Fundamental and Applied Chemical Kinetics
Biblio Author: Colin A. Grambow
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20212021
Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation
Journal of Chemical Information and Modeling612686–2696 -
20202020
Generating Transition States of Isomerization Reactions with Deep Learning
Physical Chemistry Chemical Physics2223618-23626 -
2020
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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 -
20192019
Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach
Journal of Physical Chemistry A1235826-5835 -
20192019
Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry
The Journal of Physical Chemistry A1232142-2152 -
20182018
Unexpected Unimolecular Reaction Pathways of a ?-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods
Journal of the American Chemical Society1401035-1048 -
20182018
An Extended Group Additivity Method for Polycyclic Thermochemistry Estimation
International Journal of Chemical Kinetics50294-303