Multiscale simulation of the ground and photo-induced charge-separated states of a molecular triad in polar organic solvent: Exploring the conformations, fluctuations, and free energy landscapes

Journal of Physical Chemistry B

Volumn 117, Issue 40, 2013, Pages 12065-12075

  Balamurugan, D ^a   Aquino, Adelia J A ^b   De Dios, Francis ^a   Flores, Lionel ^a   Lischka, Hans ^b   Cheung, Margaret S ^a  

^a University of Houston   (United States)

^b TEXAS TECH UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO QUANTUM CHEMICAL CALCULATIONS; ALGEBRAIC DIAGRAMMATIC CONSTRUCTIONS; CLASSICAL MOLECULAR DYNAMICS; QUANTUM CHEMICAL CALCULATIONS; REPLICA EXCHANGE MOLECULAR DYNAMICS; STATIC DIELECTRIC CONSTANTS; TETRAHYDROFURAN SOLVENTS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

CALCULATIONS; CONFORMATIONS; DIELECTRIC PROPERTIES; ELECTRONIC STATES; EXCITED STATES; FREE ENERGY; GROUND STATE; MOLECULAR DYNAMICS; MOLECULES; PHASE SPACE METHODS; QUANTUM CHEMISTRY; SEPARATION; SOLVENTS; STABILITY; VAN DER WAALS FORCES;

ORGANIC SOLVENTS;

EID: 84885625455     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp4026927     Document Type: Article

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