F. F. Murzakhanov et al., “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in hBN,”10.1021/acs.nanolett.1c04610__Nano Letters, vol. 22, no. 7, pp. 2718–2724, 2022, doi:10.1021/acs.nanolett.1c04610 .
LibreCat: /record/37713
DOI: 10.1021/acs.nanolett.1c04610

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

A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT,”10.1103/PhysRevB.105.205118__Phys. Rev. B, vol. 105, p. 205118, 2022, doi:10.1103/PhysRevB.105.205118 .
LibreCat: /record/31254
DOI: 10.1103/PhysRevB.105.205118

F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate,”10.3390/cryst12111586__Crystals, vol. 12, no. 11, Art. no. 1586, 2022, doi:10.3390/cryst12111586 .
LibreCat: /record/44088
DOI: 10.3390/cryst12111586
WoS: 000895837200001

H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W. G. Schmidt, and T. Biktagirov, “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC,”10.1021/acs.nanolett.1c02564__Nano Letters, vol. 21, no. 19, pp. 8119–8125, 2021, doi:10.1021/acs.nanolett.1c02564 .
LibreCat: /record/29747
DOI: 10.1021/acs.nanolett.1c02564

D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, and C. Tegenkamp, “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene,”10.1021/acs.jpcc.1c06320__The Journal of Physical Chemistry C, vol. 125, no. 36, pp. 20087–20093, 2021, doi:10.1021/acs.jpcc.1c06320 .
LibreCat: /record/29748
DOI: 10.1021/acs.jpcc.1c06320

M. Jain, U. Gerstmann, W. G. Schmidt, and H. Aldahhak, “Adatom mediated adsorption of            &;scp&;Nheterocyclic&;/scp&;            carbenes on Cu(111) and Au(111),”10.1002/jcc.26801__Journal of Computational Chemistry, vol. 43, no. 6, pp. 413–420, 2021, doi:10.1002/jcc.26801 .
LibreCat: /record/40250
DOI: 10.1002/jcc.26801

F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,”10.3390/cryst11050542__Crystals, vol. 11, p. 542, 2021, doi:10.3390/cryst11050542 .
LibreCat: /record/21946
DOI: 10.3390/cryst11050542
WoS: 000653822700001

F. F. Murzakhanov et al., “Hyperfine and nuclear quadrupole splitting of the NV ground state in 4H-SiC,”10.1103/physrevb.103.245203__Physical Review B, vol. 103, p. 245203, 2021, doi:10.1103/physrevb.103.245203 .
LibreCat: /record/29749
DOI: 10.1103/physrevb.103.245203

H. Aldahhak et al., “Electronic structure of the Si(111)3×3B surface from theory and photoemission spectroscopy,”10.1103/physrevb.103.035303__Physical Review B, vol. 103, p. 035303, 2021, doi:10.1103/physrevb.103.035303 .
LibreCat: /record/22010
DOI: 10.1103/physrevb.103.035303

T. T. N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, and U. Gerstmann, “Impact of screening and relaxation on weakly coupled two-dimensional heterostructures,”10.1103/physrevb.103.l201408__Physical Review B, vol. 103, p. L201408, 2021, doi:10.1103/physrevb.103.l201408 .
LibreCat: /record/22881
DOI: 10.1103/physrevb.103.l201408

S. Neufeld, A. Bocchini, and W. G. Schmidt, “Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory,”10.1103/physrevmaterials.5.064407__Physical Review Materials, 2021, doi:10.1103/physrevmaterials.5.064407 .
LibreCat: /record/22310
DOI: 10.1103/physrevmaterials.5.064407

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

L. Meier and W. G. Schmidt, “GaInP/AlInP(001) Interfaces from Density Functional Theory,”10.1002/pssb.202100462__physica status solidi (b), vol. 259, no. 1, Art. no. 2100462, 2021, doi:10.1002/pssb.202100462 .
LibreCat: /record/40244
DOI: 10.1002/pssb.202100462

I. A. Ruiz Alvarado, M. Karmo, E. Runge, and W. G. Schmidt, “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory,”10.1021/acsomega.0c06019__ACS Omega, pp. 6297–6304, 2021, doi:10.1021/acsomega.0c06019 .
LibreCat: /record/22009
DOI: 10.1021/acsomega.0c06019

M. Franz et al., “Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon,”10.1038/s41557-021-00721-2__Nature Chemistry, pp. 828–835, 2021, doi:10.1038/s41557-021-00721-2 .
LibreCat: /record/24975
DOI: 10.1038/s41557-021-00721-2

A. L. Kozub, A. Schindlmayr, U. Gerstmann, and W. G. Schmidt, “Polaronic enhancement of second-harmonic generation in lithium niobate,”10.1103/PhysRevB.104.174110__Physical Review B, vol. 104, p. 174110, 2021, doi:10.1103/PhysRevB.104.174110 .
LibreCat: /record/23418
DOI: 10.1103/PhysRevB.104.174110
WoS: 000720931400007
arXiv: 2106.01145

L. Meier, C. Braun, T. Hannappel, and W. G. 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,”10.1002/pssb.202000463__physica status solidi (b), vol. 258, no. 2, Art. no. 2000463, 2020, doi:10.1002/pssb.202000463 .
LibreCat: /record/40233
DOI: 10.1002/pssb.202000463

E. Speiser, N. Esser, B. Halbig, J. Geurts, W. G. Schmidt, and S. Sanna, “Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures,”10.1016/j.surfrep.2020.100480__Surface Science Reports, vol. 75, no. 1, Art. no. 100480, 2020, doi:10.1016/j.surfrep.2020.100480 .
LibreCat: /record/17067
DOI: 10.1016/j.surfrep.2020.100480

F. Schmidt et al., “Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations,”10.1103/PhysRevResearch.2.043002__Physical Review Research, vol. 2, no. 4, Art. no. 043002, 2020, doi:10.1103/PhysRevResearch.2.043002 .
LibreCat: /record/19190
DOI: 10.1103/PhysRevResearch.2.043002
WoS: 000604206300002