Constrained excited-state structure in molecular crystals by means of the QM/MM approach: Toward the prediction of photocrystallographic results

Journal of Physical Chemistry Letters

Volumn 1, Issue 15, 2010, Pages 2349-2353

  Kaminíski, Radosław ^a,b   Schmøkel, Mette S ^a,c   Coppens, Philip ^a  

^a UNIVERSITY AT BUFFALO   (United States)

^b UNIVERSITY OF WARSAW   (Poland)

^c AARHUS UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATION CHANGE; EXPERIMENTAL OBSERVATION; GEOMETRY CHANGE; ISOLATED MOLECULES; MOLECULAR SOLID; PHOTOPHYSICAL PROPERTIES; QM/MM METHOD; TRIPLET STRUCTURES;

MOLECULAR CRYSTALS;

CRYSTAL STRUCTURE;

EID: 77955376957     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz100809q     Document Type: Article

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