Analytic gradient and molecular dynamics simulations using...

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2012 / 03 Vol. 131; Iss. 3

Analytic gradient and molecular dynamics simulations using the fragment molecular orbital method combined with effective potentials

Takeshi Nagata, Dmitri G. Fedorov, Kazuo Kitaura
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Volume:
131
Language:
english
DOI:
10.1007/s00214-012-1136-8
Date:
March, 2012
File:
PDF, 632 KB
english, 2012
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