Parameters for excess electron transfer in DNA. Estimation using unoccupied Kohn-Sham orbitals and TD DFT

Journal of Physical Chemistry A

Volumn 112, Issue 38, 2008, Pages 9043-9049

  Félix, Martín ^a   Voityuk, Alexander A ^a,b  

^a UNIVERSITY OF GIRONA   (Spain)

^b INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; DISCRETE FOURIER TRANSFORMS; DNA; ELECTRON TRANSITIONS; FREE RADICAL REACTIONS; GENES; IONS; NEGATIVE IONS; NUCLEIC ACIDS; OLIGOMERS; ORGANIC ACIDS; PARAMETER ESTIMATION; POLYNOMIAL APPROXIMATION; PROBABILITY DENSITY FUNCTION; SPIN DYNAMICS; SULFUR COMPOUNDS;

DFT CALCULATIONS; ELECTRON DISTRIBUTIONS; ELECTRON TRANSFER; ELECTRONIC COUPLINGS; EXCITED-STATES; FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATION; HYBRID FUNCTIONALS; KOHN-SHAM ORBITALS; LOCAL SPIN DENSITY APPROXIMATION; NEUTRAL DIMERS; NEUTRAL SYSTEMS; NUCLEOBASES; RADICAL ANIONS; REFERENCE DATA; TD DFT CALCULATIONS; TRANSITION-DIPOLE MOMENTS;

ELECTRONS;

DNA;

ARTICLE; CHEMISTRY; ELECTRON; ELECTRON TRANSPORT; QUANTUM THEORY; SENSITIVITY AND SPECIFICITY; THERMODYNAMICS;

DNA; ELECTRON TRANSPORT; ELECTRONS; QUANTUM THEORY; SENSITIVITY AND SPECIFICITY; THERMODYNAMICS;

EID: 53949086308     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp803636x     Document Type: Article

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