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M. Gaus, C.-P. Chou, H. Witek, and M. Elstner, "Automatized parametrization of SCC-DFTB
repulsive potentials: Application to hydrocarbons", J. Phys. Chem. A, 113(43), 11866–11881, 2009.
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S. Kaminski and M. Gaus, "Vibrational Raman Spectra from the Self-Consistent Charge
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M. Elstner and M. Gaus, "The Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB)
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M. Gaus, Q. Cui and M. Elstner, "DFTB3: Extension of the Self-Consistent-Charge Density-
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W. Hujo, M. Gaus, M. Schultze, T. Kubař, J. Grunenberg, M. Elstner and S. Bauerecker, "Effect of Nitrogen
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P. Goyal, N. Ghosh, P. Phatak, M. Clemens, M. Gaus, M. Elstner and Q. Cui, "Proton Storage Site in
Bacteriorhodopsin: New Insights from QM/MM Simulations of Infrared Spectra and Microscopic pKa", in revision, 2011.
