Found 317 results
Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction. Journal of Chemical Information & Modeling. 57:1757-1772.. 2017.
Minimizing E-factor in the continuous-flow synthesis of diazepam and atropine. Bioorganic and Medicinal Chemistry. 25:6233-6241.. 2017.
On-the-Fly Pruning for Rate-Based Reaction Mechanism Generation. Computers and Chemical Engineering. 100:1-8.. 2017.
Prediction of organic reaction outcomes using machine learning. ACS Central Science. 3:434-443.. 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.. 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.. 2017.
Automatic Mechanism Generation for Pyrolysis of Di-tert-Butyl Sulfide. Physical Chemistry Chemical Physics. 18:21651.. 2016.
A detailed combined experimental and theoretical study on dimethyl ether / propane blended oxidation. Combustion & Flame. 168:310-330.. 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.. 2016.
The Engine Reformer: Syngas Production in an Engine for Compact Gas-to-Liquids Synthesis. Canadian Journal of Chemical Engineering. 94:623-635.. 2016.
Methanol Formation from the Treatment of Glycerol in Supercritical Water and with Ethylsulfide. Journal of Supercritical Fluids. 117:80-88.. 2016.
Micro-Syngas Technology options for GtL. Canadian Journal of Chemical Engineering. 94:613-622.. 2016.
Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms. Computer Physics Communications. 203:212–225.. 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.. 2016.
Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods�. Journal of Chemical Theory & Computation. 11:4248.. 2015.
Chemical Kinetics of Acetaldehyde Pyrolysis and Oxidation. 9th U.S National Combustion Meeting, paper. 114. 2015.
Continuous Thermal Oxidation of Alkenes with Nitrous Oxide in a Packed Bed Reactor. Industrial & Engineering Chemistry Research. 54:4166.. 2015.
Influence of Double Bond Position on the Oxidation of Decene Isomers. Proceedings of the Combustion Institute 35. :333-340.. 2015.
JP-10 combustion studied with shock tube experiments and modeled with automatic reaction mechanism generation. Combustion and Flame. 162:3115–3129.. 2015.
A kinetic and thermochemical database for organic sulfur and oxygen compounds. Phys. Chem. Chem. Phys.. 17:13625–13639.. 2015.
Kinetic Modeling of Jet-Propellant 10 Pyrolysis. Energy & Fuels. 29:413-427.. 2015.
Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene. The journal of physical chemistry. A. 119:7325–38.. 2015.
Natural Gas and Cellulosic Biomass: A Clean Fuel Combination? Determining the Natural Gas Blending Wall in Biofuel Production Environmental Science & Technology. 49:8183.. 2015.
Reactivity and stability investigation of supported molybdenum oxide catalysts for the hydrodeoxygenation (HDO) of m-cresol. Journal of Catalysis. 331:86-97.. 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.. 2015.