Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error

Journal of Chemical Physics

Volumn 140, Issue 5, 2014, Pages

  Sutton, Christopher ^a   Körzdörfer, Thomas ^a,b   Gray, Matthew T ^a,c   Brunsfeld, Max ^a,d   Parrish, Robert M ^a   Sherrill, C David ^a   Sears, John S ^a   Brédas, Jean Luc ^a  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^b UNIVERSITY OF POTSDAM   (Germany)

^c STANFORD UNIVERSITY   (United States)

^d Pivotal Labs   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONJUGATED POLYMERS; ERRORS; MOLECULAR PHYSICS; POLYACETYLENES; TORSIONAL STRESS;

BARRIER HEIGHTS; DELOCALIZATIONS; DENSITY FUNCTIONALS; EFFECTIVE CONJUGATION LENGTH; ELECTRON NUMBER; HYBRID FUNCTIONALS; POLYDIACETYLENES; SELF-INTERACTION ERROR;

DENSITY FUNCTIONAL THEORY;

EID: 84905587716     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4863218     Document Type: Article

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