Prospects of transition interface sampling simulations for the theoretical study of zeolite synthesis

The transition interface sampling (TIS) technique allows large free energy barriers to be overcome within reasonable simulation time, which is impossible for straightforward molecular dynamics. Still, the method does not impose an artificial driving force, but it surmounts the timescale problem by a...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2007-01, Vol.9 (9), p.1044-1051
Hauptverfasser:	Van Erp, Titus S, Caremans, Tom P, Kirschhock, Christine E A, Martens, Johan A
Format:	Artikel
Sprache:	eng
Schlagworte:	Models, Chemical Zeolites - chemical synthesis Zeolites - chemistry
Online-Zugang:	Volltext
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