United atom force field for molecular dynamics simulations of 1,4-polybutadiene based on quantum chemistry calculations on model molecules

Journal of Physical Chemistry A

Volumn 102, Issue 7, 1998, Pages 1200-1208

  Smith, Grant D ^a   Paul, Wolfgang ^b  

^a UNIVERSITY OF UTAH   (United States)

^b JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CONFORMATIONS; COPOLYMERS; DENSITY (SPECIFIC GRAVITY); MATHEMATICAL MODELS; MOLECULAR DYNAMICS; QUANTUM THEORY; THERMAL EFFECTS;

ROTATIONAL ISOMERIC STATE (RIS) MODEL; UNITED ATOM FORCE FIELD;

POLYBUTADIENES;

EID: 0032002863     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9730858     Document Type: Article

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