Packing structure of poly(3-hexylthiophene) crystal: Ab initio and molecular dynamics studies

Journal of Physical Chemistry B

Volumn 114, Issue 18, 2010, Pages 5997-6000

  Dag, Sefa ^a   Wang, Lin Wang ^a  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HOLE MOBILITY; MOLECULAR DYNAMICS; TRANSPORT PROPERTIES; VAN DER WAALS FORCES;

AB INITIO; ATOMIC STRUCTURE; DENSITY-FUNCTIONAL CALCULATIONS; FORMATION MECHANISM; INTERCHAIN MOBILITY; MOLECULAR DYNAMICS SIMULATIONS; PACKING STRUCTURE; POLY-3-HEXYLTHIOPHENE; SMALL HOLE; STACKING STRUCTURES; THEORETICAL STUDY; VAN DER WAALS INTERACTIONS;

CRYSTAL ATOMIC STRUCTURE;

EID: 77952145837     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp1008219     Document Type: Article

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