Found 332 results
Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software. International Journal of Chemical Kinetics. 55(6):300-323.. 2023.
Butyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments. The Journal of Physical Chemistry A. 127(14):3231-3245.. 2023.
Characterizing Uncertainty in Machine Learning for Chemistry. Journal of Chemical Information and Modeling. 63(13):4012-4029.. 2023.
Computing Kinetic Solvent Effects and Liquid Phase Rate Constants Using Quantum Chemistry and COSMO-RS Methods. The Journal of Physical Chemistry A. 127(27):5637-5651.. 2023.
Detailed Multiphase Chemical Kinetic Model for Polymer Fouling in a Distillation Column. Industrial & Engineering Chemistry ResearchIndustrial & Engineering Chemistry Research.. 2023.
Perspective on Decarbonizing Long-Haul Trucks Using Onboard Dehydrogenation of Liquid Organic Hydrogen Carriers. Energy & Fuels.. 2023.
Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine Learning. Journal of Chemical Information and Modeling. 63(15):4574-4588.. 2023.
A wide range experimental and kinetic modeling study of the oxidation of 2,3-dimethyl-2-butene: Part 1. Combustion and Flame. 251:112731.. 2023.
Automated Reaction Kinetics and Network Exploration (Arkane): A Statistical Mechanics, Thermodynamics, Transition State Theory, and Master Equation Software.. 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.
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.
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.