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ORCIDWolf Gero Schmidt
Person information
- affiliation: University of Paderborn, Department of Physics, Germany
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2020 – today
- 2022
[j13]Mitisha Jain, Uwe Gerstmann, Wolf Gero Schmidt, Hazem Aldahhak:
Adatom mediated adsorption of N-heterocyclic carbenes on Cu(111) and Au(111). J. Comput. Chem. 43(6): 413-420 (2022)- 2020
- [j12]Sabuhi V. Badalov
, René Wilhelm, Wolf Gero Schmidt:
Photocatalytic properties of graphene-supported titania clusters from density-functional theory. J. Comput. Chem. 41(21): 1921-1930 (2020)
2010 – 2019
- 2019
- [j11]Patrick Müller, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer, Thomas D. Kühne:
Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. J. Comput. Chem. 40(5): 712-716 (2019) - 2017
- [j10]Daijiro Nozaki, Wolf Gero Schmidt:
Current density analysis of electron transport through molecular wires in open quantum systems. J. Comput. Chem. 38(19): 1685-1692 (2017) - [j9]Matthias Witte, Martin Rohrmüller, Uwe Gerstmann, Gerald Henkel, Wolf Gero Schmidt, Sonja Herres-Pawlis:
[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. J. Comput. Chem. 38(20): 1752-1761 (2017) - [j8]Andreas Lücke, Uwe Gerstmann, Thomas D. Kühne, Wolf Gero Schmidt:
Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. J. Comput. Chem. 38(26): 2276-2282 (2017) - 2016
- [j7]Matthias Witte, Uwe Gerstmann, Adam Neuba, Gerald Henkel, Wolf Gero Schmidt:
Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2. J. Comput. Chem. 37(11): 1005-1018 (2016) - [j6]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:
Optical response of the Cu2S2 diamond core in Cu2II(NGuaS)2Cl2. J. Comput. Chem. 37(24): 2181-2192 (2016) - 2015
- [j5]Alexander Hoffmann, Martin Rohrmüller, Anton Jesser, Ines dos Santos Vieira, Wolf Gero Schmidt, Sonja Herres-Pawlis:
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. 36(4): 272 (2015) - [j4]Martin Rohrmüller, Alexander Hoffmann, Christian Thierfelder, Sonja Herres-Pawlis, Wolf Gero Schmidt:
The Cu2O2 torture track for a real-life system: [Cu2(btmgp)2O2]2+ oxo and peroxo species in density functional calculations. J. Comput. Chem. 36(22): 1672-1685 (2015) - 2014
- [j3]Anton Jesser, Martin Rohrmüller, Wolf Gero Schmidt, Sonja Herres-Pawlis:
Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory. J. Comput. Chem. 35(1): 1-17 (2014) - [j2]Alexander Hoffmann, Martin Rohrmüller, Anton Jesser, Ines dos Santos Vieira, Wolf Gero Schmidt, Sonja Herres-Pawlis:
Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II). J. Comput. Chem. 35(29): 2146-2161 (2014) - 2013
- [j1]Martin Rohrmüller, Sonja Herres-Pawlis, Matthias Witte, Wolf Gero Schmidt:
Bis-μ-oxo and μ-η2: η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory. J. Comput. Chem. 34(12): 1035-1045 (2013) - [p6]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:
Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor From Massively Parallel Ab Initio Calculations. High Performance Computing in Science and Engineering 2013: 93-104 - [p5]Simone Sanna, Arthus Riefer, Martin Rohrmüller, Marc Landmann, Eva Rauls, Nora Jenny Vollmers, Rebecca Hölscher, Matthias Witte, Yanlu Li, Uwe Gerstmann, Wolf Gero Schmidt:
Polarization Dependent Water Adsorption on the Lithium Niobate Z-Cut Surfaces. High Performance Computing in Science and Engineering 2013: 155-166 - 2011
- [p4]Wolf Gero Schmidt, Eva Rauls, Uwe Gerstmann, Simone Sanna, Marc Landmann, Martin Rohrmüller, Arthus Riefer, Stefan Wippermann, Stephan Blankenburg:
Copper Substrate Catalyzes Tetraazaperopyrene Polymerization. High Performance Computing in Science and Engineering 2011: 47-56 - [p3]Wolf Gero Schmidt, Eva Rauls, Uwe Gerstmann, Simone Sanna, Marc Landmann, Martin Rohrmüller, Arthus Riefer, Stefan Wippermann:
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 2011: 131-139 - 2010
- [p2]Wolf Gero Schmidt, Stefan Wippermann, Eva Rauls, Uwe Gerstmann, Simone Sanna, Christian Thierfelder, Marc Landmann, L. S. dos Santos:
Si(111)-In Nanowire Optical Response from Large-scale Ab Initio Calculations. High Performance Computing in Science and Engineering 2010: 149-158
2000 – 2009
- 2008
- [p1]Stephan Blankenburg, Wolf Gero Schmidt:
Understanding Molecular Recognition and Self-Assembly from Large-Scale Numerical Simulations. High Performance Computing on Vector Systems 2008: 129-137
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