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

Bardeleben, H. J. von, E. Rauls, and Uwe Gerstmann. “Carbon Vacancy-Related Centers in &;mml:Math Xmlns:Mml="http://Www..Org/1998/Math/MathML"&;&;mml:Mn&;3&;/Mml:Mn&;&;mml:Mi&;C&;/Mml:Mi&;&;/Mml:Math&;-Silicon Carbide: Negative-&;mml:Math Xmlns:Mml="http://Www..Org/1998/Math/MathML"&;&;mml:Mi&;U&;/Mml:Mi&;&;/Mml:Math&; Properties and Structural Transformation.”https://doi.org/10.1103/physrevb.101.184108__Physical Review B 101, no. 18 (2020).https://doi.org/10.1103/physrevb.101.184108 .
LibreCat: /record/40444
DOI: 10.1103/physrevb.101.184108

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

Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.”https://doi.org/10.1103/physrevresearch.2.023071__Physical Review Research 2, no. 2 (2020).https://doi.org/10.1103/physrevresearch.2.023071 .
LibreCat: /record/29745
DOI: 10.1103/physrevresearch.2.023071

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

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 .
LibreCat: /record/29746
DOI: 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 .
LibreCat: /record/10015
DOI: 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 .
LibreCat: /record/13365
DOI: 10.1088/2515-7639/ab29ba
WoS: 000560410300003

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 .
LibreCat: /record/13429
DOI: 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 .
LibreCat: /record/13407
DOI: 10.1039/c7cp04880g

Lichtenstein, T., Z. Mamiyev, C. 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 .
LibreCat: /record/13408
DOI: 10.1103/physrevb.97.165421

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 .
LibreCat: /record/13409
DOI: 10.1103/physrevb.97.115135