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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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Schlegel HB
,
Iyengar SS
,
Li X
,
Millam JM
,
Voth GA
,
Scuseria GE
,
Frisch MJ
.
Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. III. Comparison with Born-Oppenheimer Dynamics
. J. Chem. Phys. 2002 ;117:8694-8704.
DOI
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