Publications

Found 262 results
2018
Vervust AJ, Djokic MR, Merchant SS, Carstensen H-H, Long AE, Marin GB, Green WH, Van Geem KM.  2018.  Detailed experimental and modeling study of cyclopentadiene pyrolysis in the presence of ethene. Energy & Fuels. 32:3290-3934.
Long AE, Speth RL, Green WH.  2018.  Ember: an open-source transient solver for 1-d reacting flow using large kinetic models, applied to strained extinction. Combustion & Flame.
Gudiyella S, Lai L, Borne IH, Tompsett GA, Timko MT, Choi K-H, Alabsi MH, Green WH.  2018.  An experimental and modeling study of vacuum residue upgrading in supercritical water. AIChE Journal. 64:1732-1743.
Han K, Jamal A, Grambow CM, Buras ZJ.  2018.  An Extended Group Additivity Method for Polycyclic Thermochemistry Estimation. International Journal of Chemical Kinetics. 50:294-303.
Hsieh I-YLisa, Kishimoto PNatsuo, Green WH.  2018.  Incorporating Adoption, Income Inequality, and Multiple Uncertainties into Projections of Chinese Private Car Sales & Stock. Transportation Research Record.
Coley CW, Green WH, Jensen KF.  2018.  Machine Learning in Computer-Aided Synthesis Planning. Accounts of Chemical Research.
Gudiyella S, Buras ZJ, Chu T-C, Lengyel I, Pannala S, Green WH.  2018.  Modeling Study of High Temperature Pyrolysis of Natural Gas. Industrial & Engineering Chemistry Research. 57(22):7420.
Zhang P, Yee NW, Filip SV, Hetrick CE, Yang B, Green WH.  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.
Vereecken L, Aumont B, Barnes I, Bozzelli JW, Gillen M.R, Mellouki A., Goldman MA, Green WH, Madronich S., Orlando J.J et al..  2018.  Perspective on Mechanism Development and Structure-Activity Relationships for Gas-phase Atmospheric Chemistry. International Journal of Chemical Kinetics. 50:435-469.
Buras ZJ, Chu T-C, Jamal A, Yee NW, Middaugh JE, H. William G.  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.
Long AE, Merchant SS, Vandeputte AG, Carstensen H-H, Vervust AJ, Marin GB, Van Geem KM, Green WH.  2018.  Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination. Combustion & Flame. 187:247-256.
Coley CW, Rogers L, Green WH, Jensen KF.  2018.  SCScore: Synthetic Complexity Learned from a Reaction Corpus. Journal of Chemical Information and Modeling.
Hsieh I-YLisa, Green WH.  2018.  Shortage of Raw Materials Could Choke Our Electric Car Future. International Association for Energy Economics.
Gillis RJ, Al-Ali K, Green WH.  2018.  Thermochemical Production of Hydrogen from Hydrogen Sulfide with Iodine Thermochemical Cycles. International Journal of Hydrogen Energy.
Grambow CM, Jamal A, Li Y-P, Green WH, Zador J, Suleimanov YV.  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.
2017
Dana AGrinberg, Gudiyella S, Green WH, Shanbhogue SJ, Michaels D, Chakroun NW, Ghoniem A.  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.

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