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Gregory Voth
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Theory of Coarse-Graining and Multiscale Phenomena
Charge Transport
Renewable Energy Materials
Simulations of Biomolecular Systems
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Software: RAPTOR
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Rega, N.
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Journal Article
Rega N
,
Iyengar SS
,
Voth GA
,
Schlegel HB
,
Vreven T
,
Frisch MJ
.
Hybrid Ab Initio Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-centered Density Matrix Propagation (ADMP) Approach
. J. Phys. Chem. B. 2004 ;108:4210 - 4220.
DOI