A hybrid approach to simulation of electron transfer in complex molecular systems

Journal of the Royal Society Interface

Volumn 10, Issue 87, 2013, Pages

  Kubar, Tomáš ^a   Elstner, Marcus ^a  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

Density functional theory; Electron transfer; Multi scale method

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRON TRANSITIONS; PROTEINS; QUANTUM CHEMISTRY;

AB INITIO SIMULATIONS; BIOMOLECULAR SYSTEM; COMPLEX MOLECULAR SYSTEMS; ELECTRON TRANSFER; MULTISCALE METHOD; NON-ADIABATIC DYNAMICS; NUMBER OF DEGREES OF FREEDOM; QUANTUM-MECHANICAL TREATMENTS;

COMPUTER SIMULATION;

AB INITIO CALCULATION; ADIABATICITY; CHEMICAL REACTION; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSPORT; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; QUANTUM MECHANICS; REVIEW; SIMULATION; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; MULTI-SCALE METHOD;

DNA; OLIGONUCLEOTIDE;

COMPUTER SIMULATION; DNA; ELECTRONS; MODELS, CHEMICAL; OLIGONUCLEOTIDES;

DENSITY FUNCTIONAL THEORY; ELECTRON TRANSFER; MULTI-SCALE METHOD;

EID: 84883248721     PISSN: 17425689     EISSN: 17425662     Source Type: Journal    
DOI: 10.1098/rsif.2013.0415     Document Type: Review

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