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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

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 

Badalov, S., Wilhelm, R., &; Schmidt, W. G. (2020). Photocatalytic properties of            graphenesupported            titania clusters from            densityfunctional            theory. Journal of Computational Chemistry, 1921–1930.https://doi.org/10.1002/jcc.26363 

Bocchini, A., Eigner, C., Silberhorn, C., Schmidt, W. G., &; Gerstmann, U. (2020). Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys. Rev. Materials, 4, 124402.https://doi.org/10.1103/PhysRevMaterials.4.124402 

Schmidt, F., Riefer, A., Schmidt, W. G., Schindlmayr, A., Imlau, M., Dobener, F., Mengel, N., Chatterjee, S., &; Sanna, S. (2019). Quasiparticle and excitonic effects in the optical response of KNbO3. Physical Review Materials, 3(5), Article 054401.https://doi.org/10.1103/PhysRevMaterials.3.054401