Bimolecular reaction rates from ring polymer molecular dynamics.
about
Theoretical and experimental investigations of rate coefficients of O((1)D) + CH4 at low temperature.Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields.Kinetics study of the CN + CH4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface.Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions.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.Direct simulation of proton-coupled electron transfer across multiple regimes.Non-equilibrium dynamics from RPMD and CMD.Reaction rate theory: summarising remarks.Semiclassical instanton approach to calculation of reaction rate constants in multidimensional chemical systems.Direct simulation of electron transfer using ring polymer molecular dynamics: comparison with semiclassical instanton theory and exact quantum methods.On the equivalence of two commonly used forms of semiclassical instanton theory.Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory.A ring polymer molecular dynamics study of the OH + H2(D2) reaction.Experimental and theoretical studies of the reactions of ground-state sulfur atoms with hydrogen and deuterium.Umbrella integration with higher-order correction terms.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.On the connection of semiclassical instanton theory with Marcus theory for electron transfer in solution.Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12A' potential energy surface.Accelerating ring-polymer molecular dynamics with parallel-replica dynamics.Calculation of chemical reaction rate constants using on-the-fly high level electronic structure computations with account of multidimensional tunneling.Ring polymer molecular dynamics with surface hopping.Ring polymer dynamics in curved spaces.Should thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates?An alternative derivation of ring-polymer molecular dynamics transition-state theory.How to remove the spurious resonances from ring polymer molecular dynamics
P2860
Q36161321-4589AD84-2567-4248-9B97-A1AC2836172FQ36358838-5E16599D-2BE1-4D3B-9725-8B0AAA02C062Q38681161-14C352DD-31F0-42ED-9355-DD6607AABB33Q43968672-40E6DBFA-0D34-41F3-8887-D5020E3D6690Q44093642-FC0D683A-6F4D-4233-8204-304AF99A9119Q44842305-579029C8-3A99-450A-8417-9C01908C50FAQ45196892-1B2ABA24-E544-4921-A222-9C4485971592Q46066780-192BD678-CB9E-4661-ADF4-91D2FDF3E77CQ46347155-95779C4F-8783-4728-868B-8D3E718ED86DQ46599950-FF25AC7D-391D-4A75-9095-44AB0BF4461AQ46630572-D12E24AF-DEF3-4D03-B19A-E57E1E9A2DD5Q46956870-51329A05-F652-41D7-8F6E-89757B5F0407Q46990062-6DB3BF49-DDCF-4AB7-8C30-49C38AA40552Q47587559-09FFD89D-3CE4-4F1A-9AC6-40005A0B885FQ47878157-1B0EE47B-644B-4237-BB4F-A1813ED6C3F6Q48052274-A24295D9-E442-490D-8016-D86F3FD2C604Q49118107-9F7B8545-B8AF-410E-A82F-505B3A956F22Q50478711-E0B57E95-E340-4B48-AA3D-9F3515084D9CQ50787412-783B2DBF-5AE7-4A04-B380-7376A2CA53DFQ51066936-F105CF2B-CF02-4463-8AD7-841FF685FE38Q51090212-34947300-6CD7-455D-A355-D6C8BDD7B277Q51198449-0101500E-8429-4A0E-A556-769FBC574077Q51251406-3D8C913A-B9ED-4221-860C-15A66B7EEEF6Q51272238-D08FEFC1-AE1B-495C-B5A0-E92348D3CA70Q51284938-7D12D987-9EFD-4BE3-BBCF-1E2BE0F24659Q51286697-64E38293-9EED-47EE-AF62-F0FFADDD7498Q51345385-9D3AB001-D68B-41C7-A86F-8DC1B1058540Q51577549-6C4FE3E9-E18A-4D3D-B6E6-71BC569C5C68Q53104747-014BC58E-FAB9-456A-9899-CD5446517F95Q58188171-8F67F445-996C-45D8-861E-39E7B830CDCC
P2860
Bimolecular reaction rates from ring polymer molecular dynamics.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
@zh
2009年學術文章
@zh-hant
name
Bimolecular reaction rates from ring polymer molecular dynamics.
@en
Bimolecular reaction rates from ring polymer molecular dynamics.
@nl
type
label
Bimolecular reaction rates from ring polymer molecular dynamics.
@en
Bimolecular reaction rates from ring polymer molecular dynamics.
@nl
prefLabel
Bimolecular reaction rates from ring polymer molecular dynamics.
@en
Bimolecular reaction rates from ring polymer molecular dynamics.
@nl
P2860
P356
P1269
P1476
Bimolecular reaction rates from ring polymer molecular dynamics.
@en
P2093
Yury V Suleimanov
P2860
P304
P356
10.1063/1.3127145
P407
P577
2009-05-01T00:00:00Z