Publications by authors named "Michael Gaus"

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Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations.
Haiyun Jin, Puja Goyal, Akshaya Kumar Das, Michael Gaus, Markus Meuwly

J Phys Chem B· March 2016

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DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters.
Michael Gaus, Haiyun Jin, Darren Demapan, Anders S Christensen, Puja Goyal

J Chem Theory Comput· September 2015

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Parametrization of DFTB3/3OB for magnesium and zinc for chemical and biological applications.
Xiya Lu, Michael Gaus, Marcus Elstner, Qiang Cui

J Phys Chem B· January 2015

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Parameterization of the DFTB3 method for Br, Ca, Cl, F, I, K, and Na in organic and biological systems.
Maximilian Kubillus, Tomáš Kubař, Michael Gaus, Jan Řezáč, Marcus Elstner

J Chem Theory Comput· January 2015

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A density functional tight binding model with an extended basis set and three-body repulsion for hydrogen under extreme thermodynamic conditions.
Sriram Goverapet Srinivasan, Nir Goldman, Isaac Tamblyn, Sebastien Hamel, Michael Gaus

J Phys Chem A· July 2014

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Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications.
Michael Gaus, Xiya Lu, Marcus Elstner, Qiang Cui

J Chem Theory Comput· April 2014

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Parametrization of the SCC-DFTB Method for Halogens.
Tomáš Kubař, Zoltán Bodrog, Michael Gaus, Christof Köhler, Bálint Aradi

J Chem Theory Comput· July 2013

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QM/MM simulations of vibrational spectra of bacteriorhodopsin and channelrhodopsin-2.
Kai Welke, Hiroshi C Watanabe, Tino Wolter, Michael Gaus, Marcus Elstner

Phys Chem Chem Phys· May 2013

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Parametrization and Benchmark of DFTB3 for Organic Molecules.
Michael Gaus, Albrecht Goez, Marcus Elstner

J Chem Theory Comput· January 2013

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Improved electronic properties from third-order SCC-DFTB with cost efficient post-SCF extensions.
Steve Kaminski, Michael Gaus, Marcus Elstner

J Phys Chem A· December 2012

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Extended polarization in third-order SCC-DFTB from chemical-potential equalization.
Steve Kaminski, Timothy J Giese, Michael Gaus, Darrin M York, Marcus Elstner

J Phys Chem A· September 2012

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DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).
Michael Gaus, Qiang Cui, Marcus Elstner

J Chem Theory Comput· April 2012

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Proton storage site in bacteriorhodopsin: new insights from quantum mechanics/molecular mechanics simulations of microscopic pK(a) and infrared spectra.
Puja Goyal, Nilanjan Ghosh, Prasad Phatak, Maike Clemens, Michael Gaus

J Am Chem Soc· September 2011

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Effect of nitrogen adsorption on the mid-infrared spectrum of water clusters.
Waldemar Hujo, Michael Gaus, Markus Schultze, Tomáš Kubař, Jörg Grunenberg

J Phys Chem A· June 2011

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Automatized parametrization of SCC-DFTB repulsive potentials: application to hydrocarbons.
Michael Gaus, Chien-Pin Chou, Henryk Witek, Marcus Elstner

J Phys Chem A· October 2009

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