021/acs.nanolett.1c02564 .
LibreCat: /record/29747
DOI: 10.1021/acs.nanolett.1c02564

Slawig, Diana, Markus Gruschwitz, Uwe Gerstmann, Eva Rauls, and Christoph Tegenkamp. “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene.”https://doi.org/10.1021/acs.jpcc.1c06320__The Journal of Physical Chemistry C 125, no. 36 (2021): 20087–93.https://doi.org/10.1021/acs.jpcc.1c06320 .
LibreCat: /record/29748
DOI: 10.1021/acs.jpcc.1c06320

Jain, Mitisha, Uwe Gerstmann, Wolf Gero Schmidt, and Hazem Aldahhak. “Adatom Mediated Adsorption of            &;scp&;Nheterocyclic&;/Scp&;            Carbenes on Cu(111) and Au(111).”https://doi.org/10.1002/jcc.26801__Journal of Computational Chemistry 43, no. 6 (2021): 413–20.https://doi.org/10.1002/jcc.26801 .
LibreCat: /record/40250
DOI: 10.1002/jcc.26801

Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.”https://doi.org/10.3390/cryst11050542__Crystals 11 (2021): 542.https://doi.org/10.3390/cryst11050542 .
LibreCat: /record/21946
DOI: 10.3390/cryst11050542
WoS: 000653822700001

Murzakhanov, F. F., B. V. Yavkin, G. V. Mamin, S. B. Orlinskii, H. J. von Bardeleben, Timur Biktagirov, Uwe Gerstmann, and V. A. Soltamov. “Hyperfine and Nuclear Quadrupole Splitting of the NV Ground State in 4H-SiC.”https://doi.org/10.1103/physrevb.103.245203__Physical Review B 103 (2021): 245203.https://doi.org/10.1103/physrevb.103.245203 .
LibreCat: /record/29749
DOI: 10.1103/physrevb.103.245203

Aldahhak, Hazem, Conor Hogan, Susi Lindner, Stephan Appelfeller, Holger Eisele, Wolf Gero Schmidt, Mario Dähne, Uwe Gerstmann, and Martin Franz. “Electronic Structure of the Si(111)3×3B Surface from Theory and Photoemission Spectroscopy.”https://doi.org/10.1103/physrevb.103.035303__Physical Review B 103 (2021): 035303.https://doi.org/10.1103/physrevb.103.035303 .
LibreCat: /record/22010
DOI: 10.1103/physrevb.103.035303

Nguyen, T. T. Nhung, T. Sollfrank, C. Tegenkamp, E. Rauls, and Uwe Gerstmann. “Impact of Screening and Relaxation on Weakly Coupled Two-Dimensional Heterostructures.”https://doi.org/10.1103/physrevb.103.l201408__Physical Review B 103 (2021): L201408.https://doi.org/10.1103/physrevb.103.l201408 .
LibreCat: /record/22881
DOI: 10.1103/physrevb.103.l201408

Neufeld, Sergej, Adriana Bocchini, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.”https://doi.org/10.1103/physrevmaterials.5.064407__Physical Review Materials, 2021.https://doi.org/10.1103/physrevmaterials.5.064407 .
LibreCat: /record/22310
DOI: 10.1103/physrevmaterials.5.064407

Plaickner, Julian, Eugen Speiser, Christian Braun, Wolf Gero Schmidt, Norbert Esser, and Simone Sanna. “Surface Localized Phonon Modes at the Si(553)-Au Nanowire System.”https://doi.org/10.1103/physrevb.103.115441__Physical Review B, 2021.https://doi.org/10.1103/physrevb.103.115441 .
LibreCat: /record/22008
DOI: 10.1103/physrevb.103.115441

Meier, Lukas, and Wolf Gero Schmidt. “GaInP/AlInP(001) Interfaces from Density Functional Theory.”https://doi.org/10.1002/pssb.202100462__Physica Status Solidi (b) 259, no. 1 (2021).https://doi.org/10.1002/pssb.202100462 .
LibreCat: /record/40244
DOI: 10.1002/pssb.202100462

Ruiz Alvarado, Isaac Azahel, Marsel Karmo, Erich Runge, and Wolf Gero Schmidt. “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory.”https://doi.org/10.1021/acsomega.0c06019__ACS Omega, 2021, 6297–6304.https://doi.org/10.1021/acsomega.0c06019 .
LibreCat: /record/22009
DOI: 10.1021/acsomega.0c06019

Franz, Martin, Sandhya Chandola, Maximilian Koy, Robert Zielinski, Hazem Aldahhak, Mowpriya Das, Matthias Freitag, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.”https://doi.org/10.1038/s41557-021-00721-2__Nature Chemistry, 2021, 828–35.https://doi.org/10.1038/s41557-021-00721-2 .
LibreCat: /record/24975
DOI: 10.1038/s41557-021-00721-2

Kozub, Agnieszka L., Arno Schindlmayr, Uwe Gerstmann, and Wolf Gero Schmidt. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.”https://doi.org/10.1103/PhysRevB.104.174110__Physical Review B 104 (2021): 174110.https://doi.org/10.1103/PhysRevB.104.174110 .
LibreCat: /record/23418
DOI: 10.1103/PhysRevB.104.174110
WoS: 000720931400007
arXiv: 2106.01145

Meier, Lukas, Christian Braun, Thomas Hannappel, and Wolf Gero Schmidt. “Band Alignment at Ga            <sub>              x            </sub>            In            <sub>              1–              x            </sub>            P/Al            <sub>              y            </sub>            In            <sub>              1–              y            </sub>            P Alloy Interfaces from Hybrid Density Functional Theory Calculations.”https://doi.org/10.1002/pssb.202000463__Physica Status Solidi (b) 258, no. 2 (2020).https://doi.org/10.1002/pssb.202000463 .
LibreCat: /record/40233
DOI: 10.1002/pssb.202000463

Speiser, Eugen, Norbert Esser, Benedikt Halbig, Jean Geurts, Wolf Gero Schmidt, and Simone Sanna. “Vibrational Raman Spectroscopy on Adsorbate-Induced Low-Dimensional Surface Structures.”https://doi.org/10.1016/j.surfrep.2020.100480__Surface Science Reports 75, no. 1 (2020).https://doi.org/10.1016/j.surfrep.2020.100480 .
LibreCat: /record/17067
DOI: 10.1016/j.surfrep.2020.100480

Schmidt, Falko, Agnieszka L. Kozub, Timur Biktagirov, Christof Eigner, Christine Silberhorn, Arno Schindlmayr, Wolf Gero Schmidt, and Uwe Gerstmann. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.”https://doi.org/10.1103/PhysRevResearch.2.043002__Physical Review Research 2, no. 4 (2020).https://doi.org/10.1103/PhysRevResearch.2.043002 .
LibreCat: /record/19190
DOI: 10.1103/PhysRevResearch.2.043002
WoS: 000604206300002