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CATEGORIES:Extra Theoretical Chemistry Seminars
SUMMARY:First Passage Time Boxed Molecular Dynamics - Bori
 s Fackovec (University of Cambridge)\, Wales Group
DTSTART;TZID=Europe/London:20131213T120000
DTEND;TZID=Europe/London:20131213T130000
UID:TALK48779AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/48779
DESCRIPTION:This work presents a new method for calculating th
 e rate constants for configurational transitions d
 escribed in terms of a master equation. The method
  is based on constraining molecular dynamics simul
 ations to boxes in configuration space. The theore
 tical justification of the method is based on the 
 concept of the mean first passage times rather tha
 n the reactive flux\, so the exact classical rate 
 constants can be calculated even for systems with 
 non-exponential distributions of first passage tim
 es. The efficiency and correctness of the method i
 s demonstrated for toy models and small clusters o
 f Lennard-Jones particles.\n\n
LOCATION:Pfizer Lecture Theatre\, Department of Chemistry
CONTACT:Dr. Judith B. Rommel
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