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Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations.
H. Lee Woodcock III
Milan Hodoscek
Andrew T. B. Gilbert
Peter M. W. Gill
Henry F. Schaefer III
Bernard R. Brooks
Published in:
J. Comput. Chem. (2007)
Keyphrases
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data mining
computer vision
shortest path
endpoints
knowledge base
image processing
decision trees
low cost
data acquisition
chemical reaction