Found 317 results
Artificial Intelligence for Computer-Aided Synthesis In Flow: Analysis and Selection of Reaction Conditions. Frontiers in Chemical Engineering. 2:5.. 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. 63:8667–8682.. 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.
Generating Transition States of Isomerization Reactions with Deep Learning. Physical Chemistry Chemical Physics. 22:23618-23626.. 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. Reaction Chemistry & Engineering. 5:1963-1972.. 2020.
Pressure-Dependent Kinetics of Peroxy Radicals Formed in Isobutanol Combustion. Physical Chemistry Chemical Physics. 22:19802-19815.. 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.
Theoretical study on the HACA chemistry of naphthalenyl radicals and acetylene: The formation of C12H8, C14H8, and C14H10 species. International Journal of Chemical Kinetics. 52:752-768.. 2020.
Thermochemistry Prediction and Automatic Reaction Mechanism Generation for Oxygenated Sulfur Systems: A Case Study of Dimethyl Sulfide Oxidation. ChemSystemsChem. 2:e190005.. 2020.
Transition to electric vehicles in China: Implications for private motorization rate and battery market. Energy Policy. 144:111654.. 2020.
Transition to Electric Vehicles in China: Implications for Total Cost of Ownership and Cost to Society. SAE International Journal of Sustainable Transportation, Energy, Environment, & Policy. 1:2.. 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.