Found 332 results
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.
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.. 2019.
Thermochemistry and Group Additivity Values for Fused Two-Ring Species and Radicals. The Journal of Physical Chemistry A. 123:3418-3428.. 2019.
Thermochemistry and Kinetics of Intermolecular Addition of Radicals to Toluene and Alkylaromatics. The Journal of Physical Chemistry A. 123:3176-3184.. 2019.
Automated Reaction Mechanism Generation Including Heteroatoms: Nitrogen. International Journal of Chemical Kinetics. 50:223-258.. 2018.
Chemistry of Alkylaromatics Reconsidered. Energy & Fuels. 32:5489-5500.. 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). 2018.
Detailed experimental and modeling study of cyclopentadiene pyrolysis in the presence of ethene. Energy & Fuels. 32:3290-3934.. 2018.
Ember: an open-source transient solver for 1-d reacting flow using large kinetic models, applied to strained extinction. Combustion & Flame.. 2018.
An experimental and modeling study of vacuum residue upgrading in supercritical water. AIChE Journal. 64:1732-1743.. 2018.
An Extended Group Additivity Method for Polycyclic Thermochemistry Estimation. International Journal of Chemical Kinetics. 50:294-303.. 2018.