Publications
Found 324 results
.
2022.
Automatically generated model for light alkene combustion. Combustion and Flame. 241:112080.
.
2022. Detailed Kinetic Modeling for the Pyrolysis of a Jet A Surrogate. Energy & Fuels. 36:1304–1315.
.
2022. Detailed Reaction Mechanism for 350–400° C Pyrolysis of an Alkane, Aromatic, and Long-Chain Alkylaromatic Mixture. Energy & Fuels. 36:1635-1646.
.
2022. Detonation Wave-Induced Breakup and Combustion of RP-2 Fuel Droplets. AIAA SCITECH 2022 Forum.
.
2022. Examining the Accuracy of Methods for Obtaining Pressure Dependent Rate Coefficients. Faraday Discussions. :-.
.
2022. Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy. The Journal of Physical Chemistry A. 126:3976–3986.
.
2022. High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions. Scientific Data. 9:1–12.
.
2022. 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. .
2022. Multi-fidelity prediction of molecular optical peaks with deep learning. Chemical Science. 13:1152-1162.
.
2022. Multiscale Modeling and Characterization of Radical-Initiated Modification of Molten Polyolefins. Macromolecules. 55:5901–5915.
.
2022. Predicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures. Journal of the American Chemical Society.
.
2022. .
2022. C14H10 Polycyclic Aromatic Hydrocarbons Formation by Acetylene Addition to Naphthalenyl Radicals Observed. Physical Chemistry Chemical Physics. 23:14325-14339.
.
2021. Chemistry of Simple Organic Peroxy Radicals under Atmospheric through Combustion Conditions: Role of Temperature, Pressure, and NOx Level. The Journal of Physical Chemistry A. 125:10303–10314.
.
2021. Effects of Surface Species and Homogeneous Reactions on Rates and Selectivity in Ethane Oxidation on Oxide Catalysts. AICHE Journal. 67:e17483.
.
2021. EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates. Journal of Chemical Information and Modeling. 61:4949–4961.
.
2021. GEOMOL: Torsional Geometric Generation of Molecular 3D Conformer Ensembles. Advances in Neural Information Processing Systems. 34
.
2021. Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy. Journal of Chemical Information and Modeling. 62:433-446.
.
2021. On the influence of template size, canonicalization and exclusivity for retrosynthesis and reaction prediction applications. Journal of Chemical Information and Modeling. 62:16–26.
.
2021. Kinetic Modeling of API Oxidation: 1. The AIBN/H2O/CH3OH Radical "Soup". Molecular Pharmaceutics. 18:3037–3049.
.
2021. Learning to Optimize Molecular Geometries Using Reinforcement Learning. Journal of Chemical Theory and Computation. 17:818-825.
.
2021. Machine learning of reaction properties via learned representations of the condensed graph of reaction. Journal of Chemical Information and Modeling. (Special Issue: From Reaction Informatics to Chemical Space)
.
2021. Oxidation and pyrolysis of methyl propyl ether. International Journal of Chemical Kinetics. 53:915-938.
.
2021.