Publications

Found 288 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.
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.
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.
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.
Goldman MJacob, Yee NW, Kroll JH, Green WH.  2020.  Pressure-Dependent Kinetics of Peroxy Radicals Formed in Isobutanol Combustion.
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.
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.
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.
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.
2019
Grambow CA, Li Y-P, Green WH.  2019.  Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach. Journal of Physical Chemistry A. 123:5826-5835.
Long AE, Burbano H, Speth RL, Movaghar A, Egolfopoulos FN, Green WH.  2019.  An apparatus-independent extinction strain rate in counterflow flames. Proceedings of the Combustion Institute. 37:1979-1987.
Dana AGrinberg, Liu M, Green WH.  2019.  Automated chemical resonance generation and structure filtration for kinetic modeling. International Journal of Chemical Kinetics. 51:760-776.
Keceli M, Elliott SN, Li Y-P, Johnson MS, Cavallotti C, Georgievsk, ii Y, Green WH, Pelucchi M, Wozniak JM, Jasper AW et al..  2019.  Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics. Proceedings of the Combustion Institute. 37:363-371.
Green WH.  2019.  Automatic Generation of Reaction Mechanisms. Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion. 45:259-294.
Smith MC, Chu T-C, Green WH.  2019.  C14 Polycyclic Aromatic Hydrocarbons are Formed by Acetylene Addition to Naphthyl Radicals. Joint Meeting of the US Sections of the Combustion Institute.
Liu M, Green WH.  2019.  Capturing aromaticity in automatic mechanism generation software. Proceedings of the Combustion Institute. 37:575-581.

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