Publications
Publication | Type | Year |
---|---|---|
A Neural Network Based Model for Reactive Heavy Hydrocarbon Potential Energy Surfaces18th International Conference on Numerical Combustion
|
Conference Presentation – 2022 Conference Presentation | 2022 |
Machine learning the C5H5 potential energy surfaceUnimolecular reactions Faraday Discussion
|
Abstract – 2022 Abstract | 2022 |
Theoretical investigation of the hydrolysis of uranium hexafluoride: Initiation mechanism and vibrational spectroscopyPhysical Chemistry Chemical Physics
|
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 hexafluorideAmerican Chemical Society Fall Meeting 2022
|
Abstract – 2022 Abstract | 2022 |
Hydrolysis of uranium hexafluoride: mechanism, spectroscopy, and thermochemical kineticsAmerican Chemical Society Fall Meeting 2022
|
Abstract – 2022 Abstract | 2022 |
A neural network based model for reactive heavy hydrocarbon potential energy surfaces18th International Conference on Numerical Combustion | The Combustion Institute
|
Abstract – 2022 Abstract | 2022 |
Surrogate models and physics constraints in atomistic modelingRAMSESReduced order models; Approximation theory; Machine learning; Surrogates, Emulators and Simulators
|
Conference Presentation – 2021 Conference Presentation | 2021 |
DFT Study of UF6 Kinetics and Reaction Pathways - NA-22 Independent Review SummaryNA22 Project Review
|
Abstract – 2021 Abstract | 2021 |
Using computational singular perturbation as a diagnostic tool in ODE and DAE systems: a case study in heterogeneous catalysisCombustion Theory and Modelling |
Journal Article – 2021 Journal Article | 2021 |
Exascale Catalytic Chemistry (ECC)EFRC-Hub-CMS-CCS PI Meeting
|
Conference Poster – 2021 Conference Poster | 2021 |
Automatic Generation And Analysis Of Microkinetic ModelsVirtual EFRC-Hub-CMS-CCS PI Meeting
|
Conference Presentation – 2021 Conference Presentation | 2021 |
ECC Abstracts for the EFRC-Hub-CMS-CCS PI MeetingEFRC-Hub-CMS-CCS PI Meeting
|
Abstract – 2021 Abstract | 2021 |
Exascale Catalytic Chemistry (ecc) ProjectDOE CTC PI Meeting
|
Abstract – 2021 Abstract | 2021 |
Hydrolysis of uranium hexafluoride: An ab initio theoretical chemical kinetcs studyAmerican Chemical Society Spring Meeting 2021 (Virtual)
|
Abstract – 2021 Abstract | 2021 |
Ecc: Exascale Computational Catalysis2020 Computational and Theoretical Chemistry Research PI Meeting
|
Abstract – 2020 Abstract | 2020 |
Exascale Catalytic Chemistry (ECC) Research Center17th international conference on catalysis
|
Abstract – 2019 Abstract | 2019 |
Ecc: Exascale Computational CatalysisCTC contractors' meeting
|
Abstract – 2019 Abstract | 2019 |
Document Title | Type | Year |