𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Graphite: A molecular mechanics treatment

✍ Scribed by Joseph T. Sprague; Norman L. Allinger

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
360 KB
Volume
1
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Graphite is the limiting case of an infinite aromatic hydrocarbon, and as such is an important benchmark in force‐field calculations. Using experimentally determined physical properties for graphite, a force‐field parameter set was developed for molecular mechanics calculations with unsaturated hydrocarbons and is described and discussed.

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