Circular dichroism spectrum of [Co(en)3]3+ in water: A discrete solvent reaction field study

International Journal of Quantum Chemistry

Volumn 106, Issue 12, 2006, Pages 2479-2488

  Jensen, L ^a   Swart, Marcel ^b   Van Duijnen, Piet T H ^c   Autschbach, J ^d  

^a NORTHWESTERN UNIVERSITY   (United States)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

^c UNIVERSITY OF GRONINGEN   (Netherlands)

^d UNIVERSITY AT BUFFALO   (United States)

Author keywords

Circular dichroism; QM MM; Solvent effects; TDDFT

Indexed keywords

COMPUTATIONAL COMPLEXITY; GROUND STATE; MOLECULAR DYNAMICS; ORGANIC SOLVENTS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

CIRCULAR DICHROISM; QM/MM; SOLVENT EFFECTS; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (TDDFT);

COBALT COMPOUNDS;

EID: 33748413143     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21043     Document Type: Article

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