Found 317 results
Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics. Proceedings of the Combustion Institute. 37:363-371.. 2019.
Automatic Generation of Reaction Mechanisms. Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion. 45:259-294.. 2019.
C14 Polycyclic Aromatic Hydrocarbons are Formed by Acetylene Addition to Naphthyl Radicals. Joint Meeting of the US Sections of the Combustion Institute.. 2019.
Capturing aromaticity in automatic mechanism generation software. Proceedings of the Combustion Institute. 37:575-581.. 2019.
Computer-generated isotope model achieves experimental accuracy of filiation for position-specific isotope analysis. Chemical Geology. 514:1-9.. 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.. 2019.
Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment. The Journal of Physical Chemistry A. 123:2320-2324.. 2019.
Detailed kinetic model for hexyl sulfide pyrolysis and its desulfurization by supercritical water. Phys. Chem. Chem. Phys.. 21:10311-10324.. 2019.
An experimental, theoretical, and modeling study of the ignition behavior of cyclopentanone. Proceedings of the Combustion Institute. 37:657-665.. 2019.
From benzene to naphthalene: direct measurement of reactions and intermediates of phenyl radicals and acetylene. Physical Chemistry Chemical Physics. 21:22248-22258.. 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.. 2019.
A graph-convolutional neural network model for the prediction of chemical reactivity. Chem. Sci.. 10:370-377.. 2019.
H2 Generation from H2O and H2S through an Iodine Cycle. ACS Sustainable Chemistry & Engineering. 7:7369-7377.. 2019.
Insights Into Future Mobility. MIT Energy Initiative.. 2019.
Kinetic analysis and reaction mechanism for anisole conversion over zirconia-supported molybdenum oxide. Journal of Catalysis. 376:248-257.. 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.. 2019.
Learning only buys you so much: Practical limits on battery price reduction. Applied Energy. 239:218-224.. 2019.
Low Temperature Oxidation of Methylpropyl Ether. Joint Meeting of the US Sections of the Combustion Institute.. 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.. 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.. 2019.
RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application. Journal of Chemical Information and Modeling. 59:2529-2537.. 2019.
Reaction Pathways, Thermodynamics, and Kinetics of Cyclopentanone Oxidation Intermediates: A Theoretical Approach. Journal of Physical Chemistry A. 123(45):9644-9657.. 2019.
A robotic platform for flow synthesis of organic compounds informed by AI planning. Science. 365(6453):eaax1566.. 2019.
Scalability strategies for automated reaction mechanism generation. Computers & Chemical Engineering. 131:106578.. 2019.
Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry. The Journal of Physical Chemistry A. 123:2142-2152.. 2019.