Wolf Gero Schmidt

According to our database, Wolf Gero Schmidt authored at least 19 papers between 2008 and 2022.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2022

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

2020

Photocatalytic properties of graphene-supported titania clusters from density-functional theory.

Sabuhi V. Badalov, René Wilhelm, Wolf Gero Schmidt

J. Comput. Chem., 2020

2019

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

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

Current density analysis of electron transport through molecular wires in open quantum systems.

Daijiro Nozaki, Wolf Gero Schmidt

J. Comput. Chem., 2017

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

2016

Density functional theory of the Cu_A-like Cu₂S₂ diamond core in Cu 2II(NGuaS)₂Cl₂.

Matthias Witte, Uwe Gerstmann, Adam Neuba, Gerald Henkel, Wolf Gero Schmidt

J. Comput. Chem., 2016

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

2015

The Cu₂O₂ torture track for a real-life system: [Cu₂(btmgp)₂O₂]²⁺ oxo and peroxo species in density functional calculations.

Martin Rohrmüller, Alexander Hoffmann, Christian Thierfelder, Sonja Herres-Pawlis, Wolf Gero Schmidt

J. Comput. Chem., 2015

Corrigendum: Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (Part II).

Alexander Hoffmann, Martin Rohrmüller, Anton Jesser, Ines dos Santos Vieira, Wolf Gero Schmidt, Sonja Herres-Pawlis

J. Comput. Chem., 2015

2014

Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory.

Anton Jesser, Martin Rohrmüller, Wolf Gero Schmidt, Sonja Herres-Pawlis

J. Comput. Chem., 2014

Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II).

Alexander Hoffmann, Martin Rohrmüller, Anton Jesser, Ines dos Santos Vieira, Wolf Gero Schmidt, Sonja Herres-Pawlis

J. Comput. Chem., 2014

2013

Bis-μ-oxo and μ-η²: η²-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory.

Martin Rohrmüller, Sonja Herres-Pawlis, Matthias Witte, Wolf Gero Schmidt

J. Comput. Chem., 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

Proceedings of the High Performance Computing in Science and Engineering '13, 2013

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

Proceedings of the High Performance Computing in Science and Engineering '13, 2013

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

Proceedings of the High Performance Computing in Science and Engineering '11, 2011

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

Proceedings of the High Performance Computing in Science and Engineering '11, 2011

2010

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

Proceedings of the High Performance Computing in Science and Engineering '10, 2010

2008

Understanding Molecular Recognition and Self-Assembly from Large-Scale Numerical Simulations.

Stephan Blankenburg, Wolf Gero Schmidt

Proceedings of the High Performance Computing on Vector Systems 2008, 2008