Found 288 results
Addition to “Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment”. Journal of Physical Chemistry A. 124:257-257.. 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.. 2020.
Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis. Journal of Medicinal Chemistry.. 2020.
Deep Learning of Activation Energies. Journal of Physical Chemistry Letters. 11:2992-2997.. 2020.
Direct Kinetics and Product Measurement of Phenyl Radical + Ethylene. Journal of Physical Chemistry A. 124:2352-2365.. 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.. 2020.
Evaluating Scalable Uncertainty Estimation Methods for Deep Learning Based Molecular Property Prediction. Journal of Chemical Information and Modeling. 60:2697-2717.. 2020.
Formation of Two-Ring Aromatics in Hexylbenzene Pyrolysis. Energy & Fuels. 34:1365-1377.. 2020.
Intramolecular 13C isotope distributions of butane from natural gases. Chemical Geology. 541:119571.. 2020.
Iterative Experimental Design Based on Active Machine Learning Reduces the Experimental Burden Associated with Reaction Screening.. 2020.
Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry. Scientific Data. 7:137.. 2020.
Recharging systems and business operations to improve the economics of electrified taxi fleets. Sustainable Cities & Society. 57:102119.. 2020.
Revealing the critical role of radical-involved pathways in high temperature cyclopentanone pyrolysis. Combustion & Flame. 216:280-292.. 2020.
Temperature‐dependent vapor–liquid equilibria and solvation free energy estimation from minimal data. AIChE Journal. 66:e16976.. 2020.
Thermochemistry Prediction and Automatic Reaction Mechanism Generation for Oxygenated Sulfur Systems: A Case Study of Dimethyl Sulfide Oxidation. ChemSystemsChem. 2:e190005.. 2020.
Uncertainty analysis of correlated parameters in automated reaction mechanism generation. International Journal of Chemical Kinetics. 52:266-282.. 2020.
Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach. Journal of Physical Chemistry A. 123:5826-5835.. 2019.
An apparatus-independent extinction strain rate in counterflow flames. Proceedings of the Combustion Institute. 37:1979-1987.. 2019.
Automated chemical resonance generation and structure filtration for kinetic modeling. International Journal of Chemical Kinetics. 51:760-776.. 2019.
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.