Publications
Found 332 results
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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2018. Shortage of Raw Materials Could Choke Our Electric Car Future. International Association for Energy Economics.
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2018. Thermochemical Production of Hydrogen from Hydrogen Sulfide with Iodine Thermochemical Cycles. International Journal of Hydrogen Energy.
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2018. Unexpected Unimolecular Reaction Pathways of a ?-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods Journal of the American Chemical Society. 140:1035-1048.
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2018. Automated Generation of Chemical Mechanisms for Predicting Extinction Strain Rates with Applications in Flame Stabilization and Combustion Instabilities. 55th AIAA Aerospace Sciences Meeting.
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2017. Combustion of Synthetic Jet Fuel: Chemical Kinetic Modeling and Uncertainty Analysis. Journal of Propulsion and Power. 33:350-359.
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2017. Computational investigation of hydrodeoxygenation (HDO) of acetone to propylene on ?-MoO3 (010) surface Journal of Physical Chemistry C. 121:17848-17855.
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2017. Computer-Assisted Retrosynthesis Based on Molecular Similarity. ACS Central Science. 3:1237.
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2017. Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction. Journal of Chemical Information & Modeling. 57:1757-1772.
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2017. Minimizing E-factor in the continuous-flow synthesis of diazepam and atropine. Bioorganic and Medicinal Chemistry. 25:6233-6241.
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2017. On-the-Fly Pruning for Rate-Based Reaction Mechanism Generation. Computers and Chemical Engineering. 100:1-8.
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2017. Prediction of organic reaction outcomes using machine learning. ACS Central Science. 3:434-443.
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2017. Steam Methane Reforming on a Ni-based Bimetallic Catalyst: Density Functional Theory and Experimental Studies of the Catalytic Consequence of Surface Alloying of Ni with Ag.. Catalysis Science & Technology. 7:1713-1725.
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2017. Structural properties and reactivity trends of molybdenum oxide catalysts supported on zirconia for the hydrodeoxygenation of anisole. ACS Sustainable Chemistry and Engineering. 5:5293-5301.
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2017. Automatic Mechanism Generation for Pyrolysis of Di-tert-Butyl Sulfide. Physical Chemistry Chemical Physics. 18:21651.
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2016. A detailed combined experimental and theoretical study on dimethyl ether / propane blended oxidation. Combustion & Flame. 168:310-330.
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2016. The effect of alcohol and carbonyl functional groups on the competition between unimolecular decomposition and isomerization in C4 and C5 alkoxy radicals. International Journal of Chemical Kinetics. 48:544-555.
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2016. The Engine Reformer: Syngas Production in an Engine for Compact Gas-to-Liquids Synthesis. Canadian Journal of Chemical Engineering. 94:623-635.
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2016.