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Graphite: A molecular mechanics treatment

 

作者: Joseph T. Sprague,   Norman L. Allinger,  

 

期刊: Journal of Computational Chemistry  （WILEY Available online 1980）
卷期: Volume 1, issue 3  

页码: 257-260

 

ISSN:0192-8651

 

年代: 1980

 

DOI:10.1002/jcc.540010306

 

出版商: John Wiley&Sons, Inc.

 

数据来源: WILEY

 

摘要:

AbstractGraphite 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 discus

 

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