Publications Peer reviewed articles (40) Multivariate analysis of disorder in metal–organic frameworks Auteurs: Adam F. Sapnik, Irene Bechis, Alice M. Bumstead, Timothy Johnson, Philip A. Chater, David A. Keen, Kim E. Jelfs, Thomas D. Bennett Publié dans: Nature Communications, 2022, ISSN 2041-1723 Éditeur: 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 Auteurs: 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 Publié dans: Advanced Materials, 2020, Page(s) 2004115, ISSN 0935-9648 Éditeur: United Nations Industrial Developement Organization DOI: 10.1002/adma.202004115 Organic cage inclusion crystals exhibiting guest-enhanced multiphoton harvesting Auteurs: 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 Publié dans: Chem, 2021, ISSN 2451-9294 Éditeur: Elsevier DOI: 10.1016/j.chempr.2021.09.016 Porous liquids – the future is looking emptier Auteurs: Benjamin D. Egleston, Austin Mroz, Kim E. Jelfs, Rebecca L. Greenaway Publié dans: Chemical Science, 2022, ISSN 2041-6520 Éditeur: Royal Society of Chemistry DOI: 10.1039/d2sc00087c Unlocking the computational design of metal–organic cages Auteurs: Andrew Tarzia, Kim E. Jelfs Publié dans: Chemical Communications, 2021, ISSN 1359-7345 Éditeur: Royal Society of Chemistry DOI: 10.1039/d2cc00532h Mixed hierarchical local structure in a disordered metal–organic framework Auteurs: 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 Publié dans: Nature Communications, Issue 12/1, 2021, ISSN 2041-1723 Éditeur: Nature Publishing Group DOI: 10.1038/s41467-021-22218-9 Into the Unknown: How Computation Can Help Explore Uncharted Material Space Auteurs: Austin M. Mroz; Victor Posligua; Andrew Tarzia; Emma H. Wolpert; Kim E. Jelfs Publié dans: Journal of the American Chemical Society, 2022, ISSN 0002-7863 Éditeur: American Chemical Society DOI: 10.1021/jacs.2c06833 Hydrophilic microporous membranes for selective ion separation and flow-battery energy storage Auteurs: 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 Publié dans: Nature Materials, Issue 19/2, 2020, Page(s) 195-202, ISSN 1476-1122 Éditeur: Nature Publishing Group DOI: 10.1038/s41563-019-0536-8 Explainable Graph Neural Networks for Organic Cages Auteurs: Qi Yuan; Filip T. Szczypiński; Kim E. Jelfs Publié dans: Digital Discovery, 2022, ISSN 2635-098X Éditeur: Royal Society of Chemistry DOI: 10.1039/d1dd00039j Materials Precursor Score: Modeling Chemists’ Intuition for the Synthetic Accessibility of Porous Organic Cage Precursors Auteurs: Steven Bennett, Filip T. Szczypiński, Lukas Turcani, Michael E. Briggs, Rebecca L. Greenaway, and Kim E. Jelfs Publié dans: Journal of Chemical Information and Modelling, 2021, ISSN 1549-9596 Éditeur: 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 Auteurs: 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 Publié dans: Crystal Growth and Design, 2021, ISSN 1528-7483 Éditeur: 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 Auteurs: 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 Publié dans: Angewandte Chemie International Edition, Issue 59/31, 2020, Page(s) 12958-12964, ISSN 1433-7851 Éditeur: 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 Auteurs: Isabelle Heath-Apostolopoulos, Diego Vargas-Ortiz, Liam Wilbraham, Kim E. Jelfs, Martijn A. Zwijnenburg Publié dans: Sustainable Energy & Fuels, Issue 5/3, 2021, Page(s) 704-719, ISSN 2398-4902 Éditeur: Royal Society of Chemistry DOI: 10.1039/d0se00985g Modelling the effect of defects and disorder in amorphous metal−organic frameworks Auteurs: Irene Bechis; Adam Sapnik; Andrew Tarzia; Emma Wolpert; Matthew Addicoat; David Keen; Thomas Bennett; Kim Jelfs Publié dans: Chemistry of Materials, 2022, ISSN 1520-5002 Éditeur: American Chemical Society DOI: 10.1021/acs.chemmater.2c01528 Molecular generation targeting desired electronic properties via deep generative models Auteurs: Qi Yuan, Alejandro Santana-Bonilla, Martijn A. Zwijnenburg, Kim E. Jelfs Publié dans: Nanoscale, Issue 12/12, 2020, Page(s) 6744-6758, ISSN 2040-3364 Éditeur: Royal Society of Chemistry DOI: 10.1039/c9nr10687a Long-Life Aqueous Organic Redox Flow Batteries Enabled by Amidoxime-Functionalized Ion-Selective Polymer Membranes Auteurs: 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 Publié dans: Angewandte Chemie International Edition, 2022, ISSN 1433-7851 Éditeur: John Wiley & Sons Ltd. DOI: 10.1002/ange.202207580 Imputation of missing gas permeability data for polymer membranes using machine learning Auteurs: Qi Yuan, Mariagiulia Longo, Aaron W. Thornton, Neil B. McKeown, Bibiana Comesaña-Gándara, Johannes C. Jansen, Kim E. Jelfs Publié dans: Journal of Membrane Science, Issue 627, 2021, Page(s) 119207, ISSN 0376-7388 Éditeur: Elsevier BV DOI: 10.1016/j.memsci.2021.119207 Computational modeling to assist in the discovery of supramolecular materials Auteurs: Kim E. Jelfs Publié dans: Annals of the New York Academy of Sciences, 2022, ISSN 0077-8923 Éditeur: New York Academy of Sciences DOI: 10.1111/nyas.14913 High-Throughput Computational Evaluation of Low Symmetry Pd2L4 Cages to Aid in System Design Auteurs: Andrew Tarzia, James E. M. Lewis, Kim E. Jelfs Publié dans: Angewandte Chemie International Edition, 2021, ISSN 1433-7851 Éditeur: John Wiley & Sons Ltd. DOI: 10.1002/anie.202106721 Development of efficient aqueous organic redox flow batteries using ion-sieving sulfonated polymermembranes Auteurs: 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 Publié dans: Nature Communications, 2022, ISSN 2041-1723 Éditeur: Nature Publishing Group DOI: 10.1038/s41467-022-30943-y High‐Throughput Approaches for the Discovery of Supramolecular Organic Cages Auteurs: Rebecca L. Greenaway, Kim E. Jelfs Publié dans: ChemPlusChem, Issue 85/8, 2020, Page(s) 1813-1823, ISSN 2192-6506 Éditeur: Wiley-VCH Verlag DOI: 10.1002/cplu.202000445 Computational discovery of molecular C60 encapsulants with an evolutionary algorithm Auteurs: Marcin Miklitz, Lukas Turcani, Rebecca L. Greenaway, Kim E. Jelfs Publié dans: Communications Chemistry, Issue 3, 2020, Page(s) Article 10, ISSN 2399-3669 Éditeur: Nature DOI: 10.1038/s42004-020-0255-8 Computationally-inspired discovery of an unsymmetrical porous organic cage Auteurs: 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 Publié dans: Nanoscale, Issue 10/47, 2018, Page(s) 22381-22388, ISSN 2040-3364 Éditeur: Royal Society of Chemistry DOI: 10.1039/c8nr06868b From Concept to Crystals via Prediction: Multi‐Component Organic Cage Pots by Social Self‐Sorting Auteurs: 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 Publié dans: Angewandte Chemie, Issue 131/45, 2019, Page(s) 16421-16427, ISSN 0044-8249 Éditeur: John Wiley & Sons Ltd. DOI: 10.1002/ange.201909237 Computational screening for nested organic cage complexes Auteurs: Enrico Berardo, Rebecca L. Greenaway, Marcin Miklitz, Andrew I. Cooper, Kim E. Jelfs Publié dans: Molecular Systems Design & Engineering, 2019, ISSN 2058-9689 Éditeur: Royal Society of Chemistry DOI: 10.1039/c9me00085b An evolutionary algorithm for the discovery of porous organic cages Auteurs: Enrico Berardo, Lukas Turcani, Marcin Miklitz, Kim E. Jelfs Publié dans: Chemical Science, Issue 9/45, 2018, Page(s) 8513-8527, ISSN 2041-6520 Éditeur: Royal Society of Chemistry DOI: 10.1039/c8sc03560a Computational Evaluation of the Diffusion Mechanisms for C8 Aromatics in Porous Organic Cages Auteurs: Edward Jackson, Marcin Miklitz, Qilei Song, Gareth A. Tribello, Kim E. Jelfs Publié dans: The Journal of Physical Chemistry C, Issue 123/34, 2019, Page(s) 21011-21021, ISSN 1932-7447 Éditeur: American Chemical Society DOI: 10.1021/acs.jpcc.9b05953 High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers Auteurs: Liam Wilbraham, Enrico Berardo, Lukas Turcani, Kim E. Jelfs, Martijn A. Zwijnenburg Publié dans: Journal of Chemical Information and Modeling, Issue 58/12, 2018, Page(s) 2450-2459, ISSN 1549-9596 Éditeur: American Chemical Society DOI: 10.1021/acs.jcim.8b00256 Machine Learning for Organic Cage Property Prediction Auteurs: Lukas Turcani, Rebecca L. Greenaway, Kim E. Jelfs Publié dans: Chemistry of Materials, Issue 31/3, 2019, Page(s) 714-727, ISSN 0897-4756 Éditeur: American Chemical Society DOI: 10.1021/acs.chemmater.8b03572 Mapping binary copolymer property space with neural networks Auteurs: Liam Wilbraham, Reiner Sebastian Sprick, Kim E. Jelfs, Martijn A. Zwijnenburg Publié dans: Chemical Science, Issue 10/19, 2019, Page(s) 4973-4984, ISSN 2041-6520 Éditeur: Royal Society of Chemistry DOI: 10.1039/c8sc05710a pywindow : Automated Structural Analysis of Molecular Pores Auteurs: Marcin Miklitz, Kim E. Jelfs Publié dans: Journal of Chemical Information and Modeling, Issue 58/12, 2018, Page(s) 2387-2391, ISSN 1549-9596 Éditeur: American Chemical Society DOI: 10.1021/acs.jcim.8b00490 The influence of nitrogen position on charge carrier mobility in enantiopure aza[6]helicene crystals Auteurs: Francesco Salerno, Beth Rice, Julia A. Schmidt, Matthew J. Fuchter, Jenny Nelson, Kim E. Jelfs Publié dans: Physical Chemistry Chemical Physics, Issue 21/9, 2019, Page(s) 5059-5067, ISSN 1463-9076 Éditeur: Royal Society of Chemistry DOI: 10.1039/c8cp07603k Conformational control of Pd 2 L 4 assemblies with unsymmetrical ligands Auteurs: James E. M. Lewis, Andrew Tarzia, Andrew J. P. White, Kim E. Jelfs Publié dans: Chemical Science, Issue 11/3, 2020, Page(s) 677-683, ISSN 2041-6520 Éditeur: Royal Society of Chemistry DOI: 10.1039/c9sc05534g Orientational self-sorting in cuboctahedral Pd cages Auteurs: Ru-Jin Li; Andrew Tarzia; Victor Posligua; Kim E. Jelfs; Nicolas Sanchez; Adam Marcus; Ananya Baksi; Guido H. Clever; Farzaneh Fadaei-Tirani; Kay Severin Publié dans: Chemical Science, 2022, ISSN 2041-6520 Éditeur: Royal Society of Chemistry DOI: 10.1039/d2sc03856k N-Aryl–linked spirocyclic polymers for membrane separations of complex hydrocarbon mixtures Auteurs: 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 Publié dans: Science, 2020, ISSN 1095-9203 Éditeur: 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. Auteurs: You-Quan Zou; Dawei Zhang; Tanya K. Ronson; Andrew Tarzia; Zifei Lu; Kim E. Jelfs; Jonathan R. Nitschke Publié dans: Journal of the American Chemical Society, 2021, ISSN 0002-7863 Éditeur: American Chemical Society DOI: 10.1021/jacs.1c05172 Organic Cage Dumbbells Auteurs: Rebecca L. Greenaway, Valentina Santolini, Filip T. Szczypiński, Michael J. Bennison, Marc A. Little, Andrew Marsh, Kim E. Jelfs, Andrew I. Cooper Publié dans: Chemistry – A European Journal, Issue 26/17, 2020, Page(s) 3718-3722, ISSN 0947-6539 Éditeur: John Wiley & Sons Ltd. DOI: 10.1002/chem.201905623 Emerging properties from mechanical tethering within a post-synthetically functionalised catenane scaffold Auteurs: Nadia Hoyas Pérez, Peter S. Sherin, Victor Posligua, Jake L. Greenfield, Matthew J. Fuchter, Kim E. Jelfs, Marina K. Kuimova, James E. M. Lewis Publié dans: Chemical Science, 2022, ISSN 2041-6520 Éditeur: Royal Society of Chemistry DOI: 10.1039/d2sc04101d Integrating Computational and Experimental Workflows for Accelerated Organic Materials Discovery Auteurs: Rebecca L. Greenaway, Kim E. Jelfs Publié dans: Advanced Materials, Issue 33/11, 2021, Page(s) 2004831, ISSN 0935-9648 Éditeur: United Nations Industrial Developement Organization DOI: 10.1002/adma.202004831 Can we predict materials that can be synthesised? Auteurs: Filip T. Szczypiński, Steven Bennett, Kim E. Jelfs Publié dans: Chemical Science, Issue 12/3, 2021, Page(s) 830-840, ISSN 2041-6520 Éditeur: Royal Society of Chemistry DOI: 10.1039/d0sc04321d Monographic books (1) Computer Simulation of Porous Materials: Current Approaches and Future Opportunities Auteurs: Kim E. Jelfs Publié dans: Computer Simulation of Porous Materials: Current Approaches and Future Opportunities, 2021, ISBN 978-1-78801-900-2 Éditeur: Royal Society of Chmiestry DOI: 10.1039/9781839163319 Book chapters (1) Artificial Intelligence Applied to the Prediction of Organic Materials Auteurs: Steven Bennett, Andrew Tarzia, Martijn A. Zwijnenburg, Kim E. Jelfs Publié dans: Machine Learning in Chemistry: The Impact of Artificial Intelligence, 2020 Éditeur: Royal Society of Chemistry Recherche de données OpenAIRE... Une erreur s’est produite lors de la recherche de données OpenAIRE Aucun résultat disponible
