Skip to main content

Computational Molecular Materials Discovery

Searching for OpenAIRE data...

Publications

Fullerene Desymmetrization as a Means to Achieve Single‐Enantiomer Electron Acceptors with Maximized Chiroptical Responsiveness

Author(s): Wenda Shi, Francesco Salerno, Matthew D. Ward, Alejandro Santana‐Bonilla, Jessica Wade, Xueyan Hou, Tong Liu, T. John S. Dennis, Alasdair J. Campbell, Kim E. Jelfs, Matthew J. Fuchter
Published in: Advanced Materials, 2020, Page(s) 2004115, ISSN 0935-9648
Publisher: United Nations Industrial Developement Organization
DOI: 10.1002/adma.202004115

Mixed hierarchical local structure in a disordered metal–organic framework

Author(s): Adam F. Sapnik, Irene Bechis, Sean M. Collins, Duncan N. Johnstone, Giorgio Divitini, Andrew J. Smith, Philip A. Chater, Matthew A. Addicoat, Timothy Johnson, David A. Keen, Kim E. Jelfs, Thomas D. Bennett
Published in: Nature Communications, 12/1, 2021, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-021-22218-9

Hydrophilic microporous membranes for selective ion separation and flow-battery energy storage

Author(s): Rui Tan, Anqi Wang, Richard Malpass-Evans, Rhodri Williams, Evan Wenbo Zhao, Tao Liu, Chunchun Ye, Xiaoqun Zhou, Barbara Primera Darwich, Zhiyu Fan, Lukas Turcani, Edward Jackson, Linjiang Chen, Samantha Y. Chong, Tao Li, Kim E. Jelfs, Andrew I. Cooper, Nigel P. Brandon, Clare P. Grey, Neil B. McKeown, Qilei Song
Published in: Nature Materials, 19/2, 2020, Page(s) 195-202, ISSN 1476-1122
Publisher: Nature Publishing Group
DOI: 10.1038/s41563-019-0536-8

Switching between Local and Global Aromaticity in a Conjugated Macrocycle for High‐Performance Organic Sodium‐Ion Battery Anodes

Author(s): Simon Eder, Dong‐Joo Yoo, Wojciech Nogala, Matthias Pletzer, Alejandro Santana Bonilla, Andrew J. P. White, Kim E. Jelfs, Martin Heeney, Jang Wook Choi, Florian Glöcklhofer
Published in: Angewandte Chemie International Edition, 59/31, 2020, Page(s) 12958-12964, ISSN 1433-7851
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202003386

Using high-throughput virtual screening to explore the optoelectronic property space of organic dyes; finding diketopyrrolopyrrole dyes for dye-sensitized water splitting and solar cells

Author(s): Isabelle Heath-Apostolopoulos, Diego Vargas-Ortiz, Liam Wilbraham, Kim E. Jelfs, Martijn A. Zwijnenburg
Published in: Sustainable Energy & Fuels, 5/3, 2021, Page(s) 704-719, ISSN 2398-4902
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0se00985g

Molecular generation targeting desired electronic properties via deep generative models

Author(s): Qi Yuan, Alejandro Santana-Bonilla, Martijn A. Zwijnenburg, Kim E. Jelfs
Published in: Nanoscale, 12/12, 2020, Page(s) 6744-6758, ISSN 2040-3364
Publisher: Royal Society of Chemistry
DOI: 10.1039/c9nr10687a

Imputation of missing gas permeability data for polymer membranes using machine learning

Author(s): Qi Yuan, Mariagiulia Longo, Aaron W. Thornton, Neil B. McKeown, Bibiana Comesaña-Gándara, Johannes C. Jansen, Kim E. Jelfs
Published in: Journal of Membrane Science, 627, 2021, Page(s) 119207, ISSN 0376-7388
Publisher: Elsevier BV
DOI: 10.1016/j.memsci.2021.119207

High‐Throughput Approaches for the Discovery of Supramolecular Organic Cages

Author(s): Rebecca L. Greenaway, Kim E. Jelfs
Published in: ChemPlusChem, 85/8, 2020, Page(s) 1813-1823, ISSN 2192-6506
Publisher: Wiley-VCH Verlag
DOI: 10.1002/cplu.202000445

Computational discovery of molecular C60 encapsulants with an evolutionary algorithm

Author(s): Marcin Miklitz, Lukas Turcani, Rebecca L. Greenaway, Kim E. Jelfs
Published in: Communications Chemistry, 3, 2020, Page(s) Article 10, ISSN 2399-3669
Publisher: Nature
DOI: 10.1038/s42004-020-0255-8

Computationally-inspired discovery of an unsymmetrical porous organic cage

Author(s): Enrico Berardo, Rebecca L. Greenaway, Lukas Turcani, Ben M. Alston, Michael J. Bennison, Marcin Miklitz, Rob Clowes, Michael E. Briggs, Andrew I. Cooper, Kim E. Jelfs
Published in: Nanoscale, 10/47, 2018, Page(s) 22381-22388, ISSN 2040-3364
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8nr06868b

From Concept to Crystals via Prediction: Multi‐Component Organic Cage Pots by Social Self‐Sorting

Author(s): Rebecca L. Greenaway, Valentina Santolini, Angeles Pulido, Marc A. Little, Ben M. Alston, Michael E. Briggs, Graeme M. Day, Andrew I. Cooper, Kim E. Jelfs
Published in: Angewandte Chemie, 131/45, 2019, Page(s) 16421-16427, ISSN 0044-8249
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/ange.201909237

Computational screening for nested organic cage complexes

Author(s): Enrico Berardo, Rebecca L. Greenaway, Marcin Miklitz, Andrew I. Cooper, Kim E. Jelfs
Published in: Molecular Systems Design & Engineering, 2019, ISSN 2058-9689
Publisher: Royal Society of Chemistry
DOI: 10.1039/c9me00085b

An evolutionary algorithm for the discovery of porous organic cages

Author(s): Enrico Berardo, Lukas Turcani, Marcin Miklitz, Kim E. Jelfs
Published in: Chemical Science, 9/45, 2018, Page(s) 8513-8527, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8sc03560a

Computational Evaluation of the Diffusion Mechanisms for C8 Aromatics in Porous Organic Cages

Author(s): Edward Jackson, Marcin Miklitz, Qilei Song, Gareth A. Tribello, Kim E. Jelfs
Published in: The Journal of Physical Chemistry C, 123/34, 2019, Page(s) 21011-21021, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.9b05953

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

Author(s): Liam Wilbraham, Enrico Berardo, Lukas Turcani, Kim E. Jelfs, Martijn A. Zwijnenburg
Published in: Journal of Chemical Information and Modeling, 58/12, 2018, Page(s) 2450-2459, ISSN 1549-9596
Publisher: American Chemical Society
DOI: 10.1021/acs.jcim.8b00256

Machine Learning for Organic Cage Property Prediction

Author(s): Lukas Turcani, Rebecca L. Greenaway, Kim E. Jelfs
Published in: Chemistry of Materials, 31/3, 2019, Page(s) 714-727, ISSN 0897-4756
Publisher: American Chemical Society
DOI: 10.1021/acs.chemmater.8b03572

Mapping binary copolymer property space with neural networks

Author(s): Liam Wilbraham, Reiner Sebastian Sprick, Kim E. Jelfs, Martijn A. Zwijnenburg
Published in: Chemical Science, 10/19, 2019, Page(s) 4973-4984, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8sc05710a

pywindow : Automated Structural Analysis of Molecular Pores

Author(s): Marcin Miklitz, Kim E. Jelfs
Published in: Journal of Chemical Information and Modeling, 58/12, 2018, Page(s) 2387-2391, ISSN 1549-9596
Publisher: American Chemical Society
DOI: 10.1021/acs.jcim.8b00490

The influence of nitrogen position on charge carrier mobility in enantiopure aza[6]helicene crystals

Author(s): Francesco Salerno, Beth Rice, Julia A. Schmidt, Matthew J. Fuchter, Jenny Nelson, Kim E. Jelfs
Published in: Physical Chemistry Chemical Physics, 21/9, 2019, Page(s) 5059-5067, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8cp07603k

Conformational control of Pd 2 L 4 assemblies with unsymmetrical ligands

Author(s): James E. M. Lewis, Andrew Tarzia, Andrew J. P. White, Kim E. Jelfs
Published in: Chemical Science, 11/3, 2020, Page(s) 677-683, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/c9sc05534g

N-Aryl–linked spirocyclic polymers for membrane separations of complex hydrocarbon mixtures

Author(s): Kirstie A. Thompson, Ronita Mathias, Daeok Kim, Jihoon Kim, Neel Rangnekar, J. R. Johnson, Scott J. Hoy, Irene Bechis, Andrew Tarzia, Kim E. Jelfs, Benjamin A. McCool, Andrew G. Livingston, Ryan P. Lively, M. G. Finn
Published in: Science, 2020, ISSN 1095-9203
Publisher: American Association for the Advancement of Science.
DOI: 10.1126/science.aba9806

Organic Cage Dumbbells

Author(s): Rebecca L. Greenaway, Valentina Santolini, Filip T. Szczypiński, Michael J. Bennison, Marc A. Little, Andrew Marsh, Kim E. Jelfs, Andrew I. Cooper
Published in: Chemistry – A European Journal, 26/17, 2020, Page(s) 3718-3722, ISSN 0947-6539
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/chem.201905623

Integrating Computational and Experimental Workflows for Accelerated Organic Materials Discovery

Author(s): Rebecca L. Greenaway, Kim E. Jelfs
Published in: Advanced Materials, 33/11, 2021, Page(s) 2004831, ISSN 0935-9648
Publisher: United Nations Industrial Developement Organization
DOI: 10.1002/adma.202004831

Can we predict materials that can be synthesised?

Author(s): Filip T. Szczypiński, Steven Bennett, Kim E. Jelfs
Published in: Chemical Science, 12/3, 2021, Page(s) 830-840, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0sc04321d

Artificial Intelligence Applied to the Prediction of Organic Materials

Author(s): Steven Bennett, Andrew Tarzia, Martijn A. Zwijnenburg, Kim E. Jelfs
Published in: Machine Learning in Chemistry: The Impact of Artificial Intelligence, 2020
Publisher: Royal Society of Chemistry