Si(111)-In Nanowire Optical Response from Large-scale Ab Initio Calculations. - Wolf Gero Schmidt; Stefan Wippermann; Eva Rauls; Uwe Gerstmann; Simone Sanna; Christian Thierfelder; Marc Landmann; L. S. dos Santos (High Performance Computing in Science and Engineering, 2010)

Entropy and Metal-Insulator Transition in Atomic-Scale Wires: The Case of In-Si(111)(4×1)/(8×2). - Wolf Gero Schmidt; Eva Rauls; Uwe Gerstmann; Simone Sanna; Marc Landmann; Martin Rohrmüller; Arthus Riefer; Stefan Wippermann (High Performance Computing in Science and Engineering, 2011)

Copper Substrate Catalyzes Tetraazaperopyrene Polymerization. - Wolf Gero Schmidt; Eva Rauls; Uwe Gerstmann; Simone Sanna; Marc Landmann; Martin Rohrmüller; Arthus Riefer; Stefan Wippermann; Stephan Blankenburg (High Performance Computing in Science and Engineering, 2011)

Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor From Massively Parallel Ab Initio Calculations. - Arthus Riefer; Martin Rohrmüller; Marc Landmann; Simone Sanna; Eva Rauls; Nora Jenny Vollmers; Rebecca Hölscher; Matthias Witte; Yanlu Li; Uwe Gerstmann; Arno Schindlmayr; Wolf Gero Schmidt (High Performance Computing in Science and Engineering, 2013)

Polarization Dependent Water Adsorption on the Lithium Niobate Z-Cut Surfaces. - Simone Sanna; Arthus Riefer; Martin Rohrmüller; Marc Landmann; Eva Rauls; Nora Jenny Vollmers; Rebecca Hölscher; Matthias Witte; Yanlu Li; Uwe Gerstmann; Wolf Gero Schmidt (High Performance Computing in Science and Engineering, 2013)

Optical response of the Cu2S2 diamond core in Cu2II(NGuaS)2Cl2. - Matthias Witte; Benjamin Grimm-Lebsanft; Arne Goos; Stephan Binder; Michael Rübhausen; Martin Bernard; Adam Neuba; Serge I. Gorelsky; Uwe Gerstmann; Gerald Henkel; Wolf Gero Schmidt; Sonja Herres-Pawlis (J. Comput. Chem., 2016)

Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2. - Matthias Witte; Uwe Gerstmann; Adam Neuba; Gerald Henkel; Wolf Gero Schmidt (J. Comput. Chem., 2016)

Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. - Andreas Lücke; Uwe Gerstmann; Thomas D. Kühne; Wolf Gero Schmidt (J. Comput. Chem., 2017)

[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. - Matthias Witte; Martin Rohrmüller; Uwe Gerstmann; Gerald Henkel; Wolf Gero Schmidt; Sonja Herres-Pawlis (J. Comput. Chem., 2017)

Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. - Patrick Müller; Kristof Karhan; Matthias Krack; Uwe Gerstmann; Wolf Gero Schmidt; Matthias Bauer; Thomas D. Kühne (J. Comput. Chem., 2019)

Adatom mediated adsorption of N-heterocyclic carbenes on Cu(111) and Au(111). - Mitisha Jain; Uwe Gerstmann; Wolf Gero Schmidt; Hazem Aldahhak (J. Comput. Chem., 2022)