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Finding the transition state without initial guess: The growing string method for Newton trajectory to isomerization and enantiomerization reaction of alanine dipeptide and poly(15)alanine.
Wolfgang Quapp
Published in:
J. Comput. Chem. (2007)
Keyphrases
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initial guess
basis functions
method finds
real time
machine learning
decision making
fuzzy logic
maximum likelihood
closed form