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20212021
Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation
Journal of Chemical Information and Modeling612686–2696 -
20212021
Learning to Optimize Molecular Geometries Using Reinforcement Learning
Journal of Chemical Theory and Computation17818-825 -
2021
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20212021
Oxidation and pyrolysis of methyl propyl ether
International Journal of Chemical Kinetics53915-938 -
20212021
Predicting Infrared Spectra with Message Passing Neural Networks
Journal of Chemical Information and Modeling612594–2609 -
20212021
EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates
Journal of Chemical Information and Modeling614949–4961 -
20212021
C14H10 Polycyclic Aromatic Hydrocarbons Formation by Acetylene Addition to Naphthalenyl Radicals Observed
Physical Chemistry Chemical Physics2314325-14339 -
20212021
GEOMOL: Torsional Geometric Generation of Molecular 3D Conformer Ensembles
Advances in Neural Information Processing Systems34 -
20212021
Screening for New Pathways in Atmospheric Oxidation Chemistry with Automated Mechanism Generation
Journal of Physical Chemistry A1256772–6788 -
20212021
Machine learning of reaction properties via learned representations of the condensed graph of reaction
Journal of Chemical Information and Modeling(Special Issue: From Reaction Informatics to Chemical Space) -
20212021
Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy
Journal of Chemical Information and Modeling62433-446 -
2021
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20212021
On the influence of template size, canonicalization and exclusivity for retrosynthesis and reaction prediction applications
Journal of Chemical Information and Modeling6216–26 -
20212021
Chemistry of Simple Organic Peroxy Radicals under Atmospheric through Combustion Conditions: Role of Temperature, Pressure, and NOx Level
The Journal of Physical Chemistry A12510303–10314 -
20202020
Addition to “Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment”
Journal of Physical Chemistry A124257-257 -
2020
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2020
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20202020
Uncertainty analysis of correlated parameters in automated reaction mechanism generation
International Journal of Chemical Kinetics52266-282 -
2020
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20202020
Recharging systems and business operations to improve the economics of electrified taxi fleets
Sustainable Cities & Society57102119 -
2020
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20202020
Direct Kinetics and Product Measurement of Phenyl Radical + Ethylene
Journal of Physical Chemistry A1242352-2365 -
2020
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20202020
Evaluating Scalable Uncertainty Estimation Methods for Deep Learning Based Molecular Property Prediction
Journal of Chemical Information and Modeling602697-2717 -
2020
Fundamental and Applied Chemical Kinetics