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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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