Publications

Found 294 results
2020
Goldman MJacob, Ono S, Green WH.  2020.  Addition to “Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment”. Journal of Physical Chemistry A. 124:257-257.
Plehiers PP, Coley CW, Gao H, Vermeire FH, Dobbelaere MR, Stevens CV, Van Germ KM, Green WH.  2020.  Artificial Intelligence for Computer-Aided Synthesis In Flow: Analysis and Selection of Reaction Conditions. Frontiers in Chemical Engineering. 2:5.
Gao H, Coley CW, Struble TJ, Li L, Qian Y, Green WH, Jensen KF.  2020.  Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list. Reaction Chemistry & Engineering. 5:367-376.
Struble TJ, Alvarez JC, Brown SP, Chytil M, Cisar J, DesJarlais RL, Engkvist O, Frank SA, Greve DR, Griffin DJ et al..  2020.  Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis. Journal of Medicinal Chemistry. 63:8667–8682.
Grambow CA, Pattanaik L, Green WH.  2020.  Deep Learning of Activation Energies. Journal of Physical Chemistry Letters. 11:2992-2997.
Chu T-C, Buras ZJ, Eyob B, Smith MC, Liu M, Green WH.  2020.  Direct Kinetics and Product Measurement of Phenyl Radical + Ethylene. Journal of Physical Chemistry A. 124:2352-2365.
Smith MC, Liu G, Buras ZJ, Chu T-C, Yang J, Green WH.  2020.  Direct Measurement of Radical-Catalyzed C6H6 Formation from Acetylene and Validation of Theoretical Rate Coefficients for C2H3 + C2H2 and C4H5 + C2H2 Reactions. Journal of Physical Chemistry A. 124:2871-2884.
Scalia G, Grambow CA, Pernici B, Li Y-P, Green WH.  2020.  Evaluating Scalable Uncertainty Estimation Methods for Deep Learning Based Molecular Property Prediction. Journal of Chemical Information and Modeling. 60:2697-2717.
Lai L, Pang H-W, Green WH.  2020.  Formation of Two-Ring Aromatics in Hexylbenzene Pyrolysis. Energy & Fuels. 34:1365-1377.
Pattanaik L, Ingraham JB, Grambow CA, Green WH.  2020.  Generating Transition States of Isomerization Reactions with Deep Learning. Physical Chemistry Chemical Physics. 22:23618-23626.
Julien M, Goldman MJ, Liu C, Horita J, Boreham CJ, Yamada K, Green WH, Yoshida N, Gilbert A.  2020.  Intramolecular 13C isotope distributions of butane from natural gases. Chemical Geology. 541:119571.
Eyke N, Green WH, Jensen KF.  2020.  Iterative Experimental Design Based on Active Machine Learning Reduces the Experimental Burden Associated with Reaction Screening. Reaction Chemistry & Engineering. 5:1963-1972.
Liu M, Chu T‐C, Jocher A, Smith MC, Lengyel I, Green WH.  2020.  Predicting polycyclic aromatic hydrocarbon formation with an automatically generated mechanism for acetylene pyrolysis. International Journal of Chemical Kinetics.
Goldman MJacob, Yee NW, Kroll JH, Green WH.  2020.  Pressure-Dependent Kinetics of Peroxy Radicals Formed in Isobutanol Combustion. Physical Chemistry Chemical Physics. 22:19802-19815.
Grambow CA, Pattanaik L, Green WH.  2020.  Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry. Scientific Data. 7:137.
Hsieh I-YLisa, Nunes A, Pan MSam, Green WH.  2020.  Recharging systems and business operations to improve the economics of electrified taxi fleets. Sustainable Cities & Society. 57:102119.
Guan Y, Coley CW, Wu H, Ranasinghe D, Heid E, Struble TJ, Pattanaik L, Green WH, Jensen KF.  2020.  Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors.
Dong X, Ninnemann E, Ranasinghe DS, Laich A, Greene R, Vasu SS, Green WH.  2020.  Revealing the critical role of radical-involved pathways in high temperature cyclopentanone pyrolysis. Combustion & Flame. 216:280-292.
Chung Y, Gillis RJ, Green WH.  2020.  Temperature‐dependent vapor–liquid equilibria and solvation free energy estimation from minimal data. AIChE Journal. 66:e16976.
Chu T‐C, Smith MC, Yang J, Liu M, Green WH.  2020.  Theoretical study on the HACA chemistry of naphthalenyl radicals and acetylene: The formation of C12H8, C14H8, and C14H10 species. International Journal of Chemical Kinetics. 52:752-768.
Gillis RJ, Green WH.  2020.  Thermochemistry Prediction and Automatic Reaction Mechanism Generation for Oxygenated Sulfur Systems: A Case Study of Dimethyl Sulfide Oxidation. ChemSystemsChem. 2:e190005.
Hsieh I-YLisa, Pan MSam, Green WH.  2020.  Transition to electric vehicles in China: Implications for private motorization rate and battery market. Energy Policy. 144:111654.
Hsieh I-YLisa, Green WH.  2020.  Transition to Electric Vehicles in China: Implications for Total Cost of Ownership and Cost to Society. SAE International Journal of Sustainable Transportation, Energy, Environment, & Policy. 1:2.
Gao CW, Liu M, Green WH.  2020.  Uncertainty analysis of correlated parameters in automated reaction mechanism generation. International Journal of Chemical Kinetics. 52:266-282.

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