Meier, A., Badalov, S., Biktagirov, T., Schmidt, W. G., &; Wilhelm, R. (2023). Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation. Chemistry – A European Journal, 29(22), e202203541.https://doi.org/10.1002/chem.202203541 
LibreCat: /record/43827
DOI: 10.1002/chem.202203541

Badalov, S., Bocchini, A., Wilhelm, R., Kozub, A. L., Gerstmann, U., &; Schmidt, W. G. (n.d.). Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT. Materials Research Express.https://doi.org/10.1088/2053-1591/ace0fa 
LibreCat: /record/45764
DOI: 10.1088/2053-1591/ace0fa

Neufeld, S., Gerstmann, U., Padberg, L., Eigner, C., Berth, G., Silberhorn, C., Eng, L. M., Schmidt, W. G., &; Rüsing, M. (2023). Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family. Crystals, 13(10), Article 1423.https://doi.org/10.3390/cryst13101423 
LibreCat: /record/47997
DOI: 10.3390/cryst13101423

Ruiz Alvarado, I. A., Zare Pour, M. A., Hannappel, T., &; Schmidt, W. G. (2023). Structural fingerprints in the reflectance anisotropy of AlInP(001). Physical Review B, 108(4), Article 045410.https://doi.org/10.1103/physrevb.108.045410 
LibreCat: /record/49634
DOI: 10.1103/physrevb.108.045410

Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., &; Schindlmayr, A. (2022). Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. In G. Corradi &; L. Kovács (Eds.), New Trends in Lithium Niobate: From Bulk to Nanocrystals (pp. 231–248). MDPI.https://doi.org/10.3390/books978-3-0365-3339-1 
LibreCat: /record/30288
DOI: 10.3390/books978-3-0365-3339-1

Krenz, M., Gerstmann, U., &; Schmidt, W. G. (2022). Bound polaron formation in lithium niobate from ab initio molecular dynamics. Applied Physics A, 128, 480.https://doi.org/10.1007/s00339-022-05577-y 
LibreCat: /record/37711
DOI: 10.1007/s00339-022-05577-y

Padberg, L., Quiring, V., Bocchini, A., Santandrea, M., Gerstmann, U., Schmidt, W. G., Silberhorn, C., &; Eigner, C. (2022). DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking. Crystals, 12, 1359.https://doi.org/10.3390/cryst12101359 
LibreCat: /record/33484
DOI: 10.3390/cryst12101359

Neufeld, S., Schindlmayr, A., &; Schmidt, W. G. (2022). Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4. Journal of Physics: Materials, 5(1), Article 015002.https://doi.org/10.1088/2515-7639/ac3384 
LibreCat: /record/26627
DOI: 10.1088/2515-7639/ac3384
WoS: 000721060500001

Glahn, L. J., Ruiz Alvarado, I. A., Neufeld, S., Zare Pour, M. A., Paszuk, A., Ostheimer, D., Shekarabi, S., Romanyuk, O., Moritz, D. C., Hofmann, J. P., Jaegermann, W., Hannappel, T., &; Schmidt, W. G. (2022). Clean and HydrogenAdsorbed AlInP(001) Surfaces: Structures and Electronic Properties. Physica Status Solidi (b), 259(11), Article 2200308.https://doi.org/10.1002/pssb.202200308 
LibreCat: /record/37656
DOI: 10.1002/pssb.202200308

Ruiz Alvarado, I. A., &; Schmidt, W. G. (2022). Water/InP(001) from Density Functional Theory. ACS Omega, 7(23), 19355–19364.https://doi.org/10.1021/acsomega.2c00948 
LibreCat: /record/37710
DOI: 10.1021/acsomega.2c00948

Moritz, D. C., Ruiz Alvarado, I. A., Zare Pour, M. A., Paszuk, A., Frieß, T., Runge, E., Hofmann, J. P., Hannappel, T., Schmidt, W. G., &; Jaegermann, W. (2022). P-Terminated InP(001) Surfaces: Surface Band Bending and Reactivity to Water. ACS Applied Materials &;amp; Interfaces, 14(41), 47255–47261.https://doi.org/10.1021/acsami.2c13352 
LibreCat: /record/37681
DOI: 10.1021/acsami.2c13352

Karmo, M., Ruiz Alvarado, I. A., Schmidt, W. G., &; Runge, E. (2022). Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen. ACS Omega, 7(6), 5064–5068.https://doi.org/10.1021/acsomega.1c06019 
LibreCat: /record/37714
DOI: 10.1021/acsomega.1c06019

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

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

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