Wolf Gero Schmidt

19 papers Journal 13
YearRankTypeTitle / Venue / Authors
2022 J jnl
Adatom mediated adsorption of N-heterocyclic carbenes on Cu(111) and Au(111).
J. Comput. Chem.
Mitisha Jain, Uwe Gerstmann, Wolf Gero Schmidt, Hazem Aldahhak
2020 J jnl
Photocatalytic properties of graphene-supported titania clusters from density-functional theory.
J. Comput. Chem.
Sabuhi V. Badalov, René Wilhelm, Wolf Gero Schmidt
2019 J jnl
Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes.
J. Comput. Chem.
Patrick Müller, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer, Thomas D. Kühne
2017 J jnl
Current density analysis of electron transport through molecular wires in open quantum systems.
J. Comput. Chem.
Daijiro Nozaki, Wolf Gero Schmidt
2017 J jnl
Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition.
J. Comput. Chem.
Andreas Lücke, Uwe Gerstmann, Thomas D. Kühne, Wolf Gero Schmidt
2017 J jnl
[Cu
J. Comput. Chem.
Matthias Witte, Martin Rohrmüller, Uwe Gerstmann, Gerald Henkel, Wolf Gero Schmidt, Sonja Herres-Pawlis
2016 J jnl
Density functional theory of the Cu
J. Comput. Chem.
Matthias Witte, Uwe Gerstmann, Adam Neuba, Gerald Henkel, Wolf Gero Schmidt
2016 J jnl
Optical response of the Cu
J. Comput. Chem.
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
2015 J jnl
Corrigendum: Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (Part II).
J. Comput. Chem.
Alexander Hoffmann, Martin Rohrmüller, Anton Jesser, Ines dos Santos Vieira, Wolf Gero Schmidt, Sonja Herres-Pawlis
2015 J jnl
The Cu
J. Comput. Chem.
Martin Rohrmüller, Alexander Hoffmann, Christian Thierfelder, Sonja Herres-Pawlis, Wolf Gero Schmidt
2014 J jnl
Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory.
J. Comput. Chem.
Anton Jesser, Martin Rohrmüller, Wolf Gero Schmidt, Sonja Herres-Pawlis
2014 J jnl
Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II).
J. Comput. Chem.
Alexander Hoffmann, Martin Rohrmüller, Anton Jesser, Ines dos Santos Vieira, Wolf Gero Schmidt, Sonja Herres-Pawlis
2013 J jnl
Bis-μ-oxo and μ-η
J. Comput. Chem.
Martin Rohrmüller, Sonja Herres-Pawlis, Matthias Witte, Wolf Gero Schmidt
2013 — ch.
Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor From Massively Parallel Ab Initio Calculations.
High Performance Computing in Science and Engineering
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
2013 — ch.
Polarization Dependent Water Adsorption on the Lithium Niobate Z-Cut Surfaces.
High Performance Computing in Science and Engineering
Simone Sanna, Arthus Riefer, Martin Rohrmüller, Marc Landmann, Eva Rauls, Nora Jenny Vollmers, Rebecca Hölscher, Matthias Witte, Yanlu Li, Uwe Gerstmann, Wolf Gero Schmidt
2011 — ch.
Copper Substrate Catalyzes Tetraazaperopyrene Polymerization.
High Performance Computing in Science and Engineering
Wolf Gero Schmidt, Eva Rauls, Uwe Gerstmann, Simone Sanna, Marc Landmann, Martin Rohrmüller, Arthus Riefer, Stefan Wippermann, Stephan Blankenburg
2011 — ch.
Entropy and Metal-Insulator Transition in Atomic-Scale Wires: The Case of In-Si(111)(4×1)/(8×2).
High Performance Computing in Science and Engineering
Wolf Gero Schmidt, Eva Rauls, Uwe Gerstmann, Simone Sanna, Marc Landmann, Martin Rohrmüller, Arthus Riefer, Stefan Wippermann
2010 — ch.
Si(111)-In Nanowire Optical Response from Large-scale Ab Initio Calculations.
High Performance Computing in Science and Engineering
Wolf Gero Schmidt, Stefan Wippermann, Eva Rauls, Uwe Gerstmann, Simone Sanna, Christian Thierfelder, Marc Landmann, L. S. dos Santos
2008 — ch.
Understanding Molecular Recognition and Self-Assembly from Large-Scale Numerical Simulations.
High Performance Computing on Vector Systems
Stephan Blankenburg, Wolf Gero Schmidt