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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
Journal of Hazardous Materials, ISSN 0304-3894, 09/2018, Volume 357, pp. 506 - 514
The removal of brilliant green (BG), a toxic organic and cationic dye, has been examined by UV/S O (PS), UV/HSO (PMS) and UV/H O processes. BG showed... 
Second order rate constant | Water treatment | Dyes | Advanced oxidation processes (AOPs) | Degradation pathways | Brilliant green
Journal Article
Electrochimica Acta, ISSN 0013-4686, 02/2020, Volume 333, p. 135467
Development of multifunctional materials has shown a great interest in recent years. Herein, we report the simple, cost-effective, one step, and... 
Electrocatalysis | Hydrogen evolution reaction | Tafel analysis | Rate constant | Activation energy
Journal Article
Physics of Fluids, ISSN 1070-6631, 10/2011, Volume 23, Issue 10, pp. 106101 - 106101-13
The quantum-kinetic, or Q-K, model is based on the quantum vibration model that is employed in the computation of gas flows at the molecular level by the... 
CHEMISTRY | MECHANICS | SIMULATION | PHYSICS, FLUIDS & PLASMAS | NOX | RATE-CONSTANT
Journal Article
Water Research, ISSN 0043-1354, 11/2019, Volume 164, pp. 114898 - 114898
Surface waters are essential natural resources. They are also receiving waters for a variety of anthropogenic waste streams that carry a myriad of pollutants... 
Viruses | Coliphage | Inactivation | Rate constant | Modeling | Surface water | Index Medicus
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 03/2020, Volume 817, p. 153277
Nanostructured zinc oxides (ZnO) are fascinating materials due to their distinct morphological properties. Current work offered controlled growth of hexagonal... 
Microwave | Zinc oxide | Aspect ratio | Rate constant | Photocatalysis | Nanorods
Journal Article
Catalysis Today, ISSN 0920-5861, 06/2018, Volume 307, pp. 65 - 72
To use the microwave/ML/TiO hybrid system as an advanced treatment of nitrobenzene (NB), a series of experiments were performed to examine the effects of... 
Microwave | Reaction rate constant | Nitrobenzene | TiO | photocatalyst | Mechanism
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 10/2017, Volume 1117, pp. 235 - 240
The reaction mechanism and kinetics have been studied to investigate the possible effect of water vapor on the CH SH + H reaction. Based on the energy profile... 
H-abstraction | Methanethiol | Rate constant | Water vapor
Journal Article
Chemosphere, ISSN 0045-6535, 03/2019, Volume 219, pp. 645 - 654
As an effective organochlorine pesticide, Dicofol has been extensively applied in more than 30 countries for protecting over 60 different crops. Considering... 
2,8-DCDD | Dicofol | radical | Rate constant | Oxidation mechanism | OH radical
Journal Article
International Journal of Chemical Kinetics, ISSN 0538-8066, 07/2016, Volume 48, Issue 7, pp. 396 - 398
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 10/2015, Volume 1069, pp. 77 - 85
The hydrogen abstraction reaction mechanisms of H 2 S with OH radicals without and with catalyst X (X=H 2 O, (H 2 O) 2 , or H 2 S) have been investigated at... 
Hydrogen sulfide | Reaction mechanism | Catalysis | Rate constant
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
Atmospheric Environment, ISSN 1352-2310, 2017, Volume 170, pp. 12 - 21
An experimental study on the 3-chloro-2-methyl-1-propene (CMP), 2,3-dichloropropene (DCP) and 3,4-dichlorobutene (DCB) reactions with atmospheric oxidants at... 
Reaction mechanism | Gas chromatography | Chlorinated alkene | Kinetics | Rate constant
Journal Article
Water Research, ISSN 0043-1354, 05/2015, Volume 74, pp. 227 - 238
Hepatotoxic microcystins (MCs) are the most frequently detected group of cyanobacterial toxins. This study investigated the degradation of common MC variants... 
Hydrogen peroxide | Second-order rate constant | UV-254nm | Mechanism | Variable amino acids | Microcystins
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 01/2017, Volume 1127, pp. 296 - 302
We have applied density functional calculations to study the reactions CX  + C H , and CX  + C F (X = H, F, Cl and Br) based on two pathways (H- or... 
Fullerene | ESP | DFT | Rate constant | Radical
Journal Article
Atmospheric Environment, ISSN 1352-2310, 12/2017, Volume 170, pp. 12 - 21
An experimental study on the 3-chloro-2-methyl-1-propene (CMP), 2,3-dichloropropene (DCP) and 3,4-dichlorobutene (DCB) reactions with atmospheric oxidants at... 
Gas chromatography | Chlorinated alkene | Reaction mechanism | Kinetics | Rate constant
Journal Article
Journal of Molecular Liquids, ISSN 0167-7322, 12/2019, Volume 296, p. 112005
Mg nanoparticle functionalized aminoclay (AC) was prepared to assess its catalytic behavior towards the reduction process. The above synthesized colorless... 
Aminoclay | Reduction | FR dye | Catalyst | Apparent rate constant
Journal Article
Chemical Engineering Science, ISSN 0009-2509, 10/2012, Volume 81, pp. 251 - 259
In the present work, a comprehensive numerically solved reaction rate/kinetics model that takes into account the coupling between chemical equilibrium, mass... 
Amine Bronsted plot | Absorption | Carbon dioxide | Reaction rate constant | Kinetics
Journal Article
SCIENCE, ISSN 0036-8075, 10/2016, Volume 354, Issue 6311, pp. 444 - 448
The kinetics of the hydroxyl radical (OH) + carbon monoxide (CO) reaction, which is fundamental to both atmospheric and combustion chemistry, are complex... 
ATMOSPHERIC CHEMISTRY | COMPLEX | VIBRATIONAL-EXCITATION | SPECTROSCOPY | TEMPERATURES | PRESSURE-DEPENDENCE | REACTION OH | MULTIDISCIPLINARY SCIENCES | RADICALS | ABSORPTION | RATE-CONSTANT
Journal Article
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