Efficient calculation of charge-transfer matrix elements for hole transfer in DNA.
about
A hybrid approach to simulation of electron transfer in complex molecular systemsFragment-based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru(2+)-Ru(3+) Self-Exchange Electron TransferFirst principles effective electronic couplings for hole transfer in natural and size-expanded DNA.Perspective: Quantum mechanical methods in biochemistry and biophysics.A combined DFT/Green's function study on electrical conductivity through DNA duplex between Au electrodes.Nucleic Acid Charge Transfer: Black, White and Gray.Biological applications of hybrid quantum mechanics/molecular mechanics calculation.Applications of biomaterials to liquid crystals.Modeling DNA oxidation in water.Charge carrier mobilities in organic semiconductors: crystal engineering and the importance of molecular contacts.An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters.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.Full-electron calculation of effective electronic couplings and excitation energies of charge transfer states: Application to hole transfer in DNA pi-stacksElectronic parameters for charge transfer along DNA.Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA.DNA-Based Single-Molecule Electronics: From Concept to Function.Electronic structure and carrier transfer in B-DNA monomer polymers and dimer polymers: Stationary and time-dependent aspects of a wire model versus an extended ladder model.Excitation energy transfer modulated by oscillating electronic coupling of a dimeric system embedded in a molecular environment.Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding.An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings.Quantum charge transport and conformational dynamics of macromolecules.Modelling charge transfer reactions with the frozen density embedding formalism.Charge transport through biomolecular wires in a solvent: bridging molecular dynamics and model Hamiltonian approaches.Functional role of an unusual tyrosine residue in the electron transfer chain of a prokaryotic (6-4) photolyase.Effects of various halogen anions and cations of alkali metals on energetics of excess charge recombination in stilbene donor-acceptor capped DNA hairpins.Effect of metallation, substituents and inter/intra-molecular polarization on electronic couplings for hole transport in stacked porphyrin dyads.Modeling charge transport in DNA using multi-scale methods
P2860
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P2860
Efficient calculation of charge-transfer matrix elements for hole transfer in DNA.
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh-hant
name
Efficient calculation of charge-transfer matrix elements for hole transfer in DNA.
@en
Efficient calculation of charge-transfer matrix elements for hole transfer in DNA.
@nl
type
label
Efficient calculation of charge-transfer matrix elements for hole transfer in DNA.
@en
Efficient calculation of charge-transfer matrix elements for hole transfer in DNA.
@nl
prefLabel
Efficient calculation of charge-transfer matrix elements for hole transfer in DNA.
@en
Efficient calculation of charge-transfer matrix elements for hole transfer in DNA.
@nl
P2093
P356
P1476
Efficient calculation of charge-transfer matrix elements for hole transfer in DNA.
@en
P2093
Marcus Elstner
P Benjamin Woiczikowski
Tomás Kubar
P304
P356
10.1021/JP801486D
P407
P577
2008-06-11T00:00:00Z