Publications

Found 317 results
2019
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.
Goldman MJacob, Vandewiele NM, Ono S, Green WH.  2019.  Computer-generated isotope model achieves experimental accuracy of filiation for position-specific isotope analysis. Chemical Geology. 514:1-9.
Shetty M, Zanchet D, Green WH, Roman-Leshkov Y.  2019.  Cooperative Co0/CoII Sites Stabilized by a Perovskite Matrix Enable Selective C−O and C−C bond Hydrogenolysis of Oxygenated Arenes. ChemSusChem. 12:2171-2175.
Goldman MJacob, Ono S, Green WH.  2019.  Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment. The Journal of Physical Chemistry A. 123:2320-2324.
Class CA, Vasiliou AGK, Kida Y, Timko MT, Green WH.  2019.  Detailed kinetic model for hexyl sulfide pyrolysis and its desulfurization by supercritical water. Phys. Chem. Chem. Phys.. 21:10311-10324.
Zhang K, Lokachari N, Ninnemann E, Khanniche S, Green WH, Curran HJ, Vasu SS, Pitz WJ.  2019.  An experimental, theoretical, and modeling study of the ignition behavior of cyclopentanone. Proceedings of the Combustion Institute. 37:657-665.
Chu T-C, Buras ZJ, Smith MC, Uwagwu AB, Green WH.  2019.  From benzene to naphthalene: direct measurement of reactions and intermediates of phenyl radicals and acetylene. Physical Chemistry Chemical Physics. 21:22248-22258.
Chu T-C, Smith MC, Uwagwu AB, Buras ZJ, Green WH.  2019.  From benzene to naphthalene, direct measurement of ring growth in polycyclic aromatic hydrocarbon formation. Joint Meeting of the US Sections of the Combustion Institute.
Coley CW, Jin W, Rogers L, Jamison TF, Jaakkola TS, Green WH, Barzilay R, Jensen KF.  2019.  A graph-convolutional neural network model for the prediction of chemical reactivity. Chem. Sci.. 10:370-377.
Gillis RJ, Lolur P, Green WH.  2019.  H2 Generation from H2O and H2S through an Iodine Cycle. ACS Sustainable Chemistry & Engineering. 7:7369-7377.
Green WH, Armstrong RC, Ben-Akiva M, Heywood JB, Knittel C, Paltsev S, Reimer B, Vaishnav C, Zhao J, Field RP et al..  2019.  Insights Into Future Mobility. MIT Energy Initiative.
Shetty M, Anderson E, Green WH, Roman-Leshkov Y.  2019.  Kinetic analysis and reaction mechanism for anisole conversion over zirconia-supported molybdenum oxide. Journal of Catalysis. 376:248-257.
Dana AGrinberg, Moore KB, Jasper AW, Green WH.  2019.  Large Intermediates in Hydrazine Decomposition: A Theoretical Study of the N3H5 and N4H6 Potential Energy Surfaces. The Journal of Physical Chemistry A. 123:4679-4692.
Hsieh I-YLisa, Pan MSam, Chiang Y-M, Green WH.  2019.  Learning only buys you so much: Practical limits on battery price reduction. Applied Energy. 239:218-224.
Nimlos MR, Bu L, Johnson MS, Kang D, Fioroni GM, McCormick RL, Kim S, Foust TD, S. Goldsborough S, Green WH.  2019.  Low Temperature Oxidation of Methylpropyl Ether. Joint Meeting of the US Sections of the Combustion Institute.
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.

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