Murzakhanov, F. F., Mamin, G. V., Orlinskii, S. B., Gerstmann, U., Schmidt, W. G., Biktagirov, T., Aharonovich, I., Gottscholl, A., Sperlich, A., Dyakonov, V., &; Soltamov, V. A. (2022). Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in hBN. Nano Letters, 22(7), 2718–2724.https://doi.org/10.1021/acs.nanolett.1c04610 
LibreCat: /record/37713
DOI: 10.1021/acs.nanolett.1c04610

Bocchini, A., Gerstmann, U., Bartley, T., Steinrück, H.-G., Henkel, G., &; Schmidt, W. G. (2022). Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory. Phys. Rev. Materials, 6, 105401.https://doi.org/10.1103/PhysRevMaterials.6.105401 
LibreCat: /record/33965
DOI: 10.1103/PhysRevMaterials.6.105401

Bocchini, A., Gerstmann, U., &; Schmidt, W. G. (2022). Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT. Phys. Rev. B, 105, 205118.https://doi.org/10.1103/PhysRevB.105.205118 
LibreCat: /record/31254
DOI: 10.1103/PhysRevB.105.205118

Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., &; Schindlmayr, A. (2022). A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate. Crystals, 12(11), Article 1586.https://doi.org/10.3390/cryst12111586 
LibreCat: /record/44088
DOI: 10.3390/cryst12111586
WoS: 000895837200001

Jurgen von Bardeleben, H., Cantin, J.-L., Gerstmann, U., Schmidt, W. G., &; Biktagirov, T. (2021). Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC. Nano Letters, 21(19), 8119–8125.https://doi.org/10.1021/acs.nanolett.1c02564 
LibreCat: /record/29747
DOI: 10.1021/acs.nanolett.1c02564

Slawig, D., Gruschwitz, M., Gerstmann, U., Rauls, E., &; Tegenkamp, C. (2021). Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene. The Journal of Physical Chemistry C, 125(36), 20087–20093.https://doi.org/10.1021/acs.jpcc.1c06320 
LibreCat: /record/29748
DOI: 10.1021/acs.jpcc.1c06320

Jain, M., Gerstmann, U., Schmidt, W. G., &; Aldahhak, H. (2021). Adatom mediated adsorption of            &;scp&;Nheterocyclic&;/scp&;            carbenes on Cu(111) and Au(111). Journal of Computational Chemistry, 43(6), 413–420.https://doi.org/10.1002/jcc.26801 
LibreCat: /record/40250
DOI: 10.1002/jcc.26801

Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., &; Schindlmayr, A. (2021). Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. Crystals, 11, 542.https://doi.org/10.3390/cryst11050542 
LibreCat: /record/21946
DOI: 10.3390/cryst11050542
WoS: 000653822700001

Murzakhanov, F. F., Yavkin, B. V., Mamin, G. V., Orlinskii, S. B., von Bardeleben, H. J., Biktagirov, T., Gerstmann, U., &; Soltamov, V. A. (2021). Hyperfine and nuclear quadrupole splitting of the NV ground state in 4H-SiC. Physical Review B, 103, 245203.https://doi.org/10.1103/physrevb.103.245203 
LibreCat: /record/29749
DOI: 10.1103/physrevb.103.245203

Aldahhak, H., Hogan, C., Lindner, S., Appelfeller, S., Eisele, H., Schmidt, W. G., Dähne, M., Gerstmann, U., &; Franz, M. (2021). Electronic structure of the Si(111)3×3B surface from theory and photoemission spectroscopy. Physical Review B, 103, 035303.https://doi.org/10.1103/physrevb.103.035303 
LibreCat: /record/22010
DOI: 10.1103/physrevb.103.035303

Nguyen, T. T. N., Sollfrank, T., Tegenkamp, C., Rauls, E., &; Gerstmann, U. (2021). Impact of screening and relaxation on weakly coupled two-dimensional heterostructures. Physical Review B, 103, L201408.https://doi.org/10.1103/physrevb.103.l201408 
LibreCat: /record/22881
DOI: 10.1103/physrevb.103.l201408

Neufeld, S., Bocchini, A., &; Schmidt, W. G. (2021). Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory. Physical Review Materials.https://doi.org/10.1103/physrevmaterials.5.064407 
LibreCat: /record/22310
DOI: 10.1103/physrevmaterials.5.064407

Plaickner, J., Speiser, E., Braun, C., Schmidt, W. G., Esser, N., &; Sanna, S. (2021). Surface localized phonon modes at the Si(553)-Au nanowire system. Physical Review B.https://doi.org/10.1103/physrevb.103.115441 
LibreCat: /record/22008
DOI: 10.1103/physrevb.103.115441

Meier, L., &; Schmidt, W. G. (2021). GaInP/AlInP(001) Interfaces from Density Functional Theory. Physica Status Solidi (b), 259(1), Article 2100462.https://doi.org/10.1002/pssb.202100462 
LibreCat: /record/40244
DOI: 10.1002/pssb.202100462

Ruiz Alvarado, I. A., Karmo, M., Runge, E., &; Schmidt, W. G. (2021). InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory. ACS Omega, 6297–6304.https://doi.org/10.1021/acsomega.0c06019 
LibreCat: /record/22009
DOI: 10.1021/acsomega.0c06019

Franz, M., Chandola, S., Koy, M., Zielinski, R., Aldahhak, H., Das, M., Freitag, M., Gerstmann, U., Liebig, D., Hoffmann, A. K., Rosin, M., Schmidt, W. G., Hogan, C., Glorius, F., Esser, N., &; Dähne, M. (2021). Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon. Nature Chemistry, 828–835.https://doi.org/10.1038/s41557-021-00721-2 
LibreCat: /record/24975
DOI: 10.1038/s41557-021-00721-2

Kozub, A. L., Schindlmayr, A., Gerstmann, U., &; Schmidt, W. G. (2021). Polaronic enhancement of second-harmonic generation in lithium niobate. Physical Review B, 104, 174110.https://doi.org/10.1103/PhysRevB.104.174110 
LibreCat: /record/23418
DOI: 10.1103/PhysRevB.104.174110
WoS: 000720931400007
arXiv: 2106.01145

Meier, L., Braun, C., Hannappel, T., &; Schmidt, W. G. (2020). 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. Physica Status Solidi (b), 258(2), Article 2000463.https://doi.org/10.1002/pssb.202000463 
LibreCat: /record/40233
DOI: 10.1002/pssb.202000463

Speiser, E., Esser, N., Halbig, B., Geurts, J., Schmidt, W. G., &; Sanna, S. (2020). Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures. Surface Science Reports, 75(1), Article 100480.https://doi.org/10.1016/j.surfrep.2020.100480 
LibreCat: /record/17067
DOI: 10.1016/j.surfrep.2020.100480

Schmidt, F., Kozub, A. L., Biktagirov, T., Eigner, C., Silberhorn, C., Schindlmayr, A., Schmidt, W. G., &; Gerstmann, U. (2020). Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research, 2(4), Article 043002.https://doi.org/10.1103/PhysRevResearch.2.043002 
LibreCat: /record/19190
DOI: 10.1103/PhysRevResearch.2.043002
WoS: 000604206300002