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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)(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 -
20212021
Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation
Journal of Chemical Information and Modeling612686–2696 -
20212021
Learning to Optimize Molecular Geometries Using Reinforcement Learning
Journal of Chemical Theory and Computation17818-825 -
2021
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20212021
Oxidation and pyrolysis of methyl propyl ether
International Journal of Chemical Kinetics53915-938 -
20212021
Predicting Infrared Spectra with Message Passing Neural Networks
Journal of Chemical Information and Modeling612594–2609 -
20212021
EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates
Journal of Chemical Information and Modeling614949–4961 -
20212021
C14H10 Polycyclic Aromatic Hydrocarbons Formation by Acetylene Addition to Naphthalenyl Radicals Observed
Physical Chemistry Chemical Physics2314325-14339 -
20212021
GEOMOL: Torsional Geometric Generation of Molecular 3D Conformer Ensembles
Advances in Neural Information Processing Systems34 -
20212021
Screening for New Pathways in Atmospheric Oxidation Chemistry with Automated Mechanism Generation
Journal of Physical Chemistry A1256772–6788 -
20212021
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)(Special Issue: From Reaction Informatics to Chemical Space) -
20212021
Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy
Journal of Chemical Information and Modeling62433-446 -
2021
Fundamental and Applied Chemical Kinetics