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Journal of Computational Chemistry, ISSN 0192-8651, 01/2014, Volume 35, Issue 1, pp. 82 - 93
Kinetic and Statistical Thermodynamical Package (KiSThelP) is a cross‐platform free open‐source program developed to estimate molecular and reaction properties... 
quantum chemistry | RRKM | rate constant | thermochemistry | statistical mechanics | transition state theory | Transition state theory | Thermochemistry | Quantum chemistry | Rate constant | Statistical mechanics | PATH | STATES | WELL | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, ISSN 0538-8066, 10/2013, Volume 45, Issue 10, pp. 638 - 675
A detailed chemical kinetic mechanism has been developed to describe the oxidation of small hydrocarbon and oxygenated hydrocarbon species. The reactivity of... 
RADICAL PLUS O-2 | RATE COEFFICIENTS | HYDROXYL RADICALS | LAMINAR BURNING VELOCITY | PRODUCT BRANCHING PROBABILITIES | RATE CONSTANTS | CHEMISTRY, PHYSICAL | REFLECTED SHOCK-TUBE | HIGH-TEMPERATURE PYROLYSIS | THERMAL-DECOMPOSITION | TRANSITION-STATE THEORY
Journal Article
Combustion and Flame, ISSN 0010-2180, 06/2019, Volume 204, pp. 331 - 340
Soot particles are composed of planar and curved polycyclic aromatic hydrocarbons with different types of reactive sites, where their growth and oxidation... 
Soot growth | Transition state theory | PAH | Density functional theory | Kinetics
Journal Article
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, ISSN 1364-503X, 03/2018, Volume 376, Issue 2115
The rate constants of the two branches of H-abstractions from CH 3 OH by the H-atom and the corresponding reactions in the reverse direction are calculated... 
H-abstraction | Rate constant | Semiclassical transition state theory | rate constant | 1002 | semiclassical transition state theory
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 06/2018, Volume 123, Issue 21, p. 214301
Templated growth of two-phase thin films can achieve desirably ordered microstructures. In such cases, the microstructure of the growing films follows the... 
MEDIA | PHYSICS, APPLIED | EVOLUTION | SIMULATION | GRAIN-GROWTH | TRANSITION-STATE THEORY
Journal Article
Combustion and Flame, ISSN 0010-2180, 11/2018, Volume 197, pp. 449 - 462
H-atom abstraction and addition are the two most important reactions in alkene oxidation. As a complement of our synchronization work of 3-hexene chemistry... 
Addition | H-atom abstraction | Transition state theory | 3-Hexene | Rate coefficient
Journal Article
2009, 1. Aufl., ISBN 9780470373170, xii, 238
Demonstrates how anyone in math, science, and engineering can master DFT calculationsDensity functional theory (DFT) is one of the most frequently used... 
Quantum chemistry | Density functionals | Mathematical physics | Condensed Matter | Physics | SCIENCE
Book
International journal of chemical kinetics, ISSN 0538-8066
Journal
Journal of Chemical Physics, ISSN 0021-9606, 12/2009, Volume 131, Issue 21, pp. 214106 - 214106-12
We demonstrate that the ring-polymer molecular dynamics (RPMD) method is equivalent to an automated and approximate implementation of the "Im F" version of... 
STATISTICAL-MECHANICS | APPROXIMATION | THERMAL RATE CONSTANTS | QUANTUM | NONSEPARABLE SYSTEMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | KRAMERS | FORMULATION | TRANSITION-STATE THEORY
Journal Article
Physical Review Letters, ISSN 0031-9007, 12/2013, Volume 111, Issue 23, p. 230602
Metadynamics is a commonly used and successful enhanced sampling method. By the introduction of a history dependent bias which depends on a restricted number... 
SYSTEMS | ACCELERATED MOLECULAR-DYNAMICS | PHYSICS, MULTIDISCIPLINARY | SIMULATION | INFREQUENT EVENTS | TRANSITION-STATE THEORY
Journal Article
Chemical Society Reviews, ISSN 0306-0012, 10/2012, Volume 41, Issue 19, pp. 6259 - 6293
The chemistry of the atmosphere encompasses a vast number of reactions acting on a plethora of intermediates. These reactions, occurring sequentially and in... 
H-ATOM ABSTRACTION | TROPICAL RAIN-FOREST | SINGLE WATER MOLECULE | GAS-PHASE REACTION | SUBSTITUTED CARBONYL OXIDES | POTENTIAL-ENERGY SURFACE | OXYGENATED ALKOXY RADICALS | MASTER EQUATION SIMULATIONS | OH-INITIATED OXIDATION | CHEMISTRY, MULTIDISCIPLINARY | TRANSITION-STATE THEORY
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 11/2016, Volume 138, Issue 43, pp. 14409 - 14422
Journal Article
2012, Oxford graduate texts, ISBN 0199203865, vii, 378
This book deals with a central topic at the interface of chemistry and physics - the understanding of how the transformation of matter takes place at the... 
Molecular dynamics | Chemical reaction, Conditions and laws of | Physics
Book
Acta Materialia, ISSN 1359-6454, 02/2020, Volume 184, pp. 109 - 119
The influence of the stress state on the cross-slip rate in Al was analyzed by means of molecular dynamics simulations and transition state theory. The... 
Transition state theory | Cross-slip | Atomistic simulations | Meyer-Neldel rule | Energy barrier
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 01/2020, Volume 738, p. 136908
Meldrum’s acid is an important and versatile reagent for organic synthesis that is recognized due to its unusual high acidity and strong electrophilicity.... 
Density functional theory | Transition state theory | Solvent-assisted proton transfer | Meldrum’s acid enolization
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... 
CBS | rate constants | kinetic isotope effect | variational transition state theory | methyl formate | methyl abstractor
Journal Article