Reaction coordinates for elucidating reaction dynamics with anharmonic couplings
نویسندگان
چکیده
منابع مشابه
Effective dynamics along given reaction coordinates, and reaction rate theory.
In molecular dynamics and related fields one considers dynamical descriptions of complex systems in full (atomic) detail. In order to reduce the overwhelming complexity of realistic systems (high dimension, large timescale spread, limited computational resources) the projection of the full dynamics onto some reaction coordinates is examined in order to extract statistical information like free ...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2014
ISSN: 0020-7608
DOI: 10.1002/qua.24754