Publications

Found 324 results
2017
Dana AGrinberg, Gudiyella S, Green WH, Shanbhogue SJ, Michaels D, Chakroun NW, Ghoniem AF.  2017.  Automated Generation of Chemical Mechanisms for Predicting Extinction Strain Rates with Applications in Flame Stabilization and Combustion Instabilities. 55th AIAA Aerospace Sciences Meeting.
Wagner AL, Yelvington PE, Cai J, Green WH.  2017.  Combustion of Synthetic Jet Fuel: Chemical Kinetic Modeling and Uncertainty Analysis. Journal of Propulsion and Power. 33:350-359.
Shetty M, Buesser B, Roman-Leshkov Y, Green WH.  2017.  Computational investigation of hydrodeoxygenation (HDO) of acetone to propylene on ?-MoO3 (010) surface Journal of Physical Chemistry C. 121:17848-17855.
Coley CW, Rogers L, Green WH, Jensen KF.  2017.  Computer-Assisted Retrosynthesis Based on Molecular Similarity. ACS Central Science. 3:1237.
Coley CW, Barzilay R, Green WH, Jaakkola TS, Jensen KF.  2017.  Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction. Journal of Chemical Information & Modeling. 57:1757-1772.
Bdard A-C, Longstreet AR, Britton J, Wang Y, Moriguchi H, Hicklin RW, Green WH, Jamison TF.  2017.  Minimizing E-factor in the continuous-flow synthesis of diazepam and atropine. Bioorganic and Medicinal Chemistry. 25:6233-6241.
Han K, Green WH, West RH.  2017.  On-the-Fly Pruning for Rate-Based Reaction Mechanism Generation. Computers and Chemical Engineering. 100:1-8.
Coley CW, Barzilay R, Jaakkola TS, Green WH, Jensen KF.  2017.  Prediction of organic reaction outcomes using machine learning. ACS Central Science. 3:434-443.
Wang H, D. Blaylock W, Dam AH, Liland SE, Rout KR, Zhu Y-A, Green WH, Holmen A, Chen D.  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.
Shetty M, Murugappan K, Green WH, Roman-Leshkov Y.  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.
2016
Class CA, Liu M, Vandeputte AG, Green WH.  2016.  Automatic Mechanism Generation for Pyrolysis of Di-tert-Butyl Sulfide. Physical Chemistry Chemical Physics. 18:21651.
Dames EE, Rosen AS, Weber BW, Gao CW, Sung C-J, Green WH.  2016.  A detailed combined experimental and theoretical study on dimethyl ether / propane blended oxidation. Combustion & Flame. 168:310-330.
Dames EE, Green WH.  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.
Lim EG, Dames EE, Acocella AJ, Needham TR, Arce A, Cohn D, Bromberg L, Cheng WK, Green WH.  2016.  The Engine Reformer: Syngas Production in an Engine for Compact Gas-to-Liquids Synthesis. Canadian Journal of Chemical Engineering. 94:623-635.
Carr AG, Shi X, Domene C, Leung AK, Green WH.  2016.  Methanol Formation from the Treatment of Glycerol in Supercritical Water and with Ethylsulfide. Journal of Supercritical Fluids. 117:80-88.
Trevisanut C, Jazayeri SM, Bonkane S, Neagoe C, Mohamadalizadeh A, Boffito DC, Bianchi CL, Pirola C, Frost L, Lerou J et al..  2016.  Micro-Syngas Technology options for GtL. Canadian Journal of Chemical Engineering. 94:613-622.
Gao CW, Allen JW, Green WH, West RH.  2016.  Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms. Computer Physics Communications. 203:212–225.
Elsamra RMI, Buras ZJ, Jalan A, Middaugh JE, Green WH.  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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