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

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

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http://www.wikidata.org/entity/Q26823245
Multi-haem cytochromes in Shewanella oneidensis MR-1: structures, functions and opportunities.Polarizability of the active site of cytochrome c reduces the activation barrier for electron transfer.Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions.Electron transfer in peptides.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.Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II.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.
P2860

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

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http://www.wikidata.org/entity/Q26823245
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2013 nî lūn-bûn
@nan
2013 թուականի Հոկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2013 թվականի հոտեմբերին հրատարակված գիտական հոդված
@hy
2013年の論文
@ja
2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
@wuu
name
A hybrid approach to simulation of electron transfer in complex molecular systems
@ast
A hybrid approach to simulation of electron transfer in complex molecular systems
@en
A hybrid approach to simulation of electron transfer in complex molecular systems
@nl
type
label
A hybrid approach to simulation of electron transfer in complex molecular systems
@ast
A hybrid approach to simulation of electron transfer in complex molecular systems
@en
A hybrid approach to simulation of electron transfer in complex molecular systems
@nl
prefLabel
A hybrid approach to simulation of electron transfer in complex molecular systems
@ast
A hybrid approach to simulation of electron transfer in complex molecular systems
@en
A hybrid approach to simulation of electron transfer in complex molecular systems
@nl
P1433
P1476
P2093
P2860
P304
P31
P3181
P356
P407
P433
P478
P577
P5875
P698
P932
P3181
P356
P1433
P1476
A hybrid approach to simulation of electron transfer in complex molecular systems
@en
P2093
P2860
P304
P31
P3181
P356
P407
P433
P478
P577
P5875
P698
P932