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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Bibliografiska uppgifter
Huvudupphovsmän:	Craig, I, Ian R. Craig
Övriga upphovsmän:	Manolopoulos, D
Materialtyp:	Lärdomsprov
Språk:	English
Publicerad:	2006
Ämnen:	Molecular dynamics Condensed matter

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Direct observation and evolution of electronic coupling between organic semiconductors
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