All Department Publications

Found 4 results
Author Title Type [ Year(Asc)]
Filters: Author is Elstner, M.  [Clear All Filters]
2012
Hou GH, Zhu X, Elstner M, Cui Q. A Modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for Highly Charged QM Regions. Journal of Chemical Theory and Computation. 2012;8:4293-4304.
2006
Konig PH, Ghosh N, Hoffmann M, Elstner M, Tajkhorshid E, Frauenheim T, Cui Q. Toward theoretical analyis of long-range proton transfer kinetics in biomolecular pumps [Review]. Journal of Physical Chemistry AJournal of Physical Chemistry A Molecules. 2006;110:548-563.
2003
Elstner M, Cui Q, Munih P, Kaxiras E, Frauenheim T, Karplus M. Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis [Review]. Journal of Computational Chemistry. 2003;24:565-581.
2002
Cui Q, Elstner M, Karplus M. A theoretical analysis of the proton and hydride transfer in liver alcohol dehydrogenase (LADH). Journal of Physical Chemistry BJournal of Physical Chemistry B. 2002;106:2721-2740.

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