Found 317 results
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.
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.
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.
Predicting Infrared Spectra with Message Passing Neural Networks. Journal of Chemical Information and Modeling. 61:2594–2609.. 2021.
Predicting polycyclic aromatic hydrocarbon formation with an automatically generated mechanism for acetylene pyrolysis. International Journal of Chemical Kinetics. 53:27-42.. 2021.
Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation. Journal of Chemical Information and Modeling. 61:2686–2696.. 2021.
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical Science. 12:2198-2208.. 2021.
Screening for New Pathways in Atmospheric Oxidation Chemistry with Automated Mechanism Generation. Journal of Physical Chemistry A. 125:6772–6788.. 2021.
Transfer learning for solvation free energies: From quantum chemistry to experiments. Chemical Engineering Journal. 418:129307.. 2021.
Addition to “Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment”. Journal of Physical Chemistry A. 124:257-257.. 2020.