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Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation.
Hui Li
Dmitri G. Fedorov
Takeshi Nagata
Kazuo Kitaura
Jan H. Jensen
Mark S. Gordon
Published in:
J. Comput. Chem. (2010)
Keyphrases
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probabilistic model
mathematical model
prior knowledge
data sets
objective function
computational model
statistical model
learning algorithm
feature selection
similarity measure
probability distribution
parameter estimation
theoretical framework