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The dynamics of a model chain by constrained molecular dynamics
A new method for the treatment of holonomic constraints in molecular dynamics simulation has been developed. In this method, constraint forces are solved explicitly. The method explores the special mathematical property ...
Characterization of the dynamics of unimolecular reaction of hydrazoic acid and hydrogen peroxide
Studies of intramolecular dynamics during unimolecular reactions are important in characterizing the energy transfer into the reaction coordinate responsible for the reactive event. We investigated the dynamics and mode-mode ...