Found 324 results
Predicting Infrared Spectra with Message Passing Neural Networks. Journal of Chemical Information and Modeling. 61:2594–2609.. 2021.
Predicting polycyclic aromatic hydrocarbon formation with an automatically generated mechanism for acetylene pyrolysis. International Journal of Chemical Kinetics. 53:27-42.. 2021.
Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation. Journal of Chemical Information and Modeling. 61:2686–2696.. 2021.
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical Science. 12:2198-2208.. 2021.
Screening for New Pathways in Atmospheric Oxidation Chemistry with Automated Mechanism Generation. Journal of Physical Chemistry A. 125:6772–6788.. 2021.
Transfer learning for solvation free energies: From quantum chemistry to experiments. Chemical Engineering Journal. 418:129307.. 2021.
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.
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.