Publications
Found 324 results
Predicting Infrared Spectra with Message Passing Neural Networks. Journal of Chemical Information and Modeling. 61:2594–2609.
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2021. Predicting polycyclic aromatic hydrocarbon formation with an automatically generated mechanism for acetylene pyrolysis. International Journal of Chemical Kinetics. 53:27-42.
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2021. Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation. Journal of Chemical Information and Modeling. 61:2686–2696.
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2021. Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical Science. 12:2198-2208.
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2021. Screening for New Pathways in Atmospheric Oxidation Chemistry with Automated Mechanism Generation. Journal of Physical Chemistry A. 125:6772–6788.
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2021. Transfer learning for solvation free energies: From quantum chemistry to experiments. Chemical Engineering Journal. 418:129307.
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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.
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2020. Artificial Intelligence for Computer-Aided Synthesis In Flow: Analysis and Selection of Reaction Conditions. Frontiers in Chemical Engineering. 2:5.
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2020. Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list. Reaction Chemistry & Engineering. 5:367-376.
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2020. Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis. Journal of Medicinal Chemistry. 63:8667–8682.
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2020. Deep Learning of Activation Energies. Journal of Physical Chemistry Letters. 11:2992-2997.
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2020. Direct Kinetics and Product Measurement of Phenyl Radical + Ethylene. Journal of Physical Chemistry A. 124:2352-2365.
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2020. Direct Measurement of Radical-Catalyzed C6H6 Formation from Acetylene and Validation of Theoretical Rate Coefficients for C2H3 + C2H2 and C4H5 + C2H2 Reactions. Journal of Physical Chemistry A. 124:2871-2884.
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2020. Evaluating Scalable Uncertainty Estimation Methods for Deep Learning Based Molecular Property Prediction. Journal of Chemical Information and Modeling. 60:2697-2717.
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2020. Formation of Two-Ring Aromatics in Hexylbenzene Pyrolysis. Energy & Fuels. 34:1365-1377.
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2020. Generating Transition States of Isomerization Reactions with Deep Learning. Physical Chemistry Chemical Physics. 22:23618-23626.
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2020. Intramolecular 13C isotope distributions of butane from natural gases. Chemical Geology. 541:119571.
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2020. Iterative Experimental Design Based on Active Machine Learning Reduces the Experimental Burden Associated with Reaction Screening. Reaction Chemistry & Engineering. 5:1963-1972.
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2020. Pressure-Dependent Kinetics of Peroxy Radicals Formed in Isobutanol Combustion. Physical Chemistry Chemical Physics. 22:19802-19815.
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2020. Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry. Scientific Data. 7:137.
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2020. Recharging systems and business operations to improve the economics of electrified taxi fleets. Sustainable Cities & Society. 57:102119.
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2020. Revealing the critical role of radical-involved pathways in high temperature cyclopentanone pyrolysis. Combustion & Flame. 216:280-292.
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2020. Temperature‐dependent vapor–liquid equilibria and solvation free energy estimation from minimal data. AIChE Journal. 66:e16976.
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2020. Theoretical study on the HACA chemistry of naphthalenyl radicals and acetylene: The formation of C12H8, C14H8, and C14H10 species. International Journal of Chemical Kinetics. 52:752-768.
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