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20232023
Detailed Multiphase Chemical Kinetic Model for Polymer Fouling in a Distillation Column
Industrial & Engineering Chemistry ResearchIndustrial & Engineering Chemistry Research -
2023
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20232023
Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine Learning
Journal of Chemical Information and Modeling63(15)4574 – 4588 -
20232023
Computing Kinetic Solvent Effects and Liquid Phase Rate Constants Using Quantum Chemistry and COSMO-RS Methods
The Journal of Physical Chemistry A127(27)5637 – 5651 -
2023
- Dana, Alon Grinberg
- Johnson, Matthew S.
- Allen, Joshua W.
- Sharma, Sandeep
- Raman, Sumathy
- Liu, Mengjie
- Gao, Connie W.
- Grambow, Colin A.
- Goldman, Mark J
- Ranasinghe, Duminda S
- Gillis, Ryan J
- Payne, A Mark
- Li, Yi-Pei
- Dong, Xiaorui
- Spiekermann, Kevin A
- Wu, Haoyang
- Dames, Enoch E.
- Buras, Zachary J.
- Vandewiele, Nick M.
- Yee, Nathan W
- Merchant, Shamel S.
- Buesser, Beat
- Class, Caleb A.
- Goldsmith, Franklin
- West, Richard H.
- Green, William H
2023Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software
International Journal of Chemical Kinetics55(6)300 – 323 -
20232023
A wide range experimental and kinetic modeling study of the oxidation of 2,3-dimethyl-2-butene: Part 1
Combustion and Flame251112731 -
20232023
Butyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments
The Journal of Physical Chemistry A127(14)3231 – 3245 -
20232023
Characterizing Uncertainty in Machine Learning for Chemistry
Journal of Chemical Information and Modeling63(13)4012 – 4029 -
20222022
Multi-fidelity prediction of molecular optical peaks with deep learning
Chemical Science131152-1162 -
2022
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2022
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2022
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20222022
An Integrated Assessment of Emissions, Air Quality, and Public Health Impacts of China’s Transition to Electric Vehicles
Environmental Science & Technology (accepted)(Special Issue: Urban Air Pollution) -
2022
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2022
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2022
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2022
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20222022
Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy
The Journal of Physical Chemistry A1263976–3986 -
2022
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2022
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2022
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20222022
Predicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures
Journal of the American Chemical Society -
2021
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20212021
Predicting polycyclic aromatic hydrocarbon formation with an automatically generated mechanism for acetylene pyrolysis
International Journal of Chemical Kinetics5327-42 -
20212021
Transfer learning for solvation free energies: From quantum chemistry to experiments
Chemical Engineering Journal418129307
Fundamental and Applied Chemical Kinetics