Band alignment at InP/TiO<sub>2</sub> interfaces from density-functional theory
I.A. Ruiz Alvarado, C. Dreßler, W.G. Schmidt, Journal of Physics: Condensed Matter 37 (2024).

Oxygen and potassium vacancies in KTP calculated from first principles
A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics: Condensed Matter 31 (2019) 385401.

LiNbO3 surfaces from a microscopic perspective
S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).

Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N.L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, Journal of Physics: Condensed Matter 29 (2017).

Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling
H. Liu, D.F. Heinze, H. Thanh Duc, S. Schumacher, T. Meier, Journal of Physics: Condensed Matter 27 (2015).

Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling
H. Liu, D.F. Heinze, H. Thanh Duc, S. Schumacher, T. Meier, Journal of Physics: Condensed Matter 27 (2015).

The atomic structure of ternary amorphous TixSi1xO2hybrid oxides
M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, W.G. Schmidt, Journal of Physics: Condensed Matter 26 (2014).

The effect of (N)2Sxpassivation on the (311)A GaAs surface and its use in AlGaAs/GaAs heterostructure devices
D.J. Carrad, A.M. Burke, P.J. Reece, R.W. Lyttleton, D.E.J. Waddington, A. Rai, D. Reuter, A.D. Wieck, A.P. Micolich, Journal of Physics: Condensed Matter 25 (2013).

Elemental distribution, solute solubility and defect free volume in nanocrystalline restricted-equilibrium Cu–Ag alloys
T. Riedl, A. Kirchner, K. Eymann, A. Shariq, R. Schlesiger, G. Schmitz, M. Ruhnow, B. Kieback, Journal of Physics: Condensed Matter 25 (2013).

Photoluminescence lineshape features of carbon ;4-doped GaAs heterostructures
J. Schuster, T.Y. Kim, E. Batke, D. Reuter, A.D. Wieck, Journal of Physics: Condensed Matter 24 (2012).

The electronic structure and optical response of rutile, anatase and brookite TiO2
M. Landmann, E. Rauls, W.G. Schmidt, Journal of Physics: Condensed Matter 24 (2012).

Spin resolved photoelectron spectroscopy of [Mn6IIICrIII]3 +single-molecule magnets and of manganese compounds as reference layers
A. Helmstedt, N. Müller, A. Gryzia, N. Dohmeier, A. Brechling, M. Sacher, U. Heinzmann, V. Hoeke, E. Krickemeyer, T. Glaser, S. Bouvron, M. Fonin, M. Neumann, Journal of Physics: Condensed Matter 23 (2011).

Glutamic acid adsorbed on Ag(110): direct and indirect molecular interactions
S. Blankenburg, W.G. Schmidt, Journal of Physics: Condensed Matter 21 (2009).

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, Journal of Physics: Condensed Matter 21 (2009).

Coherent optoelectronics with single quantum dots
A. Zrenner, P. Ester, S. Michaelis de Vasconcellos, M.C. Hübner, L. Lackmann, S. Stufler, M. Bichler, Journal of Physics: Condensed Matter 20 (2008).

Theoretical and experimental investigations of Coulomb blockade in coupled quantum dot systems
F.J. Kaiser, S. Kohler, P. Hänggi, M. Malecha, J. Ebbecke, A. Wixforth, H.W. Schumacher, B. Kästner, D. Reuter, A.D. Wieck, Journal of Physics: Condensed Matter (2008).

Theoretical study of the localization of excess electrons at the surface of ice
A. Hermann, P. Schwerdtfeger, W.G. Schmidt, Journal of Physics: Condensed Matter 20 (2008).

Charge and spin dynamics in a two-dimensional electron gas
A. Pugelys, P.J. Rizo, K. Ivanin, A. Slachter, D. Reuter, A.D. Wieck, C.H. van der Wal, P.H.M. van Loosdrecht, Journal of Physics: Condensed Matter (2007).

Femtosecond time-resolved five-wave mixing at silicon surfaces
T. Meier, M. Reichelt, S.W. Koch, U. Höfer, Journal of Physics: Condensed Matter 17 (2005) 1–4.

Femtosecond time-resolved five-wave mixing at silicon surfaces
T. Meier, M. Reichelt, S.W. Koch, U. Höfer, Journal of Physics: Condensed Matter 17 (2005) 1–4.