A. Meier, S. Badalov, T. Biktagirov, W. G. Schmidt, and R. Wilhelm, “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation,”10.1002/chem.202203541__Chemistry – A European Journal, vol. 29, no. 22, p. e202203541, 2023, doi:10.1002/chem.202203541 .
LibreCat: /record/43827
DOI: 10.1002/chem.202203541

S. Badalov, A. Bocchini, R. Wilhelm, A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT,”10.1088/2053-1591/ace0fa__Materials Research Express, doi:10.1088/2053-1591/ace0fa .
LibreCat: /record/45764
DOI: 10.1088/2053-1591/ace0fa

S. Neufeld et al., “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family,”10.3390/cryst13101423__Crystals, vol. 13, no. 10, Art. no. 1423, 2023, doi:10.3390/cryst13101423 .
LibreCat: /record/47997
DOI: 10.3390/cryst13101423

I. A. Ruiz Alvarado, M. A. Zare Pour, T. Hannappel, and W. G. Schmidt, “Structural fingerprints in the reflectance anisotropy of AlInP(001),”10.1103/physrevb.108.045410__Physical Review B, vol. 108, no. 4, Art. no. 045410, 2023, doi:10.1103/physrevb.108.045410 .
LibreCat: /record/49634
DOI: 10.1103/physrevb.108.045410

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,” in New Trends in Lithium Niobate: From Bulk to Nanocrystals, G. Corradi and L. Kovács, Eds. Basel: MDPI, 2022, pp. 231–248.
LibreCat: /record/30288
DOI: 10.3390/books978-3-0365-3339-1

M. Krenz, U. Gerstmann, and W. G. Schmidt, “Bound polaron formation in lithium niobate from ab initio molecular dynamics,”10.1007/s00339-022-05577-y__Applied Physics A, vol. 128, p. 480, 2022, doi:10.1007/s00339-022-05577-y .
LibreCat: /record/37711
DOI: 10.1007/s00339-022-05577-y

L. Padberg et al., “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking,”10.3390/cryst12101359__Crystals, vol. 12, p. 1359, 2022, doi:10.3390/cryst12101359 .
LibreCat: /record/33484
DOI: 10.3390/cryst12101359

S. Neufeld, A. Schindlmayr, and W. G. Schmidt, “Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4,”10.1088/2515-7639/ac3384__Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015002, 2022, doi:10.1088/2515-7639/ac3384 .
LibreCat: /record/26627
DOI: 10.1088/2515-7639/ac3384
WoS: 000721060500001

L. J. Glahn et al., “Clean and HydrogenAdsorbed AlInP(001) Surfaces: Structures and Electronic Properties,”10.1002/pssb.202200308__physica status solidi (b), vol. 259, no. 11, Art. no. 2200308, 2022, doi:10.1002/pssb.202200308 .
LibreCat: /record/37656
DOI: 10.1002/pssb.202200308

I. A. Ruiz Alvarado and W. G. Schmidt, “Water/InP(001) from Density Functional Theory,”10.1021/acsomega.2c00948__ACS Omega, vol. 7, no. 23, pp. 19355–19364, 2022, doi:10.1021/acsomega.2c00948 .
LibreCat: /record/37710
DOI: 10.1021/acsomega.2c00948

D. C. Moritz et al., “P-Terminated InP(001) Surfaces: Surface Band Bending and Reactivity to Water,”10.1021/acsami.2c13352__ACS Applied Materials &;amp; Interfaces, vol. 14, no. 41, pp. 47255–47261, 2022, doi:10.1021/acsami.2c13352 .
LibreCat: /record/37681
DOI: 10.1021/acsami.2c13352

M. Karmo, I. A. Ruiz Alvarado, W. G. Schmidt, and E. Runge, “Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen,”10.1021/acsomega.1c06019__ACS Omega, vol. 7, no. 6, pp. 5064–5068, 2022, doi:10.1021/acsomega.1c06019 .
LibreCat: /record/37714
DOI: 10.1021/acsomega.1c06019

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

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

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