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Materials Chemistry

Working Paper

Explainable Graph Neural Networks for Organic Cages

Qi Yuan, Filip Szczypiński, Kim Jelfs

Version 1 posted 18 November 2021

440

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Materials Science

Working Paper

Computational Screening of Organic Semiconductors: Exploring Side-Group Functionalisation and Assembly to Optimise Charge Transport in Chiral Molecules

Julia A. Schmidt, Joseph A. Weatherby, Isaac Sugden, Alejandro Santana-Bonilla, Francesco Salerno, Matthew Fuchter, Erin Johnson, Jenny Nelson, Kim Jelfs

Version 2 posted 25 March 2021

1,108

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Materials Chemistry

Working Paper

Solution Processable Polytriazoles from Spirocyclic Monomers for Membrane-based Hydrocarbon Separations

Nicholas Bruno, Ronita Mathias, Guanghui Zhu, Yun-Ho Ahn, Neel Rangnekar, J.R. Johnson, Scott Hoy, Irene Bechis, Andrew Tarzia, Kim Jelfs, Benjamin McCool, Ryan Lively, MG Finn

Version 1 posted 19 April 2022

774

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1

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Materials Chemistry

Working Paper

The effect of [n]-helicene length on crystal packing

Julia Schmidt, Emma Wolpert, Grace Sparrow, Erin Johnson, Kim Jelfs

Version 1 posted 11 August 2023

206

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Organic Chemistry

Working Paper

Competitive Aminal Formation during the Synthesis of a Highly Soluble, Isopropyl-Decorated Imine Porous Organic Cage

Rachel Kearsey, Andrew Tarzia, Marc Little, Michael Brand, Rob Clowes, Kim Jelfs, Andrew Cooper, Rebecca Greenaway

Version 1 posted 05 January 2023

307

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Organic Chemistry

Working Paper

Selective Recognition of Quaternary Ammonium Cations

Callum Begg, Mark Walsh, Joseph Phelps, Emma Wolpert, Emanuella Fiandra, Emma Winful, Abby Haworth, Dmitry Yufit, Karen Johnston, Clare Mahon, Kim Jelfs, Matthew Kitching

Version 1 posted 06 November 2023

714

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Theoretical and Computational Chemistry

Working Paper

Deep Generative Design of Porous Organic Cages via a Variational Autoencoder

Jiajun Zhou, Austin Mroz, Kim Jelfs

Version 1 posted 17 August 2023

270

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Chemical Engineering and Industrial Chemistry

Working Paper

Discrete and mixed-variable experimental design with surrogate-based approach

Mengjia Zhu, Austin Mroz, Lingfeng Gui, Kim Jelfs, Alberto Bemporad, Ehecatl Antonio del Río Chanona, Ye Seol Lee

Version 2 posted 03 October 2024

438

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Theoretical and Computational Chemistry

Working Paper

Streamlining the Automated Discovery of Porous Organic Cages

Annabel Basford, Steven Bennett, Muye Xiao, Lukas Turcani, Jasmine Allen, Kim Jelfs, Rebecca Greenaway

Version 1 posted 16 November 2023

493

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Theoretical and Computational Chemistry

Working Paper

Systematic exploration of accessible topologies of cage molecules via minimalistic models

Andrew Tarzia, Emma H. Wolpert, Kim E. Jelfs, Giovanni M. Pavan

Version 1 posted 01 August 2023

366

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1

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42 results in Kim Jelfs in Authors: Kim Jelfs

Explainable Graph Neural Networks for Organic Cages

Computational Screening of Organic Semiconductors: Exploring Side-Group Functionalisation and Assembly to Optimise Charge Transport in Chiral Molecules

Solution Processable Polytriazoles from Spirocyclic Monomers for Membrane-based Hydrocarbon Separations

The effect of [n]-helicene length on crystal packing

Competitive Aminal Formation during the Synthesis of a Highly Soluble, Isopropyl-Decorated Imine Porous Organic Cage

Selective Recognition of Quaternary Ammonium Cations

Deep Generative Design of Porous Organic Cages via a Variational Autoencoder

Discrete and mixed-variable experimental design with surrogate-based approach

Streamlining the Automated Discovery of Porous Organic Cages

Systematic exploration of accessible topologies of cage molecules via minimalistic models

42 results in Authors: Kim Jelfs