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Publication	Type	Year
A Neural Network Based Model for Reactive Heavy Hydrocarbon Potential Energy Surfaces 18th International Conference on Numerical Combustion Yoona NMN Yang, Habib N. Najm, Judit Zador, Michael S. Eldred	Conference Presentation – 2022 Conference Presentation	2022
Machine learning the C5H5 potential energy surface Unimolecular reactions Faraday Discussion Yoona NMN Yang, Carles Marti Aliod, Michael S. Eldred, Judit Zador, Habib N. Najm	Abstract – 2022 Abstract	2022
Theoretical investigation of the hydrolysis of uranium hexafluoride: Initiation mechanism and vibrational spectroscopy Physical Chemistry Chemical Physics Jesse James Lutz, Jason Byrd, Victor Lotrich, Daniel Spencer Jensen, Judit Zador, Joshua Allen Hubbard	Journal Article – 2022 Journal Article	2022
Managing a half-million metric tons of radioactive waste starting from first principles: thermochemical kinetics of the hydrolysis of uranium hexafluoride American Chemical Society Fall Meeting 2022 Jason Byrd, Victor Lotrich, Daniel Spencer Jensen, Amanda Dewyer, Judit Zador, Joshua Allen Hubbard	Abstract – 2022 Abstract	2022
Hydrolysis of uranium hexafluoride: mechanism, spectroscopy, and thermochemical kinetics American Chemical Society Fall Meeting 2022 Jason Byrd, Victor Lotrich, Daniel Spencer Jensen, Amanda Dewyer, Judit Zador, Joshua Allen Hubbard, Jesse James Lutz	Abstract – 2022 Abstract	2022
A neural network based model for reactive heavy hydrocarbon potential energy surfaces 18th International Conference on Numerical Combustion \| The Combustion Institute Yoona NMN Yang, Habib N. Najm, Judit Zador, Michael S. Eldred	Abstract – 2022 Abstract	2022
Surrogate models and physics constraints in atomistic modeling RAMSESReduced order models; Approximation theory; Machine learning; Surrogates, Emulators and Simulators Habib N. Najm, Yoona NMN Yang, Judit Zador, Michael S. Eldred	Conference Presentation – 2021 Conference Presentation	2021
DFT Study of UF6 Kinetics and Reaction Pathways - NA-22 Independent Review Summary NA22 Project Review Joshua Allen Hubbard, Jesse James Lutz, Judit Zador, Daniel Spencer Jensen	Abstract – 2021 Abstract	2021
Using computational singular perturbation as a diagnostic tool in ODE and DAE systems: a case study in heterogeneous catalysis Combustion Theory and Modelling Oscar Homero Diaz-Ibarra, Kyungjoo Kim, Cosmin Safta, Judit Zador, Habib N. Najm https://www.osti.gov/search/identifier:1834151	Journal Article – 2021 Journal Article	2021
Exascale Catalytic Chemistry (ECC) EFRC-Hub-CMS-CCS PI Meeting Habib N. Najm, Khachik Sargsyan, Kyungjoo Kim, C. Franklin Goldsmith, Richard H. West, Eric J. Bylaska, David H. Bross, Branko Ruscic, Cosmin Safta, Judit Zador, Christopher Blais, Katrn Blndal, Oscar Homero Diaz-Ibarra, Eric Hermes, Emily Mazeau	Conference Poster – 2021 Conference Poster	2021
Automatic Generation And Analysis Of Microkinetic Models Virtual EFRC-Hub-CMS-CCS PI Meeting Blais Christopher, Oscar Homero Diaz-Ibarra, Emily Mazeau, Maciej Gierada, Eric Hermes, Cosmin Safta, Kyungjoo Kim, Habib N. Najm, Eric J. Bylaska, Judit Zador, C. Franklin Goldsmith, Richard H. West	Conference Presentation – 2021 Conference Presentation	2021
ECC Abstracts for the EFRC-Hub-CMS-CCS PI Meeting EFRC-Hub-CMS-CCS PI Meeting Habib N. Najm, Khachik Sargsyan, Kyungjoo Kim, C. Franklin Goldsmith, Richard H. West, Eric J. Bylaska, David H. Bross, Branko Ruscic, Cosmin Safta, Judit Zador, Katrn Blndal, Chris Blais, Oscar Homero Diaz-Ibarra, Emily Mazeau, Maciej Gierada, Eric Hermes, Abhishek Bagusetty, Duo Song	Abstract – 2021 Abstract	2021
Exascale Catalytic Chemistry (ecc) Project DOE CTC PI Meeting Habib N. Najm, Khachik Sargsyan, Kyungjoo Kim, C. Franklin Goldsmith, Richard H. West, Eric J. Bylaska, David H. Bross, Branko Ruscic, Cosmin Safta, Judit Zador	Abstract – 2021 Abstract	2021
Hydrolysis of uranium hexafluoride: An ab initio theoretical chemical kinetcs study American Chemical Society Spring Meeting 2021 (Virtual) Jesse James Lutz, Daniel Spencer Jensen, Amanda Lee Dewyer, Judit Zador, Joshua Allen Hubbard	Abstract – 2021 Abstract	2021
Ecc: Exascale Computational Catalysis 2020 Computational and Theoretical Chemistry Research PI Meeting David H. Bross, Eric J Bylaska, C. Franklin Goldsmith, Kyungjoo Kim, Habib N. Najm, Eric T. Phipps, Branko Ruscic, Cosmin Safta, Khachik Sargsyan, Christian Robert Trott, Richard H. West, Judit Zador	Abstract – 2020 Abstract	2020
Exascale Catalytic Chemistry (ECC) Research Center 17th international conference on catalysis Katrin Blondal, David H. Bross, Eric J. Bylaska, C. Franklin Goldsmith, Eric Hermes, Kyungjoo Kim, Emily Mazeau, Habib N. Najm, Branko Ruscic, Cosmin Safta, Khachik Sargsyan, Richard H. West, Judit Zador	Abstract – 2019 Abstract	2019
Ecc: Exascale Computational Catalysis CTC contractors' meeting David H. Bross, Eric J. Bylaska, C. Franklin Goldsmith, Kyungjoo Kim, Habib N. Najm, Eric T. Phipps, Cosmin Safta, Khachik Sargsyan, Christian Robert Trott, Richard H. West, Judit Zador	Abstract – 2019 Abstract	2019
Document Title	Type	Year