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Angewandte Chemie (International ed.), ISSN 1433-7851, 04/2016, Volume 55, Issue 17, pp. 5235 - 5237
The ab initio prediction of reaction rate constants for systems with hundreds of atoms with an accuracy that is comparable to experiment is a challenge for computational quantum chemistry... 
ab initio calculations | zeolites | anharmonic vibrations | transition states | free energy calculations | Density functionals | Methylation | Zeolites | Force and energy | Communications | Communication
Journal Article
Chemical engineering journal (Lausanne, Switzerland : 1996), ISSN 1385-8947, 06/2017, Volume 317, pp. 258 - 266
...) oxidation kinetics, especially apparent second–order rate constants (kapp) are relatively expensive for these numerous organic compounds... 
Quantitative structure–activity relationship | Ferrate (VI) | Second–order rate constants | Aromatic contaminants | Engineering | Engineering, Chemical | Engineering, Environmental | Technology | Science & Technology | Analysis | Green technology
Journal Article
Proceedings of the Combustion Institute, ISSN 1540-7489, 2019, Volume 37, Issue 1, pp. 145 - 152
The rate constants for the reaction H + O2 + M→HO2 + M were investigated at elevated pressures from 12 to 33... 
Shock tube | Ignition delay time hydroperoxyl radical rate constant | High pressure
Journal Article
Free radical research, ISSN 1071-5762, 10/2018, Volume 52, Issue 10, pp. 1118 - 1131
.... In this study, we developed new quantitative structure-property relationship (QSPR) models for the prediction of the aqueous-phase rate constant for the reaction... 
frontier molecular orbital | hydroperoxyl | radicals | antioxidants | reaction rate constant | quantitative structure-property relationship | Superoxide | kinetics | organic chemicals
Journal Article
Journal of membrane science, ISSN 0376-7388, 03/2014, Volume 454, pp. 505 - 515
... at constant permeate flux, and there are few reports comparing these modes of operation. In this study, emulsified oil fouling of polysulfone ultrafiltration membranes... 
Critical flux | Constant transmembrane pressure | Threshold flux | Fouling | Ultrafiltration | Constant flux | Engineering | Physical Sciences | Engineering, Chemical | Polymer Science | Technology | Science & Technology | Adsorption | Comparative analysis | Membranes | Filtration | Flux | Fluxes | Transport | Mass transfer
Journal Article
Journal of computational chemistry, ISSN 0192-8651, 01/2014, Volume 35, Issue 1, pp. 82 - 93
Journal Article
2008, Oxford graduate texts, ISBN 0199203865, Volume 9780199203864, xi, 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 | Condensed Matter Physics | Potential energy surface | Cross-sections | Grote-Hynes theory | Boltzmann distribution | Transition-state theory | Quantum dynamics | Elementary reactions | Rate constant | Kramers theory
Book
Metrologia, ISSN 0026-1394, 02/2017, Volume 54, Issue 1, pp. 36 - 50
The hypothesis that seasonal changes in proximity to the Sun cause variation of decay constants at permille level has been tested for radionuclides disintegrating through electron capture and beta plus decay... 
decay constant | neutrino | uncertainty | half-life | Sun | radioactivity | Physical Sciences | Technology | Instruments & Instrumentation | Physics | Science & Technology | Physics, Applied | Electron capture | Seasonal variations | Decay rate | Beta decay | Decay | Oscillations | Deviation | Nuclear Experiment
Journal Article
Journal of chemical theory and computation, ISSN 1549-9618, 02/2019, Volume 15, Issue 2, pp. 1122 - 1145
A priori rate predictions for gas phase reactions have undergone a gradual but dramatic transformation, with current predictions often rivaling the accuracy of... 
Potential energy | Temperature dependence | Automation | Rate constants | Isomerization | Vapor phases | Decomposition reactions | Constants | Forecasting | Pressure dependence | Accuracy | Electronic structure | Mathematical analysis | Predictions | Reaction kinetics | Curvature | MATHEMATICS AND COMPUTING | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
Water research (Oxford), ISSN 0043-1354, 11/2016, Volume 104, pp. 283 - 291
.... The results showed that the low temperature anaerobic hydrolysis rate constants increased by a factor of 1.5... 
Hydrolysis rate constant | Anaerobic digestion | Cellulose | Tributyrin | Low temperature | Anaerobiosis | Hydrolysis | Temperature | Sewage | Wastewater | Analysis | Green technology | Index Medicus
Journal Article
2011, 1. Aufl., ISBN 0470582308, 360
Providing an overview of the latest computational approaches to estimate rate constants for thermal reactions, this book addresses the theories behind various first-principle and approximation methods... 
Life Sciences | Biochemistry | SCIENCE | Numerical calculations | Effect of temperature on | Mathematics | Thermochemistry | Chemical kinetics
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