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Michael Gaus

Dr. Michael Gaus



  1. 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.
  2. S. Kaminski and M. Gaus, "Vibrational Raman Spectra from the Self-Consistent Charge
    Density Functional Tight Binding Method via Classical Time-Correlation Functions",
    J. Chem. Theory Comput., 6, 1240–1255, 2010.
  3. M. Elstner and M. Gaus, "The Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB)
    method: An efficient approximation to Density functional theory", Computational Methods For Large Systems,
    J. R. Reimers, Ed., John Wiley & Sons, ISBN: 978-0-470-48788-4, Chapter 9, 2011.
  4. M. Gaus, Q. Cui and M. Elstner, "DFTB3: Extension of the Self-Consistent-Charge Density-
    Functional Tight-Binding Method (SCC-DFTB)", J. Chem. Theory Comput., 7, 931–948, 2011.
  5. W. Hujo, M. Gaus, M. Schultze, T. Kubar, J. Grunenberg, M. Elstner and S. Bauerecker, "Effect of Nitrogen
    Adsorption on the Mid-Infrared Spectrum of Water Clusters", J. Phys. Chem. A, 115, 6218–6225, 2011.
  6. 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.