Quantum chemical package Jaguar: A survey of recent developments and unique features
Cao, Yixiang, Balduf, Ty, Beachy, Michael D., Bennett, M. Chandler, Bochevarov, Art D., Chien, Alan, Dub, Pavel A., Dyall, Kenneth G., Furness, James W., Halls, Mathew D., Hughes, Thomas F., Jacobson, Leif D., Kwak, H. Shaun, Levine, Daniel S., Mainz, Daniel T., Moore, Kevin B., Svensson, Mats, Videla, Pablo E., Watson, Mark A., Friesner, Richard A.
Published in The Journal of chemical physics (07.08.2024)
Published in The Journal of chemical physics (07.08.2024)
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Journal Article
Sulfurous and sulfonic acids: Predicting the infrared spectrum and setting the surface straight
Misiewicz, Jonathon P, Moore, 3rd, Kevin B, Franke, Peter R, Morgan, W James, Turney, Justin M, Douberly, Gary E, Schaefer, 3rd, Henry F
Published in The Journal of chemical physics (14.01.2020)
Published in The Journal of chemical physics (14.01.2020)
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Journal Article
The fate of the tert-butyl radical in low-temperature autoignition reactions
Moore, 3rd, Kevin B, Turney, Justin M, Schaefer, 3rd, Henry F
Published in The Journal of chemical physics (21.05.2017)
Published in The Journal of chemical physics (21.05.2017)
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Journal Article
Watching a hydroperoxyalkyl radical (•QOOH) dissociate
Hansen, Anne S., Bhagde, Trisha, Moore, Kevin B., Moberg, Daniel R., Jasper, Ahren W., Georgievskii, Yuri, Vansco, Michael F., Klippenstein, Stephen J., Lester, Marsha I.
Published in Science (American Association for the Advancement of Science) (06.08.2021)
Published in Science (American Association for the Advancement of Science) (06.08.2021)
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Journal Article
Radical Stereochemistry: Accounting for Diastereomers in Kinetic Mechanism Development
Copan, Andreas V., Moore, Kevin B., Elliott, Sarah N., Mulvihill, Clayton R., Pratali Maffei, Luna, Klippenstein, Stephen J.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.05.2024)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.05.2024)
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Journal Article
Large Intermediates in Hydrazine Decomposition: A Theoretical Study of the N3H5 and N4H6 Potential Energy Surfaces
Grinberg Dana, Alon, Moore, Kevin B, Jasper, Ahren W, Green, William H
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.06.2019)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.06.2019)
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Journal Article
Substitution Reactions in the Pyrolysis of Acetone Revealed through a Modeling, Experiment, Theory Paradigm
Zaleski, Daniel P, Sivaramakrishnan, Raghu, Weller, Hailey R, Seifert, Nathan A, Bross, David H, Ruscic, Branko, Moore, Kevin B, Elliott, Sarah N, Copan, Andreas V, Harding, Lawrence B, Klippenstein, Stephen J, Field, Robert W, Prozument, Kirill
Published in Journal of the American Chemical Society (03.03.2021)
Published in Journal of the American Chemical Society (03.03.2021)
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Journal Article
Automated identification and calculation of prompt effects in kinetic mechanisms using statistical models
Pratali Maffei, Luna, Moore, Kevin B., Georgievskii, Yuri, Mulvihill, Clayton R., Elliott, Sarah N., Cho, Jaeyoung, Sivaramakrishnan, Raghu, Faravelli, Tiziano, Klippenstein, Stephen J.
Published in Combustion and flame (01.11.2023)
Published in Combustion and flame (01.11.2023)
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Journal Article
Noncovalent Interactions between Molecular Hydrogen and the Alkali Fluorides: H–H···F–M (M = Li, Na, K, Rb, Cs). High Level Theoretical Predictions and SAPT Analysis
Zhou, Dan, Li, Guoliang, Xie, Yaoming, Peterson, Kirk A
Published in Journal of chemical theory and computation (09.10.2018)
Published in Journal of chemical theory and computation (09.10.2018)
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Journal Article
Liquid Hot NAGMA Cooled to 0.4 K: Benchmark Thermochemistry of a Gas-Phase Peptide
Leavitt, Christopher M, Moore, Kevin B, Raston, Paul L, Agarwal, Jay, Moody, Grant H, Shirley, Caitlyne C, Schaefer, Henry F, Douberly, Gary E
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.10.2014)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.10.2014)
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Journal Article
EFFECTIVE TAX RATES BY INCOME AND WEALTH CLASS
Bricker, Jesse, Moore, Kevin B., Reber, Sarah J., Volz, Alice Henriques
Published in National tax journal (01.12.2020)
Published in National tax journal (01.12.2020)
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Journal Article
Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis
Elliott, Sarah N., Moore, Kevin B., Copan, Andreas V., Keçeli, Murat, Cavallotti, Carlo, Georgievskii, Yuri, Schaefer, Henry F., Klippenstein, Stephen J.
Published in Proceedings of the Combustion Institute (2021)
Published in Proceedings of the Combustion Institute (2021)
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