publications

2022

1. Heterometathesis of diphosphanes with dichalcogenides

   Callum Branfoot, Paul G. Pringle, Natalie E. Pridmore, Tom A. Young, and Duncan F. Wass

   Dalton Transactions 2022
2. Reaction dynamics of Diels–Alder reactions from machine learned potentials

   Tom A. Young, Tristan Johnston-Wood, Hanwen Zhang, and Fernanda Duarte

   Physical Chemistry Chemical Physics 2022
3. Computational Modeling of Supramolecular Metallo-organic Cages–Challenges and Opportunities

   Tomasz K. Piskorz, Vicente Martı́-Centelles, Tom A. Young, Paul J. Lusby, and Fernanda Duarte

   ACS Catalysis May 2022

2021

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

   Tom A. Young, Joseph J. Silcock, Alistair J. Sterling, and Fernanda Duarte

   Angewandte Chemie International Edition May 2021
2. A transferable active-learning strategy for reactive molecular force fields

   Tom A. Young, Tristan Johnston-Wood, Volker L. Deringer, and Fernanda Duarte

   Chemical Science May 2021
3. Radical-initiated P, P-metathesis reactions of diphosphanes: evidence from experimental and computational studies

   Callum Branfoot, Tom A. Young, Duncan F. Wass, and Paul G. Pringle

   Dalton Transactions May 2021
4. Methods towards computational catalyst design

   T Young

   May 2021

2020

1. Carbonylative C–C Bond Activation of Aminocyclopropanes Using a Temporary Directing Group Strategy

   Gang-Wei Wang, Olga O. Sokolova, Tom A. Young, Ektor M. S. Christodoulou, Craig P. Butts, and John F. Bower

   Journal of the American Chemical Society May 2020
2. cgbind: A Python Module and Web App for Automated Metallocage Construction and Host–Guest Characterization

   Tom A. Young, Razvan Gheorghe, and Fernanda Duarte

   Journal of Chemical Information and Modeling Jun 2020
3. Rhodacyclopentanones as Linchpins for the Atom Economical Assembly of Diverse Polyheterocycles

   Gang-Wei Wang, Olivia Boyd, Tom A. Young, Sophie M. Bertrand, and John F. Bower

   Journal of the American Chemical Society Jan 2020
4. Synergistic Noncovalent Catalysis Facilitates Base-Free Michael Addition

   Jianzhu Wang, Tom A. Young, Fernanda Duarte, and Paul J. Lusby

   Journal of the American Chemical Society Sep 2020
5. Host–Guest-Induced Electron Transfer Triggers Radical-Cation Catalysis

   Rebecca L. Spicer, Athanasios D. Stergiou, Tom A. Young, Fernanda Duarte, Mark D. Symes, and Paul J. Lusby

   Journal of the American Chemical Society Jan 2020

2019

1. Rationalizing the Activity of an “Artificial Diels-Alderase”: Establishing Efficient and Accurate Protocols for Calculating Supramolecular Catalysis

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

   Journal of the American Chemical Society Jan 2019
2. Computational and theoretical approaches for mechanistic understanding: general discussion

   Matthias Bauer, Jamie Cadge, David Davies, Derek J. Durand, Odile Eisenstein, Daniel Ess, Natalie Fey, Simone Gallarati, Mike George, Alexander Hamilton, and 20 more authors

   Faraday Discussions Jan 2019
3. Mechanistic insight into organic and industrial transformations: general discussion

   Yutaka Aoki, Matthias Bauer, Thomas Braun, Jamie A. Cadge, George E. Clarke, Derek J. Durand, Odile Eisenstein, Simone Gallarati, Megan Greaves, Jeremy Harvey, and 29 more authors

   Faraday Discussions Jan 2019
4. Catalytic Asymmetric Synthesis of Cyclohexanes by Hydrogen Borrowing Annulations

   Roly J. Armstrong, Wasim M. Akhtar, Tom A. Young, Fernanda Duarte, and Timothy J. Donohoe

   Angewandte Chemie International Edition Sep 2019

2018

1. Inorganic Triphenylphosphine

   Adam D. Gorman, Jonathan A. Bailey, Natalie Fey, Tom A. Young, Hazel A. Sparkes, and Paul G. Pringle

   Angewandte Chemie International Edition Nov 2018
2. Stereospecific Alkene Aziridination Using a Bifunctional Amino-Reagent: An Aza-Prilezhaev Reaction

   Joshua J. Farndon, Tom A. Young, and John F. Bower

   Journal of the American Chemical Society Dec 2018

2017

1. Insights into the mechanistic basis of Plasmid-mediated colistin resistance from crystal structures of the catalytic domain of MCR-1

   Philip Hinchliffe, Qiu E Yang, Edward Portal, Tom Young, Hui Li, Catherine L Tooke, Maria J Carvalho, Neil G Paterson, Jürgen Brem, Pannika R Niumsup, and 11 more authors

   Sci. Rep. Apr 2017
2. A Simple and Broadly Applicable C-N Bond Forming Dearomatization Protocol Enabled by Bifunctional Amino Reagents

   Xiaofeng Ma, Joshua J. Farndon, Tom A. Young, Natalie Fey, and John F. Bower

   Angewandte Chemie Oct 2017