Deep Learning of Activation Energies

by Grambow, Colin A., Pattanaik, Lagnajit, Green, William H.
Published 2020

Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry

by Grambow, Colin A., Pattanaik, Lagnajit, Green Jr, William H
Published 2020

Generating transition states of isomerization reactions with deep learning

by Pattanaik, Lagnajit, Ingraham, John, Grambow, Colin A., Green Jr, William H
Published 2020

Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry

by Li, Yi-Pei, Han, Kehang, Grambow, Colin A., Green Jr, William H
Published 2020

An Extended Group Additivity Method for Polycyclic Thermochemistry Estimation

by Han, Kehang, Jamal, Adeel, Grambow, Colin A., Buras, Zachary, Green Jr, William H
Published 2018

Unimolecular Reaction Pathways of a γ-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods

by Zádor, Judit, Suleimanov, Yury V., Grambow, Colin A., Jamal, Adeel, Li, Yi-Pei, Green Jr, William H
Published 2018