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Kinetic Modeling of API Oxidation: 1. The AIBN/H2O/CH3OH Radical "Soup"

Alon Grinberg Dana, Haoyang Wu, Duminda Ranasinghe, Frank C. Pickard IV, Geoffrey P. F. Wood, Todd Zelesky, Gregory W. Sluggett, Jason Mustakis, William H. Green

Version 1 posted 05 April 2021

684

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Theoretical and Computational Chemistry

Working Paper

Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

Mengjie Liu, Alon Grinberg Dana, Matthew Johnson, Mark Goldman, Agnes Jocher, A. Mark Payne, Colin Grambow, Kehang Han, Nathan Wa-Wai Yee, Emily Mazeau, Katrin Blondal, Richard West, Franklin Goldsmith, William H. Green

Version 1 posted 29 December 2020

1,634

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Theoretical and Computational Chemistry

Working Paper

Deep Learning of Activation Energies

Colin Grambow, Lagnajit Pattanaik, William H. Green

Version 1 posted 14 February 2020

684

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Physical Chemistry

Working Paper

Pressure-Dependent Kinetics of Peroxy Radicals Formed in Isobutanol Combustion

Mark Goldman, Jesse Kroll, William H. Green

Version 1 posted 29 May 2020

442

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Catalysis

Working Paper

Engineering a Cytidine Aminotransferase for Biocatalytic Production of the Antiviral Molnupiravir

Ashleigh Burke, William Birmingham, Ying Zhuo, Bruna Zuculoto da Costa, Rebecca Crawshaw, Thomas Thorpe, Ian Rowles, James Finnigan, Simon J. Charnock, Sarah Lovelock, Nicholas Turner, Anthony Green, Carl Young

Version 3 posted 21 October 2021

3,059

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Reactants, Products, and Transition States of Elementary Chemical Reactions Based on Quantum Chemistry

Colin Grambow, Lagnajit Pattanaik, William H. Green

Version 2 posted 01 April 2020

1,369

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1

Citations

Theoretical and Computational Chemistry

Working Paper

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W. Coley, Christoph Flamm, William H. Green

Version 2 posted 23 September 2021

507

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Theoretical and Computational Chemistry

Working Paper

A Graph-Convolutional Neural Network Model for the Prediction of Chemical Reactivity

Connor W. Coley, Wengong Jin, Luke Rogers, Timothy F. Jamison, Tommi S Jaakkola, William H. Green, Regina Barzilay, Klavs F. Jensen

Version 1 posted 04 October 2018

1,585

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Theoretical and Computational Chemistry

Working Paper

Solvation free energies of anions: from new reference data to predictive models

Thomas Nevolianis, Jonathan Zheng, Simon Müller, Matthias Baumann, Sofja Tshepelevitsh, Ivari Kaljurand, Ivo Leito, Irina Smirnova, William Green, Kai Leonhard

Version 2 posted 14 February 2025

401

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Theoretical and Computational Chemistry

Working Paper

Widespread misinterpretation of pKa terminology for zwitterionic compounds and its consequences

Jonathan Zheng, Ivo Leito, William Green

Version 3 posted 10 October 2024

1,229

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49 results in William Green in Authors: William Green

Kinetic Modeling of API Oxidation: 1. The AIBN/H2O/CH3OH Radical "Soup"

Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

Deep Learning of Activation Energies

Pressure-Dependent Kinetics of Peroxy Radicals Formed in Isobutanol Combustion

Engineering a Cytidine Aminotransferase for Biocatalytic Production of the Antiviral Molnupiravir

Reactants, Products, and Transition States of Elementary Chemical Reactions Based on Quantum Chemistry

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

A Graph-Convolutional Neural Network Model for the Prediction of Chemical Reactivity

Solvation free energies of anions: from new reference data to predictive models

Widespread misinterpretation of pKa terminology for zwitterionic compounds and its consequences

49 results in Authors: William Green