The definition of reaction coordinates for reaction‐path dynamics
about
Rate constant calculations of the GeH4 + OH/OD → GeH3 + H2O/HOD reactions using an ab initio based full-dimensional potential energy surface.Wave packets in a bifurcating region of an energy landscape: Diels-Alder dimerization of cyclopentadiene.General formulation of vibronic spectroscopy in internal coordinates.Lagrangian descriptors in dissipative systems.Transition state geometry of driven chemical reactions on time-dependent double-well potentials.Chemical dynamics between wells across a time-dependent barrier: Self-similarity in the Lagrangian descriptor and reactive basins.Identification of simple reaction coordinates from complex dynamics.Variational transition state theory: theoretical framework and recent developments.A restricted quantum reaction path Hamiltonian: theory, discrete variable representation propagation algorithm, and applications.Thermal ethane activation by bare [V₂O₅]⁺ and [Nb₂O₅]⁺ cluster cations: on the origin of their different reactivities.Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H + CH(4) <==> H(2) + CH(3).Army ants tunneling for classical simulationsCombined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H+C2H6 reactionGeneralized transition state theory in terms of the potential of mean forceInclusion of quantum-mechanical vibrational energy in reactive potentials of mean forcePotential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4→HCl+CH3Reaction-path dynamics with harmonic vibration frequencies in curvilinear internal coordinates: H+trans-N2H2→N2H+H 2Reaction‐path potential and vibrational frequencies in terms of curvilinear internal coordinatesAn improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: Application to the hydrogen abstraction reactions μ+CH4, H+CH4, D+CH4, and CH3+CH4
P2860
Q39689695-C83EC66C-DE06-4193-8E34-7D6C2063F0B6Q46511956-17E8E291-8079-4093-BE49-9FD80FFFB300Q47122396-B5BED1A4-9FCC-4028-8BAC-30462108811FQ48041940-FD552EBF-61A3-4B0F-9BE1-0618C74E29D6Q48199937-07AE1EB4-D4F7-4484-89AB-FA5CA5555BCDQ48235933-9368522B-3132-4D83-B523-D2E523FC3463Q48288437-97C4A897-5000-4DB7-A2F0-C15D4EF68098Q49814547-1DF6626B-F5BB-4510-8FE0-8B8B146E8C17Q51802207-18EF750B-E595-4F1B-8477-7A409FCBDEE8Q52877438-C718B9FB-899E-45DB-B5BD-23C3636A191BQ53518717-D015E23C-267F-471E-977A-6ADA78879A83Q57401941-A0395989-AED4-4A0D-AE77-D91B9557CB26Q57402177-324AC11C-790F-43B7-8B3A-1A3DA3DD33E3Q57402224-5E5352C1-D538-4252-BF5C-A5947FA02598Q57402284-B1B15057-EC23-463B-B887-5A85EB1F376CQ57402330-9FD21B56-9D44-4453-90F1-4363665FD562Q57402385-6E1F0569-9D51-4CB3-98EE-A166DFB7FE46Q57402420-DEF2AD10-6BB4-411B-822D-95C6B67FF06EQ58819069-032E0103-8854-4F2B-8F06-31ABA1EDC193
P2860
The definition of reaction coordinates for reaction‐path dynamics
description
article
@en
im Juni 1991 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в червні 1991
@uk
name
The definition of reaction coordinates for reaction‐path dynamics
@en
The definition of reaction coordinates for reaction‐path dynamics
@nl
type
label
The definition of reaction coordinates for reaction‐path dynamics
@en
The definition of reaction coordinates for reaction‐path dynamics
@nl
prefLabel
The definition of reaction coordinates for reaction‐path dynamics
@en
The definition of reaction coordinates for reaction‐path dynamics
@nl
P2093
P2860
P356
P1476
The definition of reaction coordinates for reaction‐path dynamics
@en
P2093
Bruce C. Garrett
Gregory A. Natanson
Thanh N. Truong
Tomi Joseph
P2860
P304
P356
10.1063/1.460123
P407
P577
1991-06-15T00:00:00Z