Search

Categories

Organic Chemistry

(2)

Theoretical and Computational Chemistry

(5)

Content Types

Working Paper

(5)

Published Date

Over 3 years

(1)

Last 3 years

(4)

Last 12 months

(1)

Keywords

Authors

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

490

Downloads

Theoretical and Computational Chemistry

A Transferable Active-Learning Strategy for Reactive Molecular Force Fields

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

1,074

Downloads

Organic Chemistry

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

Tom A. Young, Razvan Gheorghe, Fernanda Duarte

594

Downloads

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

557

Downloads

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

943

Downloads