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 .
LibreCat: /record/43827
DOI: 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 .
LibreCat: /record/45764
DOI: 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 .
LibreCat: /record/47997
DOI: 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 .
LibreCat: /record/49634
DOI: 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 .
LibreCat: /record/30288
DOI: 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 .
LibreCat: /record/37711
DOI: 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 .
LibreCat: /record/33484
DOI: 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 .
LibreCat: /record/26627
DOI: 10.1088/2515-7639/ac3384
WoS: 000721060500001

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 .
LibreCat: /record/37656
DOI: 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 .
LibreCat: /record/37710
DOI: 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 .
LibreCat: /record/37681
DOI: 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 .
LibreCat: /record/37714
DOI: 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 .
LibreCat: /record/37713
DOI: 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 .
LibreCat: /record/33965
DOI: 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 .
LibreCat: /record/31254
DOI: 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 .
LibreCat: /record/44088
DOI: 10.3390/cryst12111586
WoS: 000895837200001

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 .
LibreCat: /record/29747
DOI: 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 .
LibreCat: /record/40250
DOI: 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 .
LibreCat: /record/21946
DOI: 10.3390/cryst11050542
WoS: 000653822700001

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 .
LibreCat: /record/22010
DOI: 10.1103/physrevb.103.035303