Publications
Found 317 results
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. Methanol Formation from the Treatment of Glycerol in Supercritical Water and with Ethylsulfide. Journal of Supercritical Fluids. 117:80-88.
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2016. Micro-Syngas Technology options for GtL. Canadian Journal of Chemical Engineering. 94:613-622.
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2016. Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms. Computer Physics Communications. 203:212–225.
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2016. Temperature and Pressure Dependent Kinetics of CH2OO + CH3COCH3 and CH2OO + CH3CHO: Direct Measurements and Theoretical Analysis. International Journal of Chemical Kinetics. 48:474-488.
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2016. Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods�. Journal of Chemical Theory & Computation. 11:4248.
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2015. Chemical Kinetics of Acetaldehyde Pyrolysis and Oxidation. 9th U.S National Combustion Meeting, paper. 114
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2015. Continuous Thermal Oxidation of Alkenes with Nitrous Oxide in a Packed Bed Reactor. Industrial & Engineering Chemistry Research. 54:4166.
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2015. Influence of Double Bond Position on the Oxidation of Decene Isomers. Proceedings of the Combustion Institute 35. :333-340.
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2015. JP-10 combustion studied with shock tube experiments and modeled with automatic reaction mechanism generation. Combustion and Flame. 162:3115–3129.
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2015. A kinetic and thermochemical database for organic sulfur and oxygen compounds. Phys. Chem. Chem. Phys.. 17:13625–13639.
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2015. Kinetic Modeling of Jet-Propellant 10 Pyrolysis. Energy & Fuels. 29:413-427.
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2015. Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene. The journal of physical chemistry. A. 119:7325–38.
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2015. Natural Gas and Cellulosic Biomass: A Clean Fuel Combination? Determining the Natural Gas Blending Wall in Biofuel Production Environmental Science & Technology. 49:8183.
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2015. Reactivity and stability investigation of supported molybdenum oxide catalysts for the hydrodeoxygenation (HDO) of m-cresol. Journal of Catalysis. 331:86-97.
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2015. Rehab MI Elsamra and William H Green, Kinetics and Products of Vinyl + 1,3-Butadienea Potential Route to Benzene. Journal of Physical Chemistry A. 119:7325.
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