Locating transition states using double‐ended classical trajectories
نویسندگان
چکیده
منابع مشابه
An automated transition state search using classical trajectories initialized at multiple minima.
Very recently, we proposed an automated method for finding transition states of chemical reactions using dynamics simulations; the method has been termed Transition State Search using Chemical Dynamics Simulations (TSSCDS) (E. Martínez-Núñez, J. Comput. Chem., 2015, 36, 222-234). In the present work, an improved automated search procedure is developed, which consists of iteratively running diff...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1994
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.467863