-
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.
-
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.
-
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.
-
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.
-
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.
-
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.
