Publications
Found 324 results
Modeling of aromatics formation in fuel-rich methane oxy-combustion with an automatically generated pressure-dependent mechanism. Physical Chemistry Chemical Physics. 21:813-832.
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2019. Numerical investigation of strained extinction at engine-relevant pressures: Pressure dependence and sensitivity to chemical and physical parameters for methane-based flames. Combustion and Flame. 202:318-333.
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2019. RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application. Journal of Chemical Information and Modeling. 59:2529-2537.
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2019. Reaction Pathways, Thermodynamics, and Kinetics of Cyclopentanone Oxidation Intermediates: A Theoretical Approach. Journal of Physical Chemistry A. 123(45):9644-9657.
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2019. A robotic platform for flow synthesis of organic compounds informed by AI planning. Science. 365(6453):eaax1566.
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2019. Scalability strategies for automated reaction mechanism generation. Computers & Chemical Engineering. 131:106578.
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2019. Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry. The Journal of Physical Chemistry A. 123:2142-2152.
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2019. Studies of Low and High Temperature Oxidation of N-pentane with Nitric Oxide and Nitrogen Dioxide Additions in a Jet Stirred Reactor. Joint Meeting of the US Sections of the Combustion Institute.
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2019. Thermochemistry and Group Additivity Values for Fused Two-Ring Species and Radicals. The Journal of Physical Chemistry A. 123:3418-3428.
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2019. Thermochemistry and Kinetics of Intermolecular Addition of Radicals to Toluene and Alkylaromatics. The Journal of Physical Chemistry A. 123:3176-3184.
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2019. Automated Reaction Mechanism Generation Including Heteroatoms: Nitrogen. International Journal of Chemical Kinetics. 50:223-258.
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2018. Chemistry of Alkylaromatics Reconsidered. Energy & Fuels. 32:5489-5500.
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2018. A combined photoionization time-of-flight mass spectrometry and laser absorption spectrometry flash photolysis apparatus for simultaneous determination of reaction rates and product branching. Review of Scientific Instruments. 89(7)
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2018. Detailed experimental and modeling study of cyclopentadiene pyrolysis in the presence of ethene. Energy & Fuels. 32:3290-3934.
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2018. Ember: an open-source transient solver for 1-d reacting flow using large kinetic models, applied to strained extinction. Combustion & Flame.
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2018. An experimental and modeling study of vacuum residue upgrading in supercritical water. AIChE Journal. 64:1732-1743.
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2018. An Extended Group Additivity Method for Polycyclic Thermochemistry Estimation. International Journal of Chemical Kinetics. 50:294-303.
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2018. Incorporating Adoption, Income Inequality, and Multiple Uncertainties into Projections of Chinese Private Car Sales & Stock. Transportation Research Record.
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2018. Machine Learning in Computer-Aided Synthesis Planning. Accounts of Chemical Research.
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2018. Modeling Study of High Temperature Pyrolysis of Natural Gas. Industrial & Engineering Chemistry Research. 57(22):7420.
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2018. Modeling Study of the anti-knock tendency of substituted phenols as additives: An application of the Reaction Mechanism Generator (RMG)�,. Physical Chemistry Chemical Physics.
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2018. Perspective on Mechanism Development and Structure-Activity Relationships for Gas-phase Atmospheric Chemistry. International Journal of Chemical Kinetics. 50:435-469.
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2018. Phenyl Radical + Propene: A Prototypical Reaction Surface for Aromatic-Catalyzed 1-Hydrogen-Migration and Subsequent Resonance-Stabilized Radical Formation. Physical Chemistry Chemical Physics. 20(19):13214.
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2018. Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination. Combustion & Flame. 187:247-256.
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2018. SCScore: Synthetic Complexity Learned from a Reaction Corpus. Journal of Chemical Information and Modeling.
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