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 .

Neufeld, Sergej, Adriana Bocchini, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.”https://doi.org/10.1103/physrevmaterials.5.064407__Physical Review Materials, 2021.https://doi.org/10.1103/physrevmaterials.5.064407 .

Plaickner, Julian, Eugen Speiser, Christian Braun, Wolf Gero Schmidt, Norbert Esser, and Simone Sanna. “Surface Localized Phonon Modes at the Si(553)-Au Nanowire System.”https://doi.org/10.1103/physrevb.103.115441__Physical Review B, 2021.https://doi.org/10.1103/physrevb.103.115441 .

Meier, Lukas, and Wolf Gero Schmidt. “GaInP/AlInP(001) Interfaces from Density Functional Theory.”https://doi.org/10.1002/pssb.202100462__Physica Status Solidi (b) 259, no. 1 (2021).https://doi.org/10.1002/pssb.202100462 .

Ruiz Alvarado, Isaac Azahel, Marsel Karmo, Erich Runge, and Wolf Gero Schmidt. “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory.”https://doi.org/10.1021/acsomega.0c06019__ACS Omega, 2021, 6297–6304.https://doi.org/10.1021/acsomega.0c06019 .

Franz, Martin, Sandhya Chandola, Maximilian Koy, Robert Zielinski, Hazem Aldahhak, Mowpriya Das, Matthias Freitag, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.”https://doi.org/10.1038/s41557-021-00721-2__Nature Chemistry, 2021, 828–35.https://doi.org/10.1038/s41557-021-00721-2 .

Kozub, Agnieszka L., Arno Schindlmayr, Uwe Gerstmann, and Wolf Gero Schmidt. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.”https://doi.org/10.1103/PhysRevB.104.174110__Physical Review B 104 (2021): 174110.https://doi.org/10.1103/PhysRevB.104.174110 .

Meier, Lukas, Christian Braun, Thomas Hannappel, and Wolf Gero Schmidt. “Band Alignment at Ga            <sub>              x            </sub>            In            <sub>              1–              x            </sub>            P/Al            <sub>              y            </sub>            In            <sub>              1–              y            </sub>            P Alloy Interfaces from Hybrid Density Functional Theory Calculations.”https://doi.org/10.1002/pssb.202000463__Physica Status Solidi (b) 258, no. 2 (2020).https://doi.org/10.1002/pssb.202000463 .

Speiser, Eugen, Norbert Esser, Benedikt Halbig, Jean Geurts, Wolf Gero Schmidt, and Simone Sanna. “Vibrational Raman Spectroscopy on Adsorbate-Induced Low-Dimensional Surface Structures.”https://doi.org/10.1016/j.surfrep.2020.100480__Surface Science Reports 75, no. 1 (2020).https://doi.org/10.1016/j.surfrep.2020.100480 .

Schmidt, Falko, Agnieszka L. Kozub, Timur Biktagirov, Christof Eigner, Christine Silberhorn, Arno Schindlmayr, Wolf Gero Schmidt, and Uwe Gerstmann. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.”https://doi.org/10.1103/PhysRevResearch.2.043002__Physical Review Research 2, no. 4 (2020).https://doi.org/10.1103/PhysRevResearch.2.043002 .

Rosenthal, Marta, Jörg Lindner, Uwe Gerstmann, Armin Meier, Wolf Gero Schmidt, and René Wilhelm. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.”https://doi.org/10.1039/d0ra08749a__RSC Advances 10, no. 70 (2020): 42930–37.https://doi.org/10.1039/d0ra08749a .

Aldahhak, Hazem, Paulina Powroanik, Piotr Pander, Wiesaw Jakubik, Fernando B. Dias, Wolf Gero Schmidt, Uwe Gerstmann, and Maciej Krzywiecki. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.”https://doi.org/10.1021/acs.jpcc.9b11116__The Journal of Physical Chemistry C, no. 124 (2020): 6090–6102.https://doi.org/10.1021/acs.jpcc.9b11116 .

Braun, Christian, Sergej Neufeld, Uwe Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, and Wolf Gero Schmidt. “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.”https://doi.org/10.1103/physrevlett.124.146802__Physical Review Letters 124, no. 14 (2020).https://doi.org/10.1103/physrevlett.124.146802 .

Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.”https://doi.org/10.1103/physrevresearch.2.022024__Physical Review Research 2, no. 2 (2020).https://doi.org/10.1103/physrevresearch.2.022024 .

Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.”https://doi.org/10.1103/physrevresearch.2.022024__Physical Review Research, 2020.https://doi.org/10.1103/physrevresearch.2.022024 .

Niederhausen, Jens, Rowan W. MacQueen, Klaus Lips, Hazem Aldahhak, Wolf Gero Schmidt, and Uwe Gerstmann. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.”https://doi.org/10.1021/acs.langmuir.0c01154__Langmuir, 2020, 9099–9113.https://doi.org/10.1021/acs.langmuir.0c01154 .

Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.”https://doi.org/10.1021/acsomega.0c03483__ACS Omega, 2020, 24057–63.https://doi.org/10.1021/acsomega.0c03483 .

Navickas, Marius, Laisvydas Giribnas, Vidmantas Kalendra, Timur Biktagirov, Uwe Gerstmann, Wolf Gero Schmidt, Mirosaw Mczka, Andreas Pöppl, Jbras Banys, and Mantas Simnas. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [N][Zn(HCOO)3] Hybrid Formate Framework.”https://doi.org/10.1039/d0cp01612h__Physical Chemistry Chemical Physics 22 (2020): 8513–21.https://doi.org/10.1039/d0cp01612h .

Badalov, Sabuhi, René Wilhelm, and Wolf Gero Schmidt. “Photocatalytic Properties of            Graphenesupported            Titania Clusters from            Densityfunctional            Theory.”https://doi.org/10.1002/jcc.26363__Journal of Computational Chemistry, 2020, 1921–30.https://doi.org/10.1002/jcc.26363 .

Bocchini, Adriana, Christof Eigner, Christine Silberhorn, Wolf Gero Schmidt, and Uwe Gerstmann. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.”https://doi.org/10.1103/PhysRevMaterials.4.124402__Phys. Rev. Materials 4 (2020): 124402.https://doi.org/10.1103/PhysRevMaterials.4.124402 .

Schmidt, Falko, Arthur Riefer, Wolf Gero Schmidt, Arno Schindlmayr, Mirco Imlau, Florian Dobener, Nils Mengel, Sangam Chatterjee, and Simone Sanna. “Quasiparticle and Excitonic Effects in the Optical Response of KNbO3.”https://doi.org/10.1103/PhysRevMaterials.3.054401__Physical Review Materials 3, no. 5 (2019).https://doi.org/10.1103/PhysRevMaterials.3.054401 .

Nicholson, C. W., M. Puppin, A. Lücke, Uwe Gerstmann, Marvin Krenz, Wolf Gero Schmidt, L. Rettig, R. Ernstorfer, and M. Wolf. “Excited-State Band Mapping and Momentum-Resolved Ultrafast Population Dynamics in In/Si(111) Nanowires Investigated with XUV-Based Time- and Angle-Resolved Photoemission Spectroscopy.”https://doi.org/10.1103/physrevb.99.155107__Physical Review B 99, no. 15 (2019).https://doi.org/10.1103/physrevb.99.155107 .

Dues, Christof, Wolf Gero Schmidt, and Simone Sanna. “Water Splitting Reaction at Polar Lithium Niobate Surfaces.”https://doi.org/10.1021/acsomega.8b03271__ACS Omega, 2019, 3850–59.https://doi.org/10.1021/acsomega.8b03271 .

Neufeld, Sergej, Adriana Bocchini, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.”https://doi.org/10.1088/2515-7639/ab29ba__Journal of Physics: Materials 2 (2019): 045003.https://doi.org/10.1088/2515-7639/ab29ba .

Bocchini, Adriana, Sergej Neufeld, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.”https://doi.org/10.1088/1361-648x/ab295c__Journal of Physics: Condensed Matter 31 (2019): 385401.https://doi.org/10.1088/1361-648x/ab295c .

Naumova, Maria, Dmitry Khakhulin, Mateusz Rebarz, Martin Rohrmüller, Benjamin Dicke, Mykola Biednov, Alexander Britz, et al. “Structural Dynamics upon Photoexcitation-Induced Charge Transfer in a Dicopper(i)–Disulfide Complex.”https://doi.org/10.1039/c7cp04880g__Physical Chemistry Chemical Physics, 2018, 6274–86.https://doi.org/10.1039/c7cp04880g .

Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Calculation of Spin-Spin Zero-Field Splitting within Periodic Boundary Conditions: Towards All-Electron Accuracy.”https://doi.org/10.1103/physrevb.97.115135__Physical Review B 97, no. 11 (2018).https://doi.org/10.1103/physrevb.97.115135 .

Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Erratum: Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory [Phys. Rev. Materials 1, 034401 (2017)].”https://doi.org/10.1103/PhysRevMaterials.2.019902__Physical Review Materials 2, no. 1 (2018).https://doi.org/10.1103/PhysRevMaterials.2.019902 .

Halbig, B., M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola, et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface Reconstruction.”https://doi.org/10.1103/physrevb.97.035412__Physical Review B 97, no. 3 (2018).https://doi.org/10.1103/physrevb.97.035412 .

Seino, Kaori, Simone Sanna, and Wolf Gero Schmidt. “Temperature Stabilizes Rough Au/Ge(001) Surface Reconstructions.”https://doi.org/10.1016/j.susc.2017.10.005__Surface Science 667 (2018): 101–4.https://doi.org/10.1016/j.susc.2017.10.005 .

Lichtenstein, T., Z. Mamiyev, Christian Braun, S. Sanna, Wolf Gero Schmidt, C. Tegenkamp, and H. Pfnür. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.”https://doi.org/10.1103/physrevb.97.165421__Physical Review B 97, no. 16 (2018).https://doi.org/10.1103/physrevb.97.165421 .