Periodic and high-temperature disordered conformations of polytetrafluoroethylene chains: An ab initio modeling

Journal of the American Chemical Society

Volumn 128, Issue 4, 2006, Pages 1099-1108

  D'Amore, Maddalena ^a   Talarico, Giovanni ^a   Barone, Vincenzo ^a  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; THERMAL EFFECTS; X RAY DIFFRACTION ANALYSIS;

PERIODIC BOUNDARY CONDITIONS (PBC); POLYMERIC SYSTEMS; SATURATED POLYMERS; THERMAL CONCENTRATION;

ORGANIC POLYMERS;

ALKANE; PERFLUORO COMPOUND; POLITEF; POLYETHYLENE; POLYMER; POLYPROPYLENE;

AB INITIO CALCULATION; ARTICLE; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; GEOMETRY; HIGH TEMPERATURE PROCEDURES; MODEL; QUANTUM MECHANICS; X RAY DIFFRACTION;

EID: 31944448711     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0527929     Document Type: Article

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