Publications Peer reviewed articles (40) Multivariate analysis of disorder in metal–organic frameworks Author(s): Adam F. Sapnik, Irene Bechis, Alice M. Bumstead, Timothy Johnson, Philip A. Chater, David A. Keen, Kim E. Jelfs, Thomas D. Bennett Published in: Nature Communications, 2022, ISSN 2041-1723 Publisher: Nature Publishing Group DOI: 10.1038/s41467-022-29849-6 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 Organic cage inclusion crystals exhibiting guest-enhanced multiphoton harvesting Author(s): Guo-Hong Ning; Guo-Hong Ning; Peng Cui; Peng Cui; Igor V. Sazanovich; James T. Pegg; Qiang Zhu; Zhongfu Pang; Rong-Jia Wei; Michael Towrie; Kim E. Jelfs; Marc A. Little; Andrew I. Cooper Published in: Chem, 2021, ISSN 2451-9294 Publisher: Elsevier DOI: 10.1016/j.chempr.2021.09.016 Porous liquids – the future is looking emptier Author(s): Benjamin D. Egleston, Austin Mroz, Kim E. Jelfs, Rebecca L. Greenaway Published in: Chemical Science, 2022, ISSN 2041-6520 Publisher: Royal Society of Chemistry DOI: 10.1039/d2sc00087c Unlocking the computational design of metal–organic cages Author(s): Andrew Tarzia, Kim E. Jelfs Published in: Chemical Communications, 2021, ISSN 1359-7345 Publisher: Royal Society of Chemistry DOI: 10.1039/d2cc00532h 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 Into the Unknown: How Computation Can Help Explore Uncharted Material Space Author(s): Austin M. Mroz; Victor Posligua; Andrew Tarzia; Emma H. Wolpert; Kim E. Jelfs Published in: Journal of the American Chemical Society, 2022, ISSN 0002-7863 Publisher: American Chemical Society DOI: 10.1021/jacs.2c06833 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 Explainable Graph Neural Networks for Organic Cages Author(s): Qi Yuan; Filip T. Szczypiński; Kim E. Jelfs Published in: Digital Discovery, 2022, ISSN 2635-098X Publisher: Royal Society of Chemistry DOI: 10.1039/d1dd00039j Materials Precursor Score: Modeling Chemists’ Intuition for the Synthetic Accessibility of Porous Organic Cage Precursors Author(s): Steven Bennett, Filip T. Szczypiński, Lukas Turcani, Michael E. Briggs, Rebecca L. Greenaway, and Kim E. Jelfs Published in: Journal of Chemical Information and Modelling, 2021, ISSN 1549-9596 Publisher: American Chemical Society DOI: 10.1021/acs.jcim.1c00375 Computational Screening of Chiral Organic Semiconductors: Exploring Side-Group Functionalization and Assembly to Optimize Charge Transport Author(s): Julia A. Schmidt; Joseph A. Weatherby; Isaac J. Sugden; Alejandro Santana-Bonilla; Francesco Salerno; Matthew J. Fuchter; Erin R. Johnson; Jenny Nelson; Kim E. Jelfs Published in: Crystal Growth and Design, 2021, ISSN 1528-7483 Publisher: American Chemical Society DOI: 10.1021/acs.cgd.1c00473 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 Modelling the effect of defects and disorder in amorphous metal−organic frameworks Author(s): Irene Bechis; Adam Sapnik; Andrew Tarzia; Emma Wolpert; Matthew Addicoat; David Keen; Thomas Bennett; Kim Jelfs Published in: Chemistry of Materials, 2022, ISSN 1520-5002 Publisher: American Chemical Society DOI: 10.1021/acs.chemmater.2c01528 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 Long-Life Aqueous Organic Redox Flow Batteries Enabled by Amidoxime-Functionalized Ion-Selective Polymer Membranes Author(s): Chunchun Ye, Rui Tan, Anqi Wang, Jie Chen, Bibiana Comesaña Gándara, Charlotte Breakwell, Alberto Alvarez-Fernandez, Zhiyu Fan, Jiaqi Weng, C. Grazia Bezzu, Stefan Guldin, Nigel P. Brandon, Anthony R. Kucernak, Kim E. Jelfs, Neil B. McKeown, Qilei Song Published in: Angewandte Chemie International Edition, 2022, ISSN 1433-7851 Publisher: John Wiley & Sons Ltd. DOI: 10.1002/ange.202207580 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 Computational modeling to assist in the discovery of supramolecular materials Author(s): Kim E. Jelfs Published in: Annals of the New York Academy of Sciences, 2022, ISSN 0077-8923 Publisher: New York Academy of Sciences DOI: 10.1111/nyas.14913 High-Throughput Computational Evaluation of Low Symmetry Pd2L4 Cages to Aid in System Design Author(s): Andrew Tarzia, James E. M. Lewis, Kim E. Jelfs Published in: Angewandte Chemie International Edition, 2021, ISSN 1433-7851 Publisher: John Wiley & Sons Ltd. DOI: 10.1002/anie.202106721 Development of efficient aqueous organic redox flow batteries using ion-sieving sulfonated polymermembranes Author(s): Chunchun Ye, Anqi Wang, Charlotte Breakwell, Rui Tan, C. Grazia Bezzu, Elwin Hunter-Sellars, Daryl R. Williams, Nigel P. Brandon, Peter A. A. Klusener, Anthony R. Kucernak, Kim E. Jelfs, Neil B. McKeown, Qilei Song Published in: Nature Communications, 2022, ISSN 2041-1723 Publisher: Nature Publishing Group DOI: 10.1038/s41467-022-30943-y 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 Orientational self-sorting in cuboctahedral Pd cages Author(s): Ru-Jin Li; Andrew Tarzia; Victor Posligua; Kim E. Jelfs; Nicolas Sanchez; Adam Marcus; Ananya Baksi; Guido H. Clever; Farzaneh Fadaei-Tirani; Kay Severin Published in: Chemical Science, 2022, ISSN 2041-6520 Publisher: Royal Society of Chemistry DOI: 10.1039/d2sc03856k 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 Sterics and Hydrogen Bonding Control Stereochemistry and Self-Sorting in BINOL-Based Assemblies. Author(s): You-Quan Zou; Dawei Zhang; Tanya K. Ronson; Andrew Tarzia; Zifei Lu; Kim E. Jelfs; Jonathan R. Nitschke Published in: Journal of the American Chemical Society, 2021, ISSN 0002-7863 Publisher: American Chemical Society DOI: 10.1021/jacs.1c05172 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 Emerging properties from mechanical tethering within a post-synthetically functionalised catenane scaffold Author(s): Nadia Hoyas Pérez, Peter S. Sherin, Victor Posligua, Jake L. Greenfield, Matthew J. Fuchter, Kim E. Jelfs, Marina K. Kuimova, James E. M. Lewis Published in: Chemical Science, 2022, ISSN 2041-6520 Publisher: Royal Society of Chemistry DOI: 10.1039/d2sc04101d 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 Monographic books (1) Computer Simulation of Porous Materials: Current Approaches and Future Opportunities Author(s): Kim E. Jelfs Published in: Computer Simulation of Porous Materials: Current Approaches and Future Opportunities, 2021, ISBN 978-1-78801-900-2 Publisher: Royal Society of Chmiestry DOI: 10.1039/9781839163319 Book chapters (1) 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 Searching for OpenAIRE data... There was an error trying to search data from OpenAIRE No results available
