Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C5CP06161J, Paper
DOI: 10.1039/C5CP06161J, Paper
Kazuo Takatsuka, Kentaro Matsumoto
We present a basic theory to study real-time chemical dynamics embedded in a statistically treated large environment. It is shown that dynamically treated molecules should run on the free-energy functional surface, if and only if the spatial gradients of temperature functional are all zero.
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We present a basic theory to study real-time chemical dynamics embedded in a statistically treated large environment. It is shown that dynamically treated molecules should run on the free-energy functional surface, if and only if the spatial gradients of temperature functional are all zero.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry