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

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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Publié dans:	Journal of computational chemistry. - 1984. - 30(2009), 4 vom: 10. März, Seite 514-23
Auteur principal:	Geerke, Daan P (Auteur)
Autres auteurs:	Luber, Sandra, Marti, Koni H, Van Gunsteren, Wilfred F
Format:	Article en ligne
Langue:	English
Publié:	2009
Accès à la collection:	Journal of computational chemistry
Sujets:	Journal Article Research Support, Non-U.S. Gov't Neon 4VB4Y46AHD