On the direct calculation of the free energy of quantization for molecular systems in the condensed phase
Geerke, Daan P.
Marti, Koni H.
Gunsteren, Wilfred F. van
- Journal Article
Journal / seriesJournal of computational chemistry
Subjectmolecular dynamics; path integral simulation; Feynman-Hibbs theory; free energy calculation; thermodynamic integration; single-step perturbation; liquid neon; quantization
Organisational unit03304 - Van Gunsteren, Wilfred F. (emeritus)
NotesReceived 29 April 2008, Revised 3 June 2008, Accepted 4 June 2008. Published Online: 5 Aug 2008.
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