From Force Fields to Dynamics: Classical and Quantal Paths
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On the origin of the surprisingly sluggish redox reaction of the N2O/CO couple mediated by [Y2O2]+˙ and [YAlO2]+˙ cluster ions in the gas phaseNew insights into enzyme catalysis. Ground state tunnelling driven by protein dynamics.Quantum mechanical reaction rate constants by vibrational configuration interaction: the OH + H2->H2O + H reaction as a function of temperature.Toward elimination of discrepancies between theory and experiment: the rate constant of the atmospheric conversion of SO3 to H2SO4.Gas-phase reaction of CeV2O7+ with C2H4: activation of C-C and C-H bonds.Gas-phase reaction of CeVO5(+) cluster ions with C2H4: the reactivity of cluster bonded peroxides.Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactionsCoupling of hydrogenic tunneling to active-site motion in the hydrogen radical transfer catalyzed by a coenzyme B12-dependent mutase.Gas-phase reactions of cationic vanadium-phosphorus oxide clusters with C2H(x) (x=4, 6): a DFT-based analysis of reactivity patterns.Using the computer to understand the chemistry of conical intersections.Enzymology takes a quantum leap forward.Generation and reactivity of putative support systems, Ce-Al neutral binary oxide nanoclusters: CO oxidation and C-H bond activation.Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics.Catalytic oxidation of CO by N2O conducted via the neutral oxide cluster couple VO2/VO3.Energetics and molecular dynamics of the reaction of HOCO with HO(2) radicals.Methane Activation Mediated by a Series of Cerium-Vanadium Bimetallic Oxide Cluster Cations: Tuning Reactivity by Doping.Variational transition state theory: theoretical framework and recent developments.Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation.Theoretical insights into the mechanism of ferroptosis suppression via inactivation of a lipid peroxide radical by liproxstatin-1.Single and double N-H bond activation of ammonia by [Al2O3 ]˙+: room temperature formation of the aminyl radical and nitrene.Mechanistic aspects of gas-phase hydrogen-atom transfer from methane to [CO](·+) and [SiO](·+) : why do they differ?Thermal reactions of YAlO3+˙ with methane: increasing the reactivity of Y2O3+˙ and the selectivity of Al2O3+˙ by doping.Thermal ammonia activation by cationic transition-metal hydrides of the first row--small but mighty.Catalytic redox reactions in the CO/N2O system mediated by the bimetallic oxide-cluster couple AlVO3+/AlVO4+.Tests of potential energy surfaces for H+CH4↔CH3+H2: Deuterium and muonium kinetic isotope effects for the forward and reverse reactionOptimized calculations of reaction paths and reaction‐path functions for chemical reactionsTunnelling control of chemical reactions – the organic chemist's perspective
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From Force Fields to Dynamics: Classical and Quantal Paths
description
article publié dans la revue scientifique Science
@fr
im August 1990 veröffentlichter wissenschaftlicher Artikel
@de
scientific article published in Science
@en
wetenschappelijk artikel
@nl
наукова стаття, опублікована в серпні 1990
@uk
name
From Force Fields to Dynamics: Classical and Quantal Paths
@en
From Force Fields to Dynamics: Classical and Quantal Paths
@nl
type
label
From Force Fields to Dynamics: Classical and Quantal Paths
@en
From Force Fields to Dynamics: Classical and Quantal Paths
@nl
prefLabel
From Force Fields to Dynamics: Classical and Quantal Paths
@en
From Force Fields to Dynamics: Classical and Quantal Paths
@nl
P1433
P1476
From force fields to dynamics: classical and quantal paths
@en
P2093
P304
P356
10.1126/SCIENCE.249.4968.491
P407
P577
1990-08-01T00:00:00Z