Meier, Armin, Sabuhi Badalov, Timur Biktagirov, Wolf Gero Schmidt, and René Wilhelm. “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation.”https://doi.org/10.1002/chem.202203541__Chemistry – A European Journal 29, no. 22 (2023): e202203541.https://doi.org/10.1002/chem.202203541 .

Badalov, Sabuhi, Adriana Bocchini, Rene Wilhelm, A. L. Kozub, Uwe Gerstmann, and Wolf Gero Schmidt. “Rutile, Anatase, Brookite and Titania Thin Film from Hubbard Corrected and Hybrid DFT.”https://doi.org/10.1088/2053-1591/ace0fa__Materials Research Express, n.d.https://doi.org/10.1088/2053-1591/ace0fa .

Neufeld, Sergej, Uwe Gerstmann, Laura Padberg, Christof Eigner, Gerhard Berth, Christine Silberhorn, Lukas M. Eng, Wolf Gero Schmidt, and Michael Rüsing. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.”https://doi.org/10.3390/cryst13101423__Crystals 13, no. 10 (2023).https://doi.org/10.3390/cryst13101423 .

Ruiz Alvarado, Isaac Azahel, Mohammad Amin Zare Pour, Thomas Hannappel, and Wolf Gero Schmidt. “Structural Fingerprints in the Reflectance Anisotropy of AlInP(001).”https://doi.org/10.1103/physrevb.108.045410__Physical Review B 108, no. 4 (2023).https://doi.org/10.1103/physrevb.108.045410 .

Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.”https://doi.org/10.3390/books978-3-0365-3339-1__In New Trends in Lithium Niobate: From Bulk to Nanocrystals, edited by Gábor Corradi and László Kovács, 231–48. Basel: MDPI, 2022.https://doi.org/10.3390/books978-3-0365-3339-1 .

Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Bound Polaron Formation in Lithium Niobate from Ab Initio Molecular Dynamics.”https://doi.org/10.1007/s00339-022-05577-y__Applied Physics A 128 (2022): 480.https://doi.org/10.1007/s00339-022-05577-y .

Padberg, Laura, Viktor Quiring, Adriana Bocchini, Matteo Santandrea, Uwe Gerstmann, Wolf Gero Schmidt, Christine Silberhorn, and Christof Eigner. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.”https://doi.org/10.3390/cryst12101359__Crystals 12 (2022): 1359.https://doi.org/10.3390/cryst12101359 .

Neufeld, Sergej, Arno Schindlmayr, and Wolf Gero Schmidt. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.”https://doi.org/10.1088/2515-7639/ac3384__Journal of Physics: Materials 5, no. 1 (2022).https://doi.org/10.1088/2515-7639/ac3384 .

Glahn, Luis Joel, Isaac Azahel Ruiz Alvarado, Sergej Neufeld, Mohammad Amin Zare Pour, Agnieszka Paszuk, David Ostheimer, Sahar Shekarabi, et al. “Clean and HydrogenAdsorbed AlInP(001) Surfaces: Structures and Electronic Properties.”https://doi.org/10.1002/pssb.202200308__Physica Status Solidi (b) 259, no. 11 (2022).https://doi.org/10.1002/pssb.202200308 .

Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from Density Functional Theory.”https://doi.org/10.1021/acsomega.2c00948__ACS Omega 7, no. 23 (2022): 19355–64.https://doi.org/10.1021/acsomega.2c00948 .

Moritz, Dominik Christian, Isaac Azahel Ruiz Alvarado, Mohammad Amin Zare Pour, Agnieszka Paszuk, Tilo Frieß, Erich Runge, Jan P. Hofmann, Thomas Hannappel, Wolf Gero Schmidt, and Wolfram Jaegermann. “P-Terminated InP(001) Surfaces: Surface Band Bending and Reactivity to Water.”https://doi.org/10.1021/acsami.2c13352__ACS Applied Materials &;amp; Interfaces 14, no. 41 (2022): 47255–61.https://doi.org/10.1021/acsami.2c13352 .

Karmo, Marsel, Isaac Azahel Ruiz Alvarado, Wolf Gero Schmidt, and Erich Runge. “Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen.”https://doi.org/10.1021/acsomega.1c06019__ACS Omega 7, no. 6 (2022): 5064–68.https://doi.org/10.1021/acsomega.1c06019 .

Murzakhanov, Fadis F., Georgy Vladimirovich Mamin, Sergei Borisovich Orlinskii, Uwe Gerstmann, Wolf Gero Schmidt, Timur Biktagirov, Igor Aharonovich, et al. “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in HBN.”https://doi.org/10.1021/acs.nanolett.1c04610__Nano Letters 22, no. 7 (2022): 2718–24.https://doi.org/10.1021/acs.nanolett.1c04610 .

Bocchini, Adriana, Uwe Gerstmann, Tim Bartley, Hans-Georg Steinrück, Gerald Henkel, and Wolf Gero Schmidt. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.”https://doi.org/10.1103/PhysRevMaterials.6.105401__Phys. Rev. Materials 6 (2022): 105401.https://doi.org/10.1103/PhysRevMaterials.6.105401 .

Bocchini, Adriana, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.”https://doi.org/10.1103/PhysRevB.105.205118__Phys. Rev. B 105 (2022): 205118.https://doi.org/10.1103/PhysRevB.105.205118 .

Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “A Density-Functional Theory Study of Hole and Defect-Bound Exciton Polarons in Lithium Niobate.”https://doi.org/10.3390/cryst12111586__Crystals 12, no. 11 (2022).https://doi.org/10.3390/cryst12111586 .

Jurgen von Bardeleben, Hans, Jean-Louis Cantin, Uwe Gerstmann, Wolf Gero Schmidt, and Timur Biktagirov. “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC.”https://doi.org/10.1021/acs.nanolett.1c02564__Nano Letters 21, no. 19 (2021): 8119–25.https://doi.org/10.1021/acs.nanolett.1c02564 .

Jain, Mitisha, Uwe Gerstmann, Wolf Gero Schmidt, and Hazem Aldahhak. “Adatom Mediated Adsorption of            &;scp&;Nheterocyclic&;/Scp&;            Carbenes on Cu(111) and Au(111).”https://doi.org/10.1002/jcc.26801__Journal of Computational Chemistry 43, no. 6 (2021): 413–20.https://doi.org/10.1002/jcc.26801 .

Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.”https://doi.org/10.3390/cryst11050542__Crystals 11 (2021): 542.https://doi.org/10.3390/cryst11050542 .

Aldahhak, Hazem, Conor Hogan, Susi Lindner, Stephan Appelfeller, Holger Eisele, Wolf Gero Schmidt, Mario Dähne, Uwe Gerstmann, and Martin Franz. “Electronic Structure of the Si(111)3×3B Surface from Theory and Photoemission Spectroscopy.”https://doi.org/10.1103/physrevb.103.035303__Physical Review B 103 (2021): 035303.https://doi.org/10.1103/physrevb.103.035303 .