On the direct calculation of the free energy of quantization for molecular systems in the condensed phase

Clicks: 398
ID: 111411
2009
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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 …
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Authors Geerke DP;Luber S;Marti KH;Van Gunsteren WF;;
Journal journal of computational chemistry
Year 2009
DOI
DOI not found
URL
https://www.pubmed.gov/?cmd=Search&term=Marta%20Konik
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*

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