Direct simulation of proton-coupled electron transfer across multiple regimes.
about
Biochemistry and theory of proton-coupled electron transferProton-Coupled Electron Transfer: Moving Together and Charging ForwardA Microscopic Capacitor Model of Voltage Coupling in Membrane Proteins: Gating Charge Fluctuations in Ci-VSDHydrogen tunneling in enzymes and biomimetic models.On the mechanism of photoinduced dimer dissociation in the plant UVR8 photoreceptor.Proton-coupled electron transfer reactions: analytical rate constants and case study of kinetic isotope effects in lipoxygenase.Deep proton tunneling in the electronically adiabatic and non-adiabatic limits: comparison of the quantum and classical treatment of donor-acceptor motion in a protein environment.Communication: Predictive partial linearized path integral simulation of condensed phase electron transfer dynamics.Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions.Non-equilibrium dynamics from RPMD and CMD.Kinetically-constrained ring-polymer molecular dynamics for non-adiabatic chemistries involving solvent and donor-acceptor dynamical effects.Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory.Ring-polymer instanton theory of electron transfer in the nonadiabatic limit.Non-oscillatory flux correlation functions for efficient nonadiabatic rate theory.Communication: nonadiabatic ring-polymer molecular dynamics.Coherent state mapping ring polymer molecular dynamics for non-adiabatic quantum propagations.Photoexcited Ag ejection from a low-temperature He cluster: a simulation study by nonadiabatic Ehrenfest ring-polymer molecular dynamics.A mapping variable ring polymer molecular dynamics study of condensed phase proton-coupled electron transfer.Communication: full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O.Ring polymer dynamics for rigid tops with an improved integrator.A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals.Should thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates?Quantum theory of multiscale coarse-graining.An alternative derivation of ring-polymer molecular dynamics transition-state theory.Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics".
P2860
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P2860
Direct simulation of proton-coupled electron transfer across multiple regimes.
description
2013 nî lūn-bûn
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2013年の論文
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2013年学术文章
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2013年学术文章
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2013年学术文章
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2013年学术文章
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2013年学术文章
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2013年學術文章
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name
Direct simulation of proton-coupled electron transfer across multiple regimes.
@en
Direct simulation of proton-coupled electron transfer across multiple regimes.
@nl
type
label
Direct simulation of proton-coupled electron transfer across multiple regimes.
@en
Direct simulation of proton-coupled electron transfer across multiple regimes.
@nl
prefLabel
Direct simulation of proton-coupled electron transfer across multiple regimes.
@en
Direct simulation of proton-coupled electron transfer across multiple regimes.
@nl
P2860
P356
P1476
Direct simulation of proton-coupled electron transfer across multiple regimes.
@en
P2093
Joshua S Kretchmer
Thomas F Miller
P2860
P304
P356
10.1063/1.4797462
P407
P577
2013-04-01T00:00:00Z