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Organic Chemistry

Working Paper

Rationalizing the diverse reactivity of [1.1.1]propellane through sigma-pi-delocalization

Alistair Sterling, Alexander Durr, Russell C. Smith, Edward Anderson, Fernanda Duarte

Version 2 posted 07 February 2020

1,549

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Catalysis

Working Paper

Stereospecific 1,3-H Transfer of Indenols Proceeds via Persistent Ion-Pairs Anchored By NH···Pi Interactions

David Ascough, Fernanda Duarte, Robert Paton

Version 1 posted 07 September 2018

703

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Catalysis

Working Paper

Reverse Polarity Reductive Functionalization of Tertiary Amides via a Dual Iridium Catalyzed Hydrosilylation & SET Strategy

Tatiana Rogova, Pablo Gabriel, Stamatia Zavitsanou, Jamie Leitch, Fernanda Duarte, Darren J. Dixon

Version 1 posted 16 July 2020

1,142

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Theoretical and Computational Chemistry

Working Paper

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

1,321

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Organic Chemistry

Working Paper

Visible Light Promoted Functionalisation of Carbon-Carbon Sigma Bonds

Jeremy Nugent, Carlos Arroniz, Bethany Shire, Alistair J. Sterling, Helena D. Pickford, Marie L. J. Wong, Steven J. Mansfield, Dimitri F. J. Caputo, Benjamin Owen, James J. Mousseau, Fernanda Duarte, Edward Anderson

Version 1 posted 08 April 2019

1,939

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Organic Chemistry

Working Paper

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

718

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Catalysis

Working Paper

Dearomative Photocatalytic Construction of Bridged 1,3-Diazepanes

Jamie Leitch, Tatiana Rogova, Fernanda Duarte, Darren J. Dixon

Version 1 posted 20 November 2019

1,208

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1

Citations

Organic Chemistry

Working Paper

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

696

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Organic Chemistry

Working Paper

Taming non-classical carbocations to control small ring reactivity

Ryan McNamee, Nils Frank, Kirsten Christensen, Fernanda Duarte, Edward Anderson

Version 1 posted 14 February 2023

1,305

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Active learning meets metadynamics: Automated workflow for reactive machine learning potentials

Valdas Vitartas, Hanwen Zhang, Veronika Juraskova, Tristan Johnston-Wood, Fernanda Duarte

Version 2 posted 21 March 2025

1,197

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30 results in Fernanda Duarte in Authors: Fernanda Duarte

Rationalizing the diverse reactivity of [1.1.1]propellane through sigma-pi-delocalization

Stereospecific 1,3-H Transfer of Indenols Proceeds via Persistent Ion-Pairs Anchored By NH···Pi Interactions

Reverse Polarity Reductive Functionalization of Tertiary Amides via a Dual Iridium Catalyzed Hydrosilylation & SET Strategy

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

Visible Light Promoted Functionalisation of Carbon-Carbon Sigma Bonds

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

Dearomative Photocatalytic Construction of Bridged 1,3-Diazepanes

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

Taming non-classical carbocations to control small ring reactivity

Active learning meets metadynamics: Automated workflow for reactive machine learning potentials

30 results in Authors: Fernanda Duarte