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

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DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB) von Gaus, Michael, Cui, Qiang, Elstner, Marcus

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

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Parametrization of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological Applications von Lu, Xiya, Gaus, Michael, Elstner, Marcus, Cui, Qiang

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Density functional tight binding: application to organic and biological molecules von Gaus, Michael, Cui, Qiang, Elstner, Marcus

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An Efficient Approach for Quantifying the Mechanical Degradation of Ni‐Rich NMC‐based Cathodes for Lithium‐Ion Batteries using Nano‐XCT Analysis von Goldbach, Daniel, Gluch, Jürgen, Graf, Tanja, Gaus, Michael, Käbitz, Stefan, Zillmer, Michael, Krewer, Ulrike

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

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Automatized Parametrization of SCC-DFTB Repulsive Potentials: Application to Hydrocarbons von Gaus, Michael, Chou, Chien-Pin, Witek, Henryk, Elstner, Marcus

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Parametrization of the SCC-DFTB Method for Halogens von Kubař, Tomáš, Bodrog, Zoltán, Gaus, Michael, Köhler, Christof, Aradi, Bálint, Frauenheim, Thomas, Elstner, Marcus

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Extended Polarization in Third-Order SCC-DFTB from Chemical-Potential Equalization von Kaminski, Steve, Giese, Timothy J, Gaus, Michael, York, Darrin M, Elstner, Marcus

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QM/MM simulations of vibrational spectra of bacteriorhodopsin and channelrhodopsin-2 von WELKE, Kai, WATANABE, Hiroshi C, WOLTER, Tino, GAUS, Michael, ELSTNER, Marcus

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Effect of Nitrogen Adsorption on the Mid-Infrared Spectrum of Water Clusters von Hujo, Waldemar, Gaus, Michael, Schultze, Markus, Kubař, Tomáš, Grunenberg, Jörg, Elstner, Marcus, Bauerecker, Sigurd

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Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems von Kubillus, Maximilian, Kubař, Tomáš, Gaus, Michael, Řezáč, Jan, Elstner, Marcus

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Improved Electronic Properties from Third-Order SCC-DFTB with Cost Efficient Post-SCF Extensions von Kaminski, Steve, Gaus, Michael, Elstner, Marcus

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

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Der Weg zur verteilten Anwendung von Gaus, Peer Michael

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Proton Storage Site in Bacteriorhodopsin: New Insights from Quantum Mechanics/Molecular Mechanics Simulations of Microscopic p K a and Infrared Spectra von Goyal, Puja, Ghosh, Nilanjan, Phatak, Prasad, Clemens, Maike, Gaus, Michael, Elstner, Marcus, Cui, Qiang

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Proton Storage Site in Bacteriorhodopsin: New Insights from Quantum Mechanics/Molecular Mechanics Simulations of Microscopic pK a and Infrared Spectra von Goyal, Puja, Ghosh, Nilanjan, Phatak, Prasad, Clemens, Maike, Gaus, Michael, Elstner, Marcus, Cui, Qiang

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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 von Srinivasan, Sriram Goverapet, Goldman, Nir, Tamblyn, Isaac, Hamel, Sebastien, Gaus, Michael

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Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures von Goldman, Nir, Goverapet Srinivasan, Sriram, Hamel, Sebastien, Fried, Laurence E, Gaus, Michael, Elstner, Marcus

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