Full-electron calculation of effective electronic couplings and excitation energies of charge transfer states: Application to hole transfer in DNA π-stacks

Journal of Chemical Physics

Volumn 131, Issue 11, 2009, Pages

  Migliore, Agostino ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER STATE; COMPUTATIONAL ANALYSIS; COMPUTATIONAL SCHEMES; ELECTRON-TRANSFER REACTIONS; ELECTRONIC COUPLING; ELECTRONIC RELAXATION; EMPIRICAL PARAMETERS; ENERGY DIFFERENCES; EXCITED ELECTRONIC STATE; HARTREE-FOCK; HOLE TRANSFER; LOCALIZED STATE; MULTI-ELECTRON; PHYSICAL QUANTITIES; REACTION COORDINATES; REDOX SITES; STACKED ARRAYS; THEORETICAL APPROACH; THEORETICAL FORMULATION; TRANSFER INTEGRAL; TWO-STATE MODEL; VERTICAL EXCITATION ENERGY;

CHARGE TRANSFER; COUPLINGS; DNA; EXCITATION ENERGY; GENES; ION EXCHANGE; MASS TRANSFER; NUCLEIC ACIDS; OLIGOMERS; REDOX REACTIONS;

DENSITY FUNCTIONAL THEORY;

CARBON DIOXIDE; DNA;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; DIMERIZATION; ELECTRON; ELECTRON TRANSPORT; ELECTRONICS; PHYSIOLOGY; QUANTUM THEORY; STATIC ELECTRICITY; SYSTEMS THEORY;

CARBON DIOXIDE; COMPUTER SIMULATION; DIMERIZATION; DNA; ELECTRON TRANSPORT; ELECTRONICS; ELECTRONS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; NUCLEIC ACID CONFORMATION; QUANTUM THEORY; STATIC ELECTRICITY; SYSTEMS THEORY;

EID: 72949085501     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3232007     Document Type: Article

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