Combined density functional theory and Landauer approach for hole transfer in DNA along classical molecular dynamics trajectories

Journal of Chemical Physics

Volumn 130, Issue 21, 2009, Pages

  Woiczikowski, P Benjamin ^a   Kuba, Tomáš ^a   Gutírrez, Rafael ^b   Caetano, Rodrigo A ^b,c   Cuniberti, Gianaurelio ^b   Elstner, Marcus ^a  

^a TECHNICAL UNIVERSITY OF BRAUNSCHWEIG   (Germany)

^b DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

^c FEDERAL UNIVERSITY OF ALAGOAS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

BASE PAIRS; BASE STACKS; CHARGE TRANSPORT; CLASSICAL MOLECULAR DYNAMICS; CORRELATED FLUCTUATIONS; COUNTERIONS; CRITICAL PARAMETER; DNA CONFORMATIONS; DNA WIRES; DODECAMER; DYNAMICAL DISORDER; DYNAMICAL FLUCTUATIONS; ELECTRONIC COUPLING; HOLE TRANSFER; LANDAUER; MOLECULAR DYNAMICS SIMULATIONS; ON-SITE ENERGY; QUANTUM MECHANICAL; STATIC DISORDER; TRANSPORT CALCULATION;

DENSITY FUNCTIONAL THEORY; DNA; GENES; IONIZATION OF LIQUIDS; IONIZATION POTENTIAL; MOLECULAR DYNAMICS; NUCLEIC ACIDS; TRANSPORT PROPERTIES; VIBRATIONS (MECHANICAL); WIRE;

DNA SEQUENCES;

DNA; SOLVENT; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRON TRANSPORT; GENETICS; MOVEMENT (PHYSIOLOGY); NUCLEOTIDE SEQUENCE; QUANTUM THEORY; TIME;

BASE SEQUENCE; DNA; ELECTRON TRANSPORT; MODELS, MOLECULAR; MOVEMENT; NUCLEIC ACID CONFORMATION; QUANTUM THEORY; SOLVENTS; TIME FACTORS; WATER;

EID: 67249157834     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3146905     Document Type: Article

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