Density-fragment interaction approach for quantum-mechanical/molecular- mechanical calculations with application to the excited states of a Mg2+ -sensitive dye

Journal of Chemical Physics

Volumn 129, Issue 5, 2008, Pages

  Fujimoto, Kazuhiro ^a   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; DAMAGE DETECTION; DISCRETE FOURIER TRANSFORMS; ELECTRON DENSITY MEASUREMENT; ELECTRONS; EXCITED STATES; FLOW INTERACTIONS; LIGHT METALS; MAGNESIUM; MOLECULAR MECHANICS; POLARIZATION; PROBABILITY DENSITY FUNCTION; SOLVENTS;

A-DENSITY; CHARGE DESCRIPTION; ELECTRON DENSITIES; ELECTROSTATIC INTERACTIONS; FIXE D POINTS; FRAGMENT INTERACTION; LARGE-SCALE CALCULATIONS; MEAN FIELDS; MECHANICAL CALCULATIONS; POLARIZATION EFFECTS; QM/MM METHOD; QUANTUM-MECHANICAL; SELF-CONSISTENT METHOD; SOLVENT POLARIZATION; SPECTRAL SHIFTING; TIME-DEPENDENT DFT;

DENSITY FUNCTIONAL THEORY;

COLORING AGENT; MAGNESIUM;

ARTICLE; CHEMISTRY; ELECTRON; ENZYME SPECIFICITY; QUANTUM THEORY; TIME;

COLORING AGENTS; ELECTRONS; MAGNESIUM; QUANTUM THEORY; SUBSTRATE SPECIFICITY; TIME FACTORS;

EID: 49349091357     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2958257     Document Type: Article

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