The diabatic picture of electron transfer, reaction barriers, and molecular dynamics.
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A hybrid approach to simulation of electron transfer in complex molecular systemsBiochemistry and theory of proton-coupled electron transferMolecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transferEnergy-transfer and charge-separation pathways in the reaction center of photosystem II revealed by coherent two-dimensional optical spectroscopy.Theory of coupled electron and proton transfer reactions.Theory of Triplet Excitation Transfer in the Donor-Oxygen-Acceptor System: Application to Cytochrome b6f.Hydrogen tunneling in enzymes and biomimetic models.Multistate Density Functional Theory for Effective Diabatic Electronic Coupling.Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA.Bond alternation, polarizability, and resonance detuning in methine dyes.Coherent control using kinetic energy and the geometric phase of a conical intersection.Condensed phase electron transfer beyond the Condon approximation.Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory.Introducing the mean field approximation to CDFT/MMpol method: Statistically converged equilibrium and nonequilibrium free energy calculation for electron transfer reactions in condensed phases.Signatures of Herzberg-Teller coupling in three-dimensional electronic spectroscopy.The role of charge transfer in the stability and reactivity of chemical systems from experimental findings.Electron-vibration entanglement in the Born-Oppenheimer description of chemical reactions and spectroscopy.Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown corrections.When do we need to account for the geometric phase in excited state dynamics?Constrained density functional theory applied to electron tunnelling between defects in MgO.Imaging the dynamics of ion-molecule reactions.Canonical-ensemble state-averaged complete active space self-consistent field (SA-CASSCF) strategy for problems with more diabatic than adiabatic states: charge-bond resonance in monomethine cyanines.A three-state effective Hamiltonian for symmetric cationic diarylmethanes.A two-state model of twisted intramolecular charge-transfer in monomethine dyes.Quantum effects in ultrafast electron transfers within cryptochromes.On the accuracy of population analyses based on fitted densities.Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model.A diabatic state model for double proton transfer in hydrogen bonded complexes.Microscopic theory of singlet exciton fission. III. Crystalline pentacene.Analysis of geometric phase effects in the quantum-classical Liouville formalism.An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings.Reactant-product quantum coherence in electron transfer reactions.Modelling charge transfer reactions with the frozen density embedding formalism.Linking the historical and chemical definitions of diabatic states for charge and excitation energy transfer reactions in condensed phase.Constrained spin-density dynamics of an iron-sulfur complex: ferredoxin cofactor.Reactive trajectories of the Ru2+/3+ self-exchange reaction and the connection to Marcus' theory.Effect of metallation, substituents and inter/intra-molecular polarization on electronic couplings for hole transport in stacked porphyrin dyads.Describing long-range charge-separation processes with subsystem density-functional theory.Constrained subsystem density functional theory.Modeling of Organic Light Emitting Diodes: From Molecular to Device Properties
P2860
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P2860
The diabatic picture of electron transfer, reaction barriers, and molecular dynamics.
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on January 2010
@en
vedecký článok
@sk
vetenskaplig artikel
@sv
videnskabelig artikel
@da
vědecký článek
@cs
name
The diabatic picture of electron transfer, reaction barriers, and molecular dynamics.
@en
The diabatic picture of electron transfer, reaction barriers, and molecular dynamics.
@nl
type
label
The diabatic picture of electron transfer, reaction barriers, and molecular dynamics.
@en
The diabatic picture of electron transfer, reaction barriers, and molecular dynamics.
@nl
prefLabel
The diabatic picture of electron transfer, reaction barriers, and molecular dynamics.
@en
The diabatic picture of electron transfer, reaction barriers, and molecular dynamics.
@nl
P2093
P1476
The diabatic picture of electron transfer, reaction barriers, and molecular dynamics.
@en
P2093
Benjamin Kaduk
Chiao-Lun Cheng
Tim Kowalczyk
Troy Van Voorhis
P304
P356
10.1146/ANNUREV.PHYSCHEM.012809.103324
P577
2010-01-01T00:00:00Z