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Molecular force field for seleninyl, thionyl and sulphuryl chlorides

โœ Scribed by K. Ramaswamy; S. Jayaraman


Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
382 KB
Volume
7
Category
Article
ISSN
0022-2860

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A molecular mechanics force field for li
โœ Loukas Petridis; Jeremy C. Smith ๐Ÿ“‚ Article ๐Ÿ“… 2009 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 371 KB

## Abstract A CHARMM molecular mechanics force field for lignin is derived. Parameterization is based on reproducing quantum mechanical data of model compounds. Partial atomic charges are derived using the RESP electrostatic potential fitting method supplemented by the examination of methoxybenzene