Found 332 results
Incorporating Adoption, Income Inequality, and Multiple Uncertainties into Projections of Chinese Private Car Sales & Stock. Transportation Research Record.. 2018.
Machine Learning in Computer-Aided Synthesis Planning. Accounts of Chemical Research.. 2018.
Modeling Study of High Temperature Pyrolysis of Natural Gas. Industrial & Engineering Chemistry Research. 57(22):7420.. 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.. 2018.
Perspective on Mechanism Development and Structure-Activity Relationships for Gas-phase Atmospheric Chemistry. International Journal of Chemical Kinetics. 50:435-469.. 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.. 2018.
Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination. Combustion & Flame. 187:247-256.. 2018.
SCScore: Synthetic Complexity Learned from a Reaction Corpus. Journal of Chemical Information and Modeling.. 2018.
Shortage of Raw Materials Could Choke Our Electric Car Future. International Association for Energy Economics.. 2018.
Thermochemical Production of Hydrogen from Hydrogen Sulfide with Iodine Thermochemical Cycles. International Journal of Hydrogen Energy.. 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.. 2018.
Automated Generation of Chemical Mechanisms for Predicting Extinction Strain Rates with Applications in Flame Stabilization and Combustion Instabilities. 55th AIAA Aerospace Sciences Meeting.. 2017.
Combustion of Synthetic Jet Fuel: Chemical Kinetic Modeling and Uncertainty Analysis. Journal of Propulsion and Power. 33:350-359.. 2017.
Computational investigation of hydrodeoxygenation (HDO) of acetone to propylene on ?-MoO3 (010) surface Journal of Physical Chemistry C. 121:17848-17855.. 2017.
Computer-Assisted Retrosynthesis Based on Molecular Similarity. ACS Central Science. 3:1237.. 2017.
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.