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A minimalist model protein with multiple folding funnelsNon-linear dynamics of the photodissociation of nitrous oxide: equilibrium points, periodic orbits, and transition states.Elusive transition state of alcohol dehydrogenase unveiled.Hydrogen abstraction reactions of OH radicals with CH₃CH₂CH₂Cl and CH₃CHClCH₃: a mechanistic and kinetic study.Threshold photoelectron photoion coincidence studies of parallel and sequential dissociation reactions.Accelerating chemical reactions: exploring reactive free-energy surfaces using accelerated ab initio molecular dynamicsKinetics of protein-ligand unbinding: Predicting pathways, rates, and rate-limiting steps.Roaming dynamics in ion-molecule reactions: phase space reaction pathways and geometrical interpretation.Photodissociation resonances of jet-cooled NO2 at the dissociation threshold by CW-CRDS.A new perspective on transition states: χ1 separatrixPhase space barriers and dividing surfaces in the absence of critical points of the potential energy: Application to roaming in ozone.Theoretical studies on bimolecular reaction dynamics.Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces.Challenges in modelling the reaction chemistry of interstellar dust.Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface.Theoretical volume profiles for conformational changes: Application to internal rotation of benzene ring in 1,12-dimethoxy-[12]-paracyclophane.Reaction Pathway for Cocaine Hydrolase-Catalyzed Hydrolysis of (+)-Cocaine.First kinetic study of the atmospherically important reactions BrHg˙ + NO2 and BrHg˙ + HOO.New insights into the mechanism of the Schiff base hydrolysis catalyzed by type I dehydroquinate dehydratase from S. enterica: a theoretical study.Thermochemical and kinetics studies of the CH3SH+S (3P) hydrogen abstraction and insertion reactions.Towards the experimental decomposition rate of carbonic acid (H2CO3) in aqueous solution.Rate constants from the reaction path Hamiltonian. I. Reactive flux simulations for dynamically correct rates.Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics.Nonstatistical dynamics on potentials exhibiting reaction path bifurcations and valley-ridge inflection points.Competition between H2O and (H2O)2 reactions with CH2OO/CH3CHOO.Decomposition mechanisms and kinetics of novel energetic molecules BNFF-1 and ANFF-1: quantum-chemical modeling.Semiclassical evaluation of kinetic isotope effects in 13-atomic system.Directed electrostatic activation in enantioselective organocatalytic cyclopropanation reactions: a computational study.Semiclassical instanton approach to calculation of reaction rate constants in multidimensional chemical systems.Cationic intermediates in Friedel-Crafts acylation: structural information from theory and experiment.A density functional theory based study of the electron transfer reaction at the cathode-electrolyte interface in lithium-air batteries.Quantifying the limits of transition state theory in enzymatic catalysis.Ion dissolution mechanism and kinetics at kink sites on NaCl surfaces.The reaction of Criegee intermediates with acids and enols.Transition state theory for activated systems with driven anharmonic barriers.Kinetics of low-temperature transitions and a reaction rate theory from non-equilibrium distributions.Reliable and efficient reaction path and transition state finding for surface reactions with the growing string method.Experimental and theoretical studies of the reactions of ground-state sulfur atoms with hydrogen and deuterium.The reaction of fluorine atoms with methanol: yield of CH3O/CH2OH and rate constant of the reactions CH3O + CH3O and CH3O + HO2.Theoretical study of the reactions CF3CH2OCHF2 + OH/Cl and its product radicals and parent ether(CH3CH2OCH3) with OH.
P2860
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P2860
description
im Oktober 1984 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в жовтні 1984
@uk
name
Variational Transition State Theory
@en
Variational Transition State Theory
@nl
type
label
Variational Transition State Theory
@en
Variational Transition State Theory
@nl
prefLabel
Variational Transition State Theory
@en
Variational Transition State Theory
@nl
P1476
Variational Transition State Theory
@en
P2093
B C Garrett
D G Truhlar
P304
P356
10.1146/ANNUREV.PC.35.100184.001111
P577
1984-10-01T00:00:00Z