Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory

Journal of Chemical Physics

Volumn 125, Issue 19, 2006, Pages

  Krykunov, Mykhaylo ^a,b   Kundrat, Matthew D ^a   Autschbach, Jochen ^a  

^a UNIVERSITY AT BUFFALO   (United States)

^b V N KARAZIN KHARKIV NATIONAL UNIVERSITY   (Ukraine)

Author keywords

[No Author keywords available]

Indexed keywords

CHIRAL MOLECULES; CIRCULAR DICHROISM (CD) SPECTRA; OPTICAL ROTATORY DISPERSION (ORD); ORGANIC MOLECULES;

COMPUTATION THEORY; MATHEMATICAL MODELS; MOLECULES; PROBABILITY DENSITY FUNCTION; RESONANCE;

DISPERSIONS;

ORGANIC COMPOUND; PROLINE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; CIRCULAR DICHROISM; COMPUTER SIMULATION; LIGHT; OPTICAL ROTATORY DISPERSION; THEORETICAL MODEL; TIME;

CIRCULAR DICHROISM; COMPUTER SIMULATION; LIGHT; MODELS, CHEMICAL; MODELS, THEORETICAL; OPTICAL ROTATORY DISPERSION; ORGANIC CHEMICALS; PROLINE; TIME FACTORS;

EID: 33845286924     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2363372     Document Type: Article

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