Continuum electrostatics for electronic structure calculations in bulk amorphous polymers: Application to polylactide

Journal of Physical Chemistry A

Volumn 112, Issue 31, 2008, Pages 7244-7249

  McAliley, James H ^a   O'Brien, Christopher P ^a   Bruce, David A ^a  

^a AMRL   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

B3LYP/6-31G; BULK AMORPHOUS; BULK PHASE; CHARACTERISTIC RATIO; CONDENSED-PHASE; ELECTRON DENSITY FUNCTIONAL THEORY; ELECTRONIC ENVIRONMENTS; ELECTRONIC-STRUCTURE CALCULATIONS; IMPROVED METHODS; ISOMERIC STATES; POLYLACTIDE; POLYMERIC SYSTEMS; ROTATIONAL ENERGIES; SELF-CONSISTENT REACTION FIELD;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; OLIGOMERS; POLYMERS; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY;

EID: 49649105247     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp712114q     Document Type: Article

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