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 .