Ring polymer molecular dynamics

Ring polymer molecular dynamics

<p>This thesis presents the ring polymer molecular dynamics (RPMD) approximation to the Kubo-transformed time correlation function and shows how it may be used as the basis of an approximate quantum-mechanical method for determining the dynamical properties of condensed-phase molecular system...

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Dades bibliogràfiques
Autors principals:	Craig, I, Ian R. Craig
Altres autors:	Manolopoulos, D
Format:	Thesis
Idioma:	English
Publicat:	2006
Matèries:	Molecular dynamics Condensed matter

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