Quantitative Atomistic Simulations of Reactive and Non-Reactive Processes
نویسندگان
چکیده
منابع مشابه
Quantitative atomistic simulations of reactive and non-reactive processes.
The interpretation of physico-chemical observables in terms of atomic motions is one of the primary objectives of atomistic simulations. Trajectories from a molecular simulation contain much valuable information about the relationship between motion of the atoms and physical observables related to them, provided that the interactions used to generate the trajectories are of sufficiently high qu...
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ژورنال
عنوان ژورنال: CHIMIA International Journal for Chemistry
سال: 2014
ISSN: 0009-4293
DOI: 10.2533/chimia.2014.592