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Hybrid QM/MM molecular dynamics simulations for an ionic SN2 reaction in the supercritical water: OH- + CH3Cl -> CH3OH + Cl-.
Takumi Hori
Hideaki Takahashi
Tomoshige Nitta
Published in:
J. Comput. Chem. (2003)
Keyphrases
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molecular dynamics simulations
database
scheduling problem
molecular dynamics