Nguyen, T. T. N., Sollfrank, T., Tegenkamp, C., Rauls, E., &; Gerstmann, U. (2021). Impact of screening and relaxation on weakly coupled two-dimensional heterostructures. Physical Review B, 103, L201408.https://doi.org/10.1103/physrevb.103.l201408 
LibreCat: /record/22881
DOI: 10.1103/physrevb.103.l201408

Neufeld, S., Bocchini, A., &; Schmidt, W. G. (2021). Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory. Physical Review Materials.https://doi.org/10.1103/physrevmaterials.5.064407 
LibreCat: /record/22310
DOI: 10.1103/physrevmaterials.5.064407

Plaickner, J., Speiser, E., Braun, C., Schmidt, W. G., Esser, N., &; Sanna, S. (2021). Surface localized phonon modes at the Si(553)-Au nanowire system. Physical Review B.https://doi.org/10.1103/physrevb.103.115441 
LibreCat: /record/22008
DOI: 10.1103/physrevb.103.115441

Meier, L., &; Schmidt, W. G. (2021). GaInP/AlInP(001) Interfaces from Density Functional Theory. Physica Status Solidi (b), 259(1), Article 2100462.https://doi.org/10.1002/pssb.202100462 
LibreCat: /record/40244
DOI: 10.1002/pssb.202100462

Ruiz Alvarado, I. A., Karmo, M., Runge, E., &; Schmidt, W. G. (2021). InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory. ACS Omega, 6297–6304.https://doi.org/10.1021/acsomega.0c06019 
LibreCat: /record/22009
DOI: 10.1021/acsomega.0c06019

Franz, M., Chandola, S., Koy, M., Zielinski, R., Aldahhak, H., Das, M., Freitag, M., Gerstmann, U., Liebig, D., Hoffmann, A. K., Rosin, M., Schmidt, W. G., Hogan, C., Glorius, F., Esser, N., &; Dähne, M. (2021). Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon. Nature Chemistry, 828–835.https://doi.org/10.1038/s41557-021-00721-2 
LibreCat: /record/24975
DOI: 10.1038/s41557-021-00721-2

Kozub, A. L., Schindlmayr, A., Gerstmann, U., &; Schmidt, W. G. (2021). Polaronic enhancement of second-harmonic generation in lithium niobate. Physical Review B, 104, 174110.https://doi.org/10.1103/PhysRevB.104.174110 
LibreCat: /record/23418
DOI: 10.1103/PhysRevB.104.174110
WoS: 000720931400007
arXiv: 2106.01145

Meier, L., Braun, C., Hannappel, T., &; Schmidt, W. G. (2020). 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. Physica Status Solidi (b), 258(2), Article 2000463.https://doi.org/10.1002/pssb.202000463 
LibreCat: /record/40233
DOI: 10.1002/pssb.202000463

Speiser, E., Esser, N., Halbig, B., Geurts, J., Schmidt, W. G., &; Sanna, S. (2020). Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures. Surface Science Reports, 75(1), Article 100480.https://doi.org/10.1016/j.surfrep.2020.100480 
LibreCat: /record/17067
DOI: 10.1016/j.surfrep.2020.100480

Schmidt, F., Kozub, A. L., Biktagirov, T., Eigner, C., Silberhorn, C., Schindlmayr, A., Schmidt, W. G., &; Gerstmann, U. (2020). Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research, 2(4), Article 043002.https://doi.org/10.1103/PhysRevResearch.2.043002 
LibreCat: /record/19190
DOI: 10.1103/PhysRevResearch.2.043002
WoS: 000604206300002

Rosenthal, M., Lindner, J., Gerstmann, U., Meier, A., Schmidt, W. G., &; Wilhelm, R. (2020). A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide. RSC Advances, 10(70), 42930–42937.https://doi.org/10.1039/d0ra08749a 
LibreCat: /record/29744
DOI: 10.1039/d0ra08749a

Aldahhak, H., Powroanik, P., Pander, P., Jakubik, W., Dias, F. B., Schmidt, W. G., Gerstmann, U., &; Krzywiecki, M. (2020). Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. The Journal of Physical Chemistry C, 124, 6090–6102.https://doi.org/10.1021/acs.jpcc.9b11116 
LibreCat: /record/17066
DOI: 10.1021/acs.jpcc.9b11116

Braun, C., Neufeld, S., Gerstmann, U., Sanna, S., Plaickner, J., Speiser, E., Esser, N., &; Schmidt, W. G. (2020). Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces. Physical Review Letters, 124(14).https://doi.org/10.1103/physrevlett.124.146802 
LibreCat: /record/17068
DOI: 10.1103/physrevlett.124.146802

Biktagirov, T., Schmidt, W. G., &; Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research, 2(2).https://doi.org/10.1103/physrevresearch.2.022024 
LibreCat: /record/17069
DOI: 10.1103/physrevresearch.2.022024

Biktagirov, T., Schmidt, W. G., &; Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research.https://doi.org/10.1103/physrevresearch.2.022024 
LibreCat: /record/19194
DOI: 10.1103/physrevresearch.2.022024

Niederhausen, J., MacQueen, R. W., Lips, K., Aldahhak, H., Schmidt, W. G., &; Gerstmann, U. (2020). Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. Langmuir, 9099–9113.https://doi.org/10.1021/acs.langmuir.0c01154 
LibreCat: /record/19193
DOI: 10.1021/acs.langmuir.0c01154

Krenz, M., Gerstmann, U., &; Schmidt, W. G. (2020). Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. ACS Omega, 24057–24063.https://doi.org/10.1021/acsomega.0c03483 
LibreCat: /record/19654
DOI: 10.1021/acsomega.0c03483

von Bardeleben, H. J., Rauls, E., &; Gerstmann, U. (2020). 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. Physical Review B, 101(18), Article 184108.https://doi.org/10.1103/physrevb.101.184108 
LibreCat: /record/40444
DOI: 10.1103/physrevb.101.184108

Navickas, M., Giribnas, L., Kalendra, V., Biktagirov, T., Gerstmann, U., Schmidt, W. G., Mczka, M., Pöppl, A., Banys, J., &; Simnas, M. (2020). Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [N][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics, 22, 8513–8521.https://doi.org/10.1039/d0cp01612h 
LibreCat: /record/17070
DOI: 10.1039/d0cp01612h

Biktagirov, T., &; Gerstmann, U. (2020). Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research, 2(2), Article 023071.https://doi.org/10.1103/physrevresearch.2.023071 
LibreCat: /record/29745
DOI: 10.1103/physrevresearch.2.023071