Cover Image, Volume 35, Issue 21 | Zendy

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Cover Image, Volume 35, Issue 21

Publication year - 2014

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Reports

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.23681

Subject(s) - cover (algebra) , volume (thermodynamics) , computer science , citation , image (mathematics) , field (mathematics) , set (abstract data type) , information retrieval , artificial intelligence , library science , mathematics , physics , programming language , engineering , quantum mechanics , pure mathematics , mechanical engineering

On page 1577 (DOI: 10.1002/jcc.23661 ), Mike Devereux, Nohad Gresh Jean‐Philip Piquemal, and Markus Meuwly report on how the I‐NoLLS (interactive, non‐linear least squares fitting) environment is used to obtain a fresh set of parameters for SIBFA, a well established polarizable, multipolar force field. A small selection of fragments are parametrized with a newly developed, semi‐automated procedure, and are tested on small clusters and complexes with an Mg 2+ cation.

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