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Catalysis

Working Paper

A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

Liam Wilbraham, Enrico Berardo, Lukas Turcani, Kim Jelfs, Martijn Zwijnenburg

Version 2 posted 18 June 2018

779

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Theoretical and Computational Chemistry

Working Paper

Molecular Generation Targeting Desired Electronic Properties via Deep Generative Models

Qi Yuan, Alejandro Santana-Bonilla, Martijn Zwijnenburg, Kim Jelfs

Version 2 posted 23 December 2019

1,061

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Theoretical and Computational Chemistry

Working Paper

STK: A Python Toolkit for Supramolecular Assembly

Lukas Turcani, Enrico Berardo, Kim Jelfs

Version 1 posted 12 April 2018

1,473

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1

Citations

Materials Chemistry

Working Paper

Materials Precursor Score: Modelling Chemists' Intuition for the Synthetic Accessibility of Porous Organic Cage Precursors

Steven Bennett, Filip Szczypiński, Lukas Turcani, Michael Briggs, Rebecca L. Greenaway, Kim Jelfs

Version 2 posted 09 July 2021

548

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Materials Science

Working Paper

An Evolutionary Algorithm for the Discovery of Porous Organic Cages

Enrico Berardo, Lukas Turcani, Marcin Miklitz, Kim Jelfs

Version 1 posted 10 August 2018

637

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Theoretical and Computational Chemistry

Working Paper

pywindow: Automated Structural Analysis of Molecular Pores

Marcin Miklitz, Kim Jelfs

Version 1 posted 23 July 2018

760

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Using High-Throughput Virtual Screening to Explore the Optoelectronic Property Space of Organic Dyes; Finding Diketopyrrolopyrrole Dyes for Dye-Sensitized Watersplitting and Solar Cells

Isabelle Heath-Apostolopoulos, Diego Vargas-Ortiz, Liam Wilbraham, Kim Jelfs, Martijn Zwijnenburg

Version 2 posted 01 July 2020

607

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Theoretical and Computational Chemistry

Working Paper

Mapping Binary Copolymer Property Space with Neural Networks

Liam Wilbraham, Seb Sprick, Kim Jelfs, Martijn Zwijnenburg

Version 2 posted 12 March 2019

1,116

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Organic Chemistry

Working Paper

Computationally-Inspired Discovery of an Unsymmetrical Porous Organic Cage

Enrico Berardo, Rebecca L. Greenaway, Lukas Turcani, Ben M. Alston, Michael J. Bennison, Marcin Miklitz, Rob Clowes, Micheal E. Briggs, Andrew I. Cooper, Kim Jelfs

Version 1 posted 26 July 2018

814

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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

996

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Refine Search

36 results in Kim Jelfs in Authors: Kim Jelfs

A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

Molecular Generation Targeting Desired Electronic Properties via Deep Generative Models

STK: A Python Toolkit for Supramolecular Assembly

Materials Precursor Score: Modelling Chemists' Intuition for the Synthetic Accessibility of Porous Organic Cage Precursors

An Evolutionary Algorithm for the Discovery of Porous Organic Cages

pywindow: Automated Structural Analysis of Molecular Pores

Using High-Throughput Virtual Screening to Explore the Optoelectronic Property Space of Organic Dyes; Finding Diketopyrrolopyrrole Dyes for Dye-Sensitized Watersplitting and Solar Cells

Mapping Binary Copolymer Property Space with Neural Networks

Computationally-Inspired Discovery of an Unsymmetrical Porous Organic Cage

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

36 results in Authors: Kim Jelfs