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 .
LibreCat: /record/22310
DOI: 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 .
LibreCat: /record/22008
DOI: 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 .
LibreCat: /record/40244
DOI: 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 .
LibreCat: /record/22009
DOI: 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 .
LibreCat: /record/24975
DOI: 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 .
LibreCat: /record/23418
DOI: 10.1103/PhysRevB.104.174110
WoS: 000720931400007
arXiv: 2106.01145

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 .
LibreCat: /record/40233
DOI: 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 .
LibreCat: /record/17067
DOI: 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 .
LibreCat: /record/19190
DOI: 10.1103/PhysRevResearch.2.043002
WoS: 000604206300002

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 .
LibreCat: /record/29744
DOI: 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 .
LibreCat: /record/17066
DOI: 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 .
LibreCat: /record/17068
DOI: 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 .
LibreCat: /record/17069
DOI: 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 .
LibreCat: /record/19194
DOI: 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 .
LibreCat: /record/19193
DOI: 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 .
LibreCat: /record/19654
DOI: 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 .
LibreCat: /record/17070
DOI: 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 .
LibreCat: /record/19189
DOI: 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 .
LibreCat: /record/20682
DOI: 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 .
LibreCat: /record/10014
DOI: 10.1103/PhysRevMaterials.3.054401
WoS: 000467044000003