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Organic Chemistry

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Theoretical and Computational Chemistry

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Tom A. Young

5 results in Authors: Tom A. Young

Theoretical and Computational Chemistry

Reaction dynamics of Diels-Alder reactions from machine learned potentials

Tom Young, Tristan Johnston-Wood, Hanwen Zhang, Fernanda Duarte

Version 1 posted 23 June 2022

535

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Organic Chemistry

Rationalizing the “Diels-Alderase” Activity of Pd2L4 Self-Assembled Metallocages: Enabling the Efficient Prediction of Catalytic Scaffolds

Tom A. Young, Vicente Martí-Centelles, Jianzhu Wang, Paul J. Lusby, Fernanda Duarte

Version 1 posted 30 August 2019

607

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Theoretical and Computational Chemistry

autodE: Automated Calculation of Reaction Energy Profiles – Application to Organic and Organometallic Reactions

Tom Young, Joseph Silcock, Alistair Sterling, Fernanda Duarte

Version 1 posted 12 August 2020

1,085

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Organic Chemistry

cgbind: A Python Module and Web App for Automated Metallocage Construction and Host-Guest Characterization

Tom A. Young, Razvan Gheorghe, Fernanda Duarte

Version 1 posted 24 April 2020

605

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Theoretical and Computational Chemistry

A Transferable Active-Learning Strategy for Reactive Molecular Force Fields

Tom Young, Tristan Johnston-Wood, Volker Deringer, Fernanda Duarte

Version 2 posted 21 April 2021

1,162

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