Found 9 results
Filters: Author is Colin A. Grambow [Clear All Filters]
Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation. Journal of Chemical Information and Modeling. 61:2686–2696.. 2021.
Deep Learning of Activation Energies. Journal of Physical Chemistry Letters. 11:2992-2997.. 2020.
Evaluating Scalable Uncertainty Estimation Methods for Deep Learning Based Molecular Property Prediction. Journal of Chemical Information and Modeling. 60:2697-2717.. 2020.
Generating Transition States of Isomerization Reactions with Deep Learning. Physical Chemistry Chemical Physics. 22:23618-23626.. 2020.
Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach. Journal of Physical Chemistry A. 123:5826-5835.. 2019.
Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry. The Journal of Physical Chemistry A. 123:2142-2152.. 2019.
An Extended Group Additivity Method for Polycyclic Thermochemistry Estimation. International Journal of Chemical Kinetics. 50:294-303.. 2018.
Unexpected Unimolecular Reaction Pathways of a ?-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods Journal of the American Chemical Society. 140:1035-1048.. 2018.