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Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 02/2016, Volume 144, Issue 8, p. 084110
The definition of the classical transition state theory (TST) as a t → 0+ limit of the flux-side time correlation function relies on the assumption that simultaneous measurement of population and flux is a well defined physical process... 
STATISTICAL-MECHANICAL THEORY | VARIATIONAL OPTIMIZATION | IRREVERSIBLE PROCESSES | GENERAL-THEORY | CHEMICAL-REACTION RATES | RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | FORMULATION | Theory | Rate theory | Integrals | Quantum mechanics | Flux | Molecular dynamics | Time correlation functions | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Journal Article
Surface science, ISSN 0039-6028, 02/1995, Volume 324, Issue 2-3, pp. 305 - 337
Journal Article
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 12/2013, Volume 589, pp. 21 - 22
The transitional coordinates, largely hindered rotations, were treated classically using a Monte Carlo phase space computation, while the 'conserved'... 
VARIATIONAL THEORY | REACTION COORDINATE | STATISTICAL-THEORY | DISSOCIATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SPECTRA | VARIABLE REACTION
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 09/2003, Volume 119, Issue 12, pp. 5828 - 5833
The relationship between the free energy of activation and the potential of mean force is derived for reaction coordinates that are arbitrary functions of all... 
CHEMICAL-REACTIONS | REACTION COORDINATE | FIRST-PRINCIPLES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REACTION-PATH DYNAMICS | LIQUID-VAPOR INTERFACE | MOLECULAR-DYNAMICS SIMULATIONS | PROTON-TRANSFER | FREE-ENERGY | CANONICAL VARIATIONAL THEORY | NUCLEAR PHYSICS AND RADIATION PHYSICS | ATOMS | TRANSFER REACTIONS | ENERGY GAP | FREE ENERGY
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 01/2020, Volume 41, Issue 3, pp. 231 - 239
The rate constants and H/D kinetic isotope effect for hydrogen ion reactions involving isotopomers of methyl formate by methyl radical are computed employing methods of the variational transition state theory (VTST... 
rate constants | kinetic isotope effect | variational transition state theory | methyl formate | methyl abstractor | CBS | HYDROGEN ABSTRACTION | ENERGY | BORON | CORRELATED MOLECULAR CALCULATIONS | THERMOCHEMISTRY | AB-INITIO | CHEMISTRY, MULTIDISCIPLINARY | DIFFUSE BASIS-SETS | GAUSSIAN-BASIS SETS | PLUS | Methylation | Esters | Analysis
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 03/2015, Volume 119, Issue 12, pp. 2802 - 2812
...+G(2d,2p) level of theory. The rate coefficients were calculated on the basis of the variational transition state theory for two kinetic models, in order to investigate the reaction mechanism... 
ALPHA-PINENE | BETA-PINENE | TEMPERATURE-DEPENDENCE | RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OZONE | CHEMISTRY, PHYSICAL | CARBONYL OXIDES | OH RADICALS | GAS-PHASE REACTIONS | VOLATILE ORGANIC-COMPOUNDS | ISOPRENE OZONOLYSIS | Chemical reactions | Chemical properties | Terpenes | Analysis | Emittance | Variational methods | Barriers | Reaction kinetics | Physical chemistry | Mathematical models | Formations | Inverse
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 1997, Volume 278, Issue 1, pp. 91 - 96
.... The quantum transition state is defined as a conical dividing surface in the space of closed Feynman paths and a ‘reaction coordinate... 
HYDROGEN | VARIATIONAL OPTIMIZATION | TEMPERATURE | METALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CROSSOVER | SIMULATION
Journal Article