Publications

Found 324 results
2019
Chu T-C, Buras ZJ, Oßwald P, Liu M, Goldman MJacob, Green WH.  2019.  Modeling of aromatics formation in fuel-rich methane oxy-combustion with an automatically generated pressure-dependent mechanism. Physical Chemistry Chemical Physics. 21:813-832.
Long AE, Speth RL, Green WH.  2019.  Numerical investigation of strained extinction at engine-relevant pressures: Pressure dependence and sensitivity to chemical and physical parameters for methane-based flames. Combustion and Flame. 202:318-333.
Coley CW, Green WH, Jensen KF.  2019.  RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application. Journal of Chemical Information and Modeling. 59:2529-2537.
Khanniche S, Green WH.  2019.  Reaction Pathways, Thermodynamics, and Kinetics of Cyclopentanone Oxidation Intermediates: A Theoretical Approach. Journal of Physical Chemistry A. 123(45):9644-9657.
Coley CW, Thomas, III DA, Lummiss JAM, Jaworski JN, Breen CP, Schultz V, Hart T, Fishman JS, Rogers L, Gao H et al..  2019.  A robotic platform for flow synthesis of organic compounds informed by AI planning. Science. 365(6453):eaax1566.
Jocher A, Vandewiele NM, Han K, Liu M, Gao CW, Gillis RJ, Green WH.  2019.  Scalability strategies for automated reaction mechanism generation. Computers & Chemical Engineering. 131:106578.
Li Y-P, Han K, Grambow CA, Green WH.  2019.  Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry. The Journal of Physical Chemistry A. 123:2142-2152.
Zhao H, Dana AGrinberg, Zhang Z, Green WH, Ju Y.  2019.  Studies of Low and High Temperature Oxidation of N-pentane with Nitric Oxide and Nitrogen Dioxide Additions in a Jet Stirred Reactor. Joint Meeting of the US Sections of the Combustion Institute.
Lai L, Khanniche S, Green WH.  2019.  Thermochemistry and Group Additivity Values for Fused Two-Ring Species and Radicals. The Journal of Physical Chemistry A. 123:3418-3428.
Lai L, Green WH.  2019.  Thermochemistry and Kinetics of Intermolecular Addition of Radicals to Toluene and Alkylaromatics. The Journal of Physical Chemistry A. 123:3176-3184.
2018
Dana AGrinberg, Buesser B, Merchant SS, Green WH.  2018.  Automated Reaction Mechanism Generation Including Heteroatoms: Nitrogen. International Journal of Chemical Kinetics. 50:223-258.
Lai L, Gudiyella S, Liu M, Green WH.  2018.  Chemistry of Alkylaromatics Reconsidered. Energy & Fuels. 32:5489-5500.
Middaugh JE, Buras ZJ, Matrat M, Chu T-C, Kim Y-S, Alecu IM, Vasiliou AGK, C. Goldsmith F, Green WH.  2018.  A combined photoionization time-of-flight mass spectrometry and laser absorption spectrometry flash photolysis apparatus for simultaneous determination of reaction rates and product branching. Review of Scientific Instruments. 89(7)
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 CA, 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 MJacob, 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, Green WH.  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.

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