Molecular modeling and simulation of conjugated polymer oligomers: Ground and excited state chain dynamics of PPV in the gas phase

Journal of Physical Chemistry B

Volumn 112, Issue 16, 2008, Pages 4983-4993

  Sterpone, Fabio ^a,b   Rossky, Peter J ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^b CASPUR   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; ABSORPTION SPECTROSCOPY; CHAINS; CONFORMATIONS; DYNAMICS; ELECTRIC EXCITATION; ELECTRONIC STRUCTURE; EXCITED STATES; GAS ABSORPTION; MOLECULAR DYNAMICS; MOLECULAR ELECTRONICS; MOLECULAR MECHANICS; MOLECULES; OLIGOMERS; PHOTOEXCITATION; POLYMERS; QUANTUM CHEMISTRY;

ABSORPTION BANDS; AMERICAN CHEMICAL SOCIETY (ACS); C C BONDS; CHAIN CONFORMATIONS; CHAIN DYNAMICS; COLLECTIVE VARIABLES; DEGREES OF FREEDOM; EMISSION SPECTRUMS; EXCITED-STATE DYNAMICS; GAS PHASE; GEOMETRICAL DISTORTIONS; HAMILTONIAN; LINE SHAPES; MECHANICAL FORCES; MOLECULAR ELECTRONIC STRUCTURE; MOLECULAR-DYNAMICS (MD) SIMULATIONS; OUT OF PLANE; PHENYL RINGS; PHOTO-INDUCED; PLANAR CONFORMATIONS; POLY(PARA-PHENYLENE-VINYLENE) (PPV); RED-SHIFTED; RELAXATION DYNAMICS; SEMI-EMPIRICAL; SINGLE BONDS; SPECTRA (CO);

EMISSION SPECTROSCOPY;

EID: 46849083107     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp711848q     Document Type: Article

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