Wolf Gero Schmidt

发表

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

Alexander Hoffmann, Sonja Herres-Pawlis, Martin Rohrmüller, 2015, J. Comput. Chem..

Large-Scale Simulations for Understanding Surface Optical Spectra

Frank Fuchs, Wolf Gero Schmidt, Andreas Hermann, 2006, High Performance Computing in Science and Engineering.

Si(111)-In Nanowire Optical Response from Large-scale Ab Initio Calculations

Christian Thierfelder, Wolf Gero Schmidt, S. Wippermann, 2010, High Performance Computing in Science and Engineering.

Polarization Dependent Water Adsorption on the Lithium Niobate Z-Cut Surfaces

Y. Li, Matthias Witte, Martin Rohrmüller, 2013, High Performance Computing in Science and Engineering.

Impact of finite‐temperature and condensed‐phase effects on theoretical X‐ray absorption spectra of transition metal complexes

Patrick Müller, Matthias Krack, Matthias Bauer, 2018, J. Comput. Chem..

Optical response of the Cu2S2 diamond core in Cu2II (NGuaS)2Cl2

Sonja Herres-Pawlis, Wolf Gero Schmidt, Uwe Gerstmann, 2016, J. Comput. Chem..

Geometrical and optical benchmarking of copper guanidine–quinoline complexes: Insights from TD‐DFT and many‐body perturbation theory†

Sonja Herres-Pawlis, Martin Rohrmüller, Wolf Gero Schmidt, 2014, J. Comput. Chem..

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

Wolf Gero Schmidt, Stephan Blankenburg, W. Schmidt, 2008, High Performance Computing on Vector Systems.

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

Sonja Herres-Pawlis, Matthias Witte, Martin Rohrmüller, 2013, J. Comput. Chem..

Surface Charge of Clean LiNbO3 Z-Cut Surfaces

Matthias Witte, Martin Rohrmüller, Wolf Gero Schmidt, 2015, HiPC 2015.

Efficient PAW‐based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition

Wolf Gero Schmidt, Thomas D. Kühne, Uwe Gerstmann, 2017, J. Comput. Chem..

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

Wolf Gero Schmidt, Daijiro Nozaki, W. Schmidt, 2017, J. Comput. Chem..

[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus

Sonja Herres-Pawlis, Matthias Witte, Martin Rohrmüller, 2017, J. Comput. Chem..

Copper Substrate Catalyzes Tetraazaperopyrene Polymerization

Martin Rohrmüller, Wolf Gero Schmidt, S. Wippermann, 2011, High Performance Computing in Science and Engineering.

Entropy and Metal-Insulator Transition in Atomic-Scale Wires: The Case of In-Si(111)(4×1)/(8×2)

Martin Rohrmüller, Wolf Gero Schmidt, S. Wippermann, 2011, High Performance Computing in Science and Engineering.

Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor From Massively Parallel Ab Initio Calculations

Y. Li, Matthias Witte, Martin Rohrmüller, 2013, High Performance Computing in Science and Engineering.

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

Alexander Hoffmann, Sonja Herres-Pawlis, Ines dos Santos Vieira, 2015, J. Comput. Chem..

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

Alexander Hoffmann, Sonja Herres-Pawlis, Ines dos Santos Vieira, 2014, J. Comput. Chem..

2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response

Jens Eberhard, Jochen Mattay, Wolf Gero Schmidt, 2012 .

Lithium niobate X-cut, Y-cut, and Z-cut surfaces from ab initio theory

Wolf Gero Schmidt, Simone Sanna, 2010 .

Optical anisotropy of the In/Si(1 1 1)(4 × 1)/(8 × 2) nanowire array

Wolf Gero Schmidt, Stefan Martin Wippermann, W. Schmidt, 2009 .

Spatial modulation of molecular adsorption energies due to indirect interaction

Wolf Gero Schmidt, Stephan Blankenburg, 2008 .

Understanding reflectance anisotropy: Surface-state signatures and bulk-related features

Friedhelm Bechstedt, Jerry Bernholc, Wolf Gero Schmidt, 2000 .

Nanowire-induced optical anisotropy of the Si(111)-In surface

Wenchang Lu, Jerry Bernholc, Wolf Gero Schmidt, 2003 .

Second-harmonic polarizability including electron-hole attraction from band-structure theory

Friedhelm Bechstedt, Wolf Gero Schmidt, P. H. Hahn, 2005 .

EfficientO(N2)method to solve the Bethe-Salpeter equation

Friedhelm Bechstedt, Wolf Gero Schmidt, P. H. Hahn, 2003 .

Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.

Alexander Hoffmann, Sonja Herres-Pawlis, Martin Rohrmüller, 2016, Inorganic chemistry.

Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy: ab initio predictions

Frank Fuchs, Friedhelm Bechstedt, Wenchang Lu, 2004 .

Strongly bonded water monomers on the ice Ih basal plane: Density-functional calculations

Peter Schwerdtfeger, Wolf Gero Schmidt, Andreas Hermann, 2006 .

Do we know the band gap of lithium niobate

Wolf Gero Schmidt, Arno Schindlmayr, Simone Sanna, 2010 .

Surface phase diagram of (24) and (42) reconstructions of GaAs(001)

Friedhelm Bechstedt, Wolf Gero Schmidt, F. Bechstedt, 2000 .

LiNbO3 ground- and excited-state properties from first-principles calculations

Frank Fuchs, Wolf Gero Schmidt, Jürgen Furthmüller, 2008 .

Group-VII point defects in ZnSe

Wolf Gero Schmidt, Eva Rauls, W. Schmidt, 2011 .

Semiempirical van der Waals correction to the density functional description of solids and molecular structures

Friedhelm Bechstedt, Wolf Gero Schmidt, Frank Ortmann, 2006 .

Methane adsorption on graphene from first principles including dispersion interaction

Matthias Witte, Wolf Gero Schmidt, Eva Rauls, 2011 .

Calculation of surface optical properties: from qualitative understanding to quantitative predictions

Friedhelm Bechstedt, Wenchang Lu, Jerry Bernholc, 2004 .

Atomic indium nanowires on Si(1 1 1): the (4 × 1)–(8 × 2) phase transition studied with reflectance anisotropy spectroscopy

Wenbin Lu, Jerry Bernholc, Wolf Gero Schmidt, 2004 .

LiNbO3 surfaces from a microscopic perspective

Wolf Gero Schmidt, Simone Sanna, W. Schmidt, 2017, Journal of physics. Condensed matter : an Institute of Physics journal.

Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN

Christoph Cobet, Wolf Gero Schmidt, Donat Josef As, 2013 .

Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics

Friedhelm Bechstedt, Wolf Gero Schmidt, P. H. Hahn, 2005 .

Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory

Wolf Gero Schmidt, Simone Sanna, W. Schmidt, 2010 .

Terrace and step contributions to the optical anisotropy of Si(001) surfaces

Friedhelm Bechstedt, Jerry Bernholc, Wolf Gero Schmidt, 2001 .

Adsorption of phenylglycine on copper: Density functional calculations

Wolf Gero Schmidt, W. Schmidt, S. Blankenburg, 2006 .

Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory

Wolf Gero Schmidt, Simone Sanna, Sebastian Rode, 2014 .

Rashba splitting and relativistic energy shifts in In/Si(111) nanowires

Wolf Gero Schmidt, Uwe Gerstmann, N. J. Vollmers, 2014 .

A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water

Johannes A. A. W. Elemans, Wolf Gero Schmidt, Biswajit Mondal, 2016, Angewandte Chemie.