Concepedia

Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics

Murat Keçeli, Sarah N. Elliott, Yi‐Pei Li, Matthew S. Johnson, Carlo Cavallotti, Yuri Georgievskii, William H. Green, Matteo Pelucchi, Justin M. Wozniak, Ahren W. Jasper,

Proceedings of the Combustion Institute · 2018 · 90 citations · 23 references

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23

Quantum chemistry structures and properties of 134 kilo molecules

Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias Rupp et al. · Scientific Data · 2014 · 2K citations · Full text

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Comprehensive H<sub>2</sub>/O<sub>2</sub> kinetic model for high‐pressure combustion

Michael P. Burke, Marcos Chaos, Yiguang Ju et al. · International Journal of Chemical Kinetics · 2011 · 1K citations

, , +17

KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results<sup>†</sup>

Sébastien Canneaux, Frédéric Bohr, Éric Hénon · Journal of Computational Chemistry · 2013 · 891 citations · Full text

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Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

Connie W. Gao, Joshua W. Allen, William H. Green et al. · Computer Physics Communications · 2016 · 831 citations · Full text

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Additivity Rules for the Estimation of Molecular Properties. Thermodynamic Properties

Sidney W. Benson, Jerry H. Buss · The Journal of Chemical Physics · 1958 · 774 citations

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