On the direct calculation of the free energy of quantization for molecular systems in the condensed phase
Abstract
Using the path integral formalism or the Feynman-Hibbs approach, various expressions for the free energy of quantization for a molecular system in the condensed phase can be derived. These lead to alternative methods to directly compute quantization free energies from molecular dynamics computer sim …
Keywords
National Center for Biotechnology Information
NCBI
NLM
MEDLINE
pubmed abstract
nih
national institutes of health
national library of medicine
methods
models
research support
non-u.s. gov't
pmid:18680218
doi:10.1002/jcc.21070
daan p geerke
sandra luber
wilfred f van gunsteren
chemical*
neon / chemistry
thermodynamics*
Citation
ID:
111411
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