Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA.
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A hybrid approach to simulation of electron transfer in complex molecular systemsBiological charge transfer via flickering resonance.Charge transfer in dynamical biosystems, or the treachery of (static) images.Charge carrier mobilities in organic semiconductors: crystal engineering and the importance of molecular contacts.Density functional tight binding: values of semi-empirical methods in an ab initio era.Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping.Introducing the mean field approximation to CDFT/MMpol method: Statistically converged equilibrium and nonequilibrium free energy calculation for electron transfer reactions in condensed phases.Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor-acceptor system.Functional role of an unusual tyrosine residue in the electron transfer chain of a prokaryotic (6-4) photolyase.Challenges in Simulating Light-Induced Processes in DNAModeling charge transport in DNA using multi-scale methods
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P2860
Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA.
description
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name
Efficient algorithms for the s ...... r systems: application to DNA.
@en
Efficient algorithms for the s ...... r systems: application to DNA.
@nl
type
label
Efficient algorithms for the s ...... r systems: application to DNA.
@en
Efficient algorithms for the s ...... r systems: application to DNA.
@nl
prefLabel
Efficient algorithms for the s ...... r systems: application to DNA.
@en
Efficient algorithms for the s ...... r systems: application to DNA.
@nl
P2860
P356
P1476
Efficient algorithms for the s ...... r systems: application to DNA.
@en
P2093
Marcus Elstner
Tomáš Kubař
P2860
P304
P356
10.1039/C3CP44619K
P407
P577
2013-03-15T00:00:00Z