Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O((3)P) + CH4 → OH + CH3 Reaction: Contributions of Quantum Effects.

Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O((3)P) + CH4 → OH + CH3 Reaction: Contributions of Quantum Effects.

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http://www.wikidata.org/entity/Q40624560
Ring-polymer molecular dynamics: rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(1D), S(1D)).A ring polymer molecular dynamics study of the Cl + O3 reaction.A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction.Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics.Non-equilibrium dynamics from RPMD and CMD.A ring polymer molecular dynamics study of the OH + H2(D2) reaction.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 molecular dynamics fast computation of rate coefficients on accurate potential energy surfaces in local configuration space: Application to the abstraction of hydrogen from methane.Ring polymer dynamics for rigid tops with an improved integrator.An experimental and theoretical investigation of the C(1D) + D2 reaction.Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12A' potential energy surface.Should thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates?An alternative derivation of ring-polymer molecular dynamics transition-state theory.Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics".
P2860

Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O((3)P) + CH4 → OH + CH3 Reaction: Contributions of Quantum Effects.

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http://www.wikidata.org/entity/Q40624560
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
2012年论文
@zh
2012年论文
@zh-cn
name
Ring Polymer Molecular Dynamic ...... tributions of Quantum Effects.
@en
type
label
Ring Polymer Molecular Dynamic ...... tributions of Quantum Effects.
@en
prefLabel
Ring Polymer Molecular Dynamic ...... tributions of Quantum Effects.
@en
P1433
P1476
P2093
P304
P31
P356
P433
P478
P50
P577
P698
P356
P1433
P1476
Ring Polymer Molecular Dynamic ...... tributions of Quantum Effects.
@en
P2093
P304
P31
P356
P433
P478
P50
P577
P698