Publications

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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
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