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 

Nicholson, C. W., Puppin, M., Lücke, A., Gerstmann, U., Krenz, M., Schmidt, W. G., Rettig, L., Ernstorfer, R., &; Wolf, M. (2019). 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. Physical Review B, 99(15), Article 155107.https://doi.org/10.1103/physrevb.99.155107 

Dues, C., Schmidt, W. G., &; Sanna, S. (2019). Water Splitting Reaction at Polar Lithium Niobate Surfaces. ACS Omega, 3850–3859.https://doi.org/10.1021/acsomega.8b03271 

Neufeld, S., Bocchini, A., Gerstmann, U., Schindlmayr, A., &; Schmidt, W. G. (2019). Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials, 2, 045003.https://doi.org/10.1088/2515-7639/ab29ba 

Bocchini, A., Neufeld, S., Gerstmann, U., &; Schmidt, W. G. (2019). Oxygen and potassium vacancies in KTP calculated from first principles. Journal of Physics: Condensed Matter, 31, 385401.https://doi.org/10.1088/1361-648x/ab295c 

Naumova, M., Khakhulin, D., Rebarz, M., Rohrmüller, M., Dicke, B., Biednov, M.,https://doi.org/10.1039/c7cp04880g__Rübhausen, M. (2018). Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex. Physical Chemistry Chemical Physics, 6274–6286.https://doi.org/10.1039/c7cp04880g 

Lichtenstein, T., Mamiyev, Z., Braun, C., Sanna, S., Schmidt, W. G., Tegenkamp, C., &; Pfnür, H. (2018). Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B, 97(16).https://doi.org/10.1103/physrevb.97.165421 

Biktagirov, T., Schmidt, W. G., &; Gerstmann, U. (2018). Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy. Physical Review B, 97(11).https://doi.org/10.1103/physrevb.97.115135 

Friedrich, M., Schmidt, W. G., Schindlmayr, A., &; Sanna, S. (2018). Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]. Physical Review Materials, 2(1).https://doi.org/10.1103/PhysRevMaterials.2.019902 

Halbig, B., Liebhaber, M., Bass, U., Geurts, J., Speiser, E., Räthel, J.,https://doi.org/10.1103/physrevb.97.035412__Sanna, S. (2018). Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction. Physical Review B, 97(3).https://doi.org/10.1103/physrevb.97.035412 

Seino, K., Sanna, S., &; Schmidt, W. G. (2018). Temperature stabilizes rough Au/Ge(001) surface reconstructions. Surface Science, 667, 101–104.https://doi.org/10.1016/j.susc.2017.10.005 

Lichtenstein, T., Mamiyev, Z., Braun, C., Sanna, S., Schmidt, W. G., Tegenkamp, C., &; Pfnür, H. (2018). Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B, 97(16).https://doi.org/10.1103/physrevb.97.165421 

Esser, N., &; Schmidt, W. G. (2018). Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution. Physica Status Solidi (b), 256, Article 1800314.https://doi.org/10.1002/pssb.201800314 

Schmidt, C., Bühler, J., Heinrich, A.-C., Allerbeck, J., Podzimski, R., Berghoff, D., Meier, T., Schmidt, W. G., Reichl, C., Wegscheider, W., Brida, D., &; Leitenstorfer, A. (2018). Signatures of transient Wannier-Stark localization in bulk gallium arsenide. Nature Communications, 9, Article 2890.https://doi.org/10.1038/s41467-018-05229-x 

Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., &; Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry, 712–716.https://doi.org/10.1002/jcc.25641 

Mamiyev, Z., Lichtenstein, T., Tegenkamp, C., Braun, C., Schmidt, W. G., Sanna, S., &; Pfnür, H. (2018). Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation. Physical Review Materials, 2(6).https://doi.org/10.1103/physrevmaterials.2.066002 

Biktagirov, T., Schmidt, W. G., Gerstmann, U., Yavkin, B., Orlinskii, S., Baranov, P., Dyakonov, V., &; Soltamov, V. (2018). Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC. Physical Review B, 98(19).https://doi.org/10.1103/physrevb.98.195204 

Braun, C., Gerstmann, U., &; Schmidt, W. G. (2018). Spin pairing versus spin chains at Si(553)-Au surfaces. Physical Review B, 98(12).https://doi.org/10.1103/physrevb.98.121402