Computational Molecular Materials Discovery

Información del proyecto

CoMMaD

Identificador del acuerdo de subvención: 758370

DOI

10.3030/758370

Proyecto cerrado

Fecha de la firma de la CE 8 Septiembre 2017

Fecha de inicio 1 Abril 2018

Fecha de finalización 30 Septiembre 2023

Financiado con arreglo a

• EXCELLENT SCIENCE - European Research Council (ERC)

Coste total

€ 1 499 390,00

Aportación de la UE

€ 1 499 390,00

Coordinado por

IMPERIAL COLLEGE OF SCIENCE TECHNOLOGY AND MEDICINE
United Kingdom

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Publicaciones

Peer reviewed articles (55)

Multivariate analysis of disorder in metal–organic frameworks

Autores: Adam F. Sapnik, Irene Bechis, Alice M. Bumstead, Timothy Johnson, Philip A. Chater, David A. Keen, Kim E. Jelfs, Thomas D. Bennett
Publicado en: Nature Communications, 2022, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-022-29849-6

Deep generative design of porous organic cages via a variational autoencoder

Autores: Jiajun Zhou, Austin Mroz, Kim E. Jelfs
Publicado en: Digital Discovery, 2023, ISSN 2635-098X
Editor: Royal Society of Chemistry
DOI: 10.1039/d3dd00154g

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

Autores: 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
Publicado en: Advanced Materials, 2020, Página(s) 2004115, ISSN 0935-9648
Editor: United Nations Industrial Developement Organization
DOI: 10.1002/adma.202004115

Organic cage inclusion crystals exhibiting guest-enhanced multiphoton harvesting

Autores: 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
Publicado en: Chem, 2021, ISSN 2451-9294
Editor: Elsevier
DOI: 10.1016/j.chempr.2021.09.016

Diastereoselective Self-Assembly of Low-Symmetry PdnL2n Nanocages through Coordination-Sphere Engineering

Autores: Paulina Molinska, Andrew Tarzia, Louise Male, Kim E. Jelfs, James Lewis
Publicado en: Angewandte Chemie International Edition, 2023, ISSN 1521-3773
Editor: Wiley
DOI: 10.1002/anie.202315451

Porous liquids – the future is looking emptier

Autores: Benjamin D. Egleston, Austin Mroz, Kim E. Jelfs, Rebecca L. Greenaway
Publicado en: Chemical Science, 2022, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/d2sc00087c

Unlocking the computational design of metal–organic cages

Autores: Andrew Tarzia, Kim E. Jelfs
Publicado en: Chemical Communications, 2021, ISSN 1359-7345
Editor: Royal Society of Chemistry
DOI: 10.1039/d2cc00532h

Mixed hierarchical local structure in a disordered metal–organic framework

Autores: 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
Publicado en: Nature Communications, Edición 12/1, 2021, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-021-22218-9

Competitive aminal formation during the synthesis of a highly soluble, isopropyl-decorated imine porous organic cage

Autores: Rachel J. Kearsey, Andrew Tarzia, Marc A. Little, Michael C. Brand, Rob Clowes, Kim E. Jelfs, Andrew I. Cooper, Rebecca L. Greenaway
Publicado en: Chemical Communications, 2023, ISSN 1359-7345
Editor: Royal Society of Chemistry
DOI: 10.1039/d3cc00072a

Into the Unknown: How Computation Can Help Explore Uncharted Material Space

Autores: Austin M. Mroz; Victor Posligua; Andrew Tarzia; Emma H. Wolpert; Kim E. Jelfs
Publicado en: Journal of the American Chemical Society, 2022, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.2c06833

Thin Film Composite Membranes with Regulated Crossover and Water Migration for Long-Life Aqueous Redox Flow Batteries

Autores: Rui Tan, Anqi Wang, Chunchun Ye, Jiaxi Li, Dezhi Liu, Barbara Primera Darwich, Luke Petit, Zhiyu Fan, Toby Wong, Alberto Alvarez-Fernandez, Mate Furedi, Stefan Guldin, Charlotte E. Breakwell, Peter A. A. Klusener, Anthony R. Kucernak, Kim E. Jelfs, Neil B. McKeown, Qilei Song
Publicado en: Advanced Science, 2023, ISSN 2198-3844
Editor: Wiley
DOI: 10.1002/advs.202206888

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

Autores: 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
Publicado en: Nature Materials, Edición 19/2, 2020, Página(s) 195-202, ISSN 1476-1122
Editor: Nature Publishing Group
DOI: 10.1038/s41563-019-0536-8

Explainable Graph Neural Networks for Organic Cages

Autores: Qi Yuan; Filip T. Szczypiński; Kim E. Jelfs
Publicado en: Digital Discovery, 2022, ISSN 2635-098X
Editor: Royal Society of Chemistry
DOI: 10.1039/d1dd00039j

Computational workflow for steric assessment using the electric field-derived size

Autores: Austin M. Mroz, Lukas Turcani, Kim E. Jelfs
Publicado en: Electronic Structure, 2023, ISSN 2516-1075
Editor: IOP Publishing Ltd
DOI: 10.1088/2516-1075/acfe68

Materials Precursor Score: Modeling Chemists’ Intuition for the Synthetic Accessibility of Porous Organic Cage Precursors

Autores: Steven Bennett, Filip T. Szczypiński, Lukas Turcani, Michael E. Briggs, Rebecca L. Greenaway, and Kim E. Jelfs
Publicado en: Journal of Chemical Information and Modelling, 2021, ISSN 1549-9596
Editor: 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

Autores: 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
Publicado en: Crystal Growth and Design, 2021, ISSN 1528-7483
Editor: 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

Autores: 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
Publicado en: Angewandte Chemie International Edition, Edición 59/31, 2020, Página(s) 12958-12964, ISSN 1433-7851
Editor: 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

Autores: Isabelle Heath-Apostolopoulos, Diego Vargas-Ortiz, Liam Wilbraham, Kim E. Jelfs, Martijn A. Zwijnenburg
Publicado en: Sustainable Energy & Fuels, Edición 5/3, 2021, Página(s) 704-719, ISSN 2398-4902
Editor: Royal Society of Chemistry
DOI: 10.1039/d0se00985g

Modelling the effect of defects and disorder in amorphous metal−organic frameworks

Autores: Irene Bechis; Adam Sapnik; Andrew Tarzia; Emma Wolpert; Matthew Addicoat; David Keen; Thomas Bennett; Kim Jelfs
Publicado en: Chemistry of Materials, 2022, ISSN 1520-5002
Editor: American Chemical Society
DOI: 10.1021/acs.chemmater.2c01528

Molecular generation targeting desired electronic properties via deep generative models

Autores: Qi Yuan, Alejandro Santana-Bonilla, Martijn A. Zwijnenburg, Kim E. Jelfs
Publicado en: Nanoscale, Edición 12/12, 2020, Página(s) 6744-6758, ISSN 2040-3364
Editor: Royal Society of Chemistry
DOI: 10.1039/c9nr10687a

Long-Life Aqueous Organic Redox Flow Batteries Enabled by Amidoxime-Functionalized Ion-Selective Polymer Membranes

Autores: 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
Publicado en: Angewandte Chemie International Edition, 2022, ISSN 1433-7851
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/ange.202207580

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

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

Tetramine Aspect Ratio and Flexibility Determine Framework Symmetry for Zn8L6 Self-Assembled Structures

Autores: Jack A. Davies, Andrew Tarzia, Tanya K. Ronson, Florian Auras, Kim E. Jelfs, Jonathan R. Nitschke
Publicado en: Angewandte Chemie International Edition, 2023, ISSN 1433-7851
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202217987

Computational modeling to assist in the discovery of supramolecular materials

Autores: Kim E. Jelfs
Publicado en: Annals of the New York Academy of Sciences, 2022, ISSN 0077-8923
Editor: New York Academy of Sciences
DOI: 10.1111/nyas.14913

The effect of disorder in multi-component covalent organic frameworks

Autores: Emma H. Wolpert, Andrew Tarzia, Kim E. Jelfs
Publicado en: Chemical Communications, 2023, ISSN 1359-7345
Editor: Royal Society of Chemistry
DOI: 10.1039/d3cc01111a

High-Throughput Computational Evaluation of Low Symmetry Pd2L4 Cages to Aid in System Design

Autores: Andrew Tarzia, James E. M. Lewis, Kim E. Jelfs
Publicado en: Angewandte Chemie International Edition, 2021, ISSN 1433-7851
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202106721

Development of efficient aqueous organic redox flow batteries using ion-sieving sulfonated polymermembranes

Autores: 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
Publicado en: Nature Communications, 2022, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-022-30943-y

High‐Throughput Approaches for the Discovery of Supramolecular Organic Cages

Autores: Rebecca L. Greenaway, Kim E. Jelfs
Publicado en: ChemPlusChem, Edición 85/8, 2020, Página(s) 1813-1823, ISSN 2192-6506
Editor: Wiley-VCH Verlag
DOI: 10.1002/cplu.202000445

Observation of Rare Tri6Di9 Imine Cages Using Highly Fluorinated Building Blocks

Autores: Tom Fleck-Kunde, Emma H. Wolpert, Laura Horst, Robert Oestreich, Christoph Janiak, Kim E. Jelfs, Bernd M. Schmidt
Publicado en: Organic Materials, 2022, ISSN 2625-1825
Editor: Thieme
DOI: 10.1055/a-1977-1765

Coarse-grained modelling to predict the packing of porous organic cages

Autores: Emma H. Wolpert, Kim E. Jelfs
Publicado en: Chemical Science, 2022, ISSN 2041-6539
Editor: Royal Society of Chemistry
DOI: 10.1039/d2sc04511g

Modular Type III Porous Liquids Based on Porous Organic Cage Microparticles

Autores: Aiting Kai; Benjamin D. Egleston; Andrew Tarzia; Rob Clowes; Michael E. Briggs; Kim E. Jelfs; Andrew I. Cooper; Rebecca L. Greenaway; Rebecca L. Greenaway
Publicado en: Advanced Functional Materials, 2021, ISSN 1616-3028
Editor: Wiley
DOI: 10.1002/adfm.202106116

Computational discovery of molecular C60 encapsulants with an evolutionary algorithm

Autores: Marcin Miklitz, Lukas Turcani, Rebecca L. Greenaway, Kim E. Jelfs
Publicado en: Communications Chemistry, Edición 3, 2020, Página(s) Article 10, ISSN 2399-3669
Editor: Nature
DOI: 10.1038/s42004-020-0255-8

Computationally-inspired discovery of an unsymmetrical porous organic cage

Autores: 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
Publicado en: Nanoscale, Edición 10/47, 2018, Página(s) 22381-22388, ISSN 2040-3364
Editor: Royal Society of Chemistry
DOI: 10.1039/c8nr06868b

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

Autores: 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
Publicado en: Angewandte Chemie, Edición 131/45, 2019, Página(s) 16421-16427, ISSN 0044-8249
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/ange.201909237

Computational screening for nested organic cage complexes

Autores: Enrico Berardo, Rebecca L. Greenaway, Marcin Miklitz, Andrew I. Cooper, Kim E. Jelfs
Publicado en: Molecular Systems Design & Engineering, 2019, ISSN 2058-9689
Editor: Royal Society of Chemistry
DOI: 10.1039/c9me00085b

An evolutionary algorithm for the discovery of porous organic cages

Autores: Enrico Berardo, Lukas Turcani, Marcin Miklitz, Kim E. Jelfs
Publicado en: Chemical Science, Edición 9/45, 2018, Página(s) 8513-8527, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/c8sc03560a

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

Autores: Edward Jackson, Marcin Miklitz, Qilei Song, Gareth A. Tribello, Kim E. Jelfs
Publicado en: The Journal of Physical Chemistry C, Edición 123/34, 2019, Página(s) 21011-21021, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.9b05953

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

Autores: Liam Wilbraham, Enrico Berardo, Lukas Turcani, Kim E. Jelfs, Martijn A. Zwijnenburg
Publicado en: Journal of Chemical Information and Modeling, Edición 58/12, 2018, Página(s) 2450-2459, ISSN 1549-9596
Editor: American Chemical Society
DOI: 10.1021/acs.jcim.8b00256

Machine Learning for Organic Cage Property Prediction

Autores: Lukas Turcani, Rebecca L. Greenaway, Kim E. Jelfs
Publicado en: Chemistry of Materials, Edición 31/3, 2019, Página(s) 714-727, ISSN 0897-4756
Editor: American Chemical Society
DOI: 10.1021/acs.chemmater.8b03572

Mapping binary copolymer property space with neural networks

Autores: Liam Wilbraham, Reiner Sebastian Sprick, Kim E. Jelfs, Martijn A. Zwijnenburg
Publicado en: Chemical Science, Edición 10/19, 2019, Página(s) 4973-4984, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/c8sc05710a

pywindow : Automated Structural Analysis of Molecular Pores

Autores: Marcin Miklitz, Kim E. Jelfs
Publicado en: Journal of Chemical Information and Modeling, Edición 58/12, 2018, Página(s) 2387-2391, ISSN 1549-9596
Editor: American Chemical Society
DOI: 10.1021/acs.jcim.8b00490

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

Autores: Francesco Salerno, Beth Rice, Julia A. Schmidt, Matthew J. Fuchter, Jenny Nelson, Kim E. Jelfs
Publicado en: Physical Chemistry Chemical Physics, Edición 21/9, 2019, Página(s) 5059-5067, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/c8cp07603k

stk: An extendable Python framework for automated molecular and supramolecular structure assembly and discovery.

Autores: Lukas Turcani; Andrew Tarzia; Filip T. Szczypiński; Kim E. Jelfs
Publicado en: J. Chem. Phys., 2021, ISSN 1089-7690
Editor: AIP Publishing
DOI: 10.1063/5.0049708

Conformational control of Pd 2 L 4 assemblies with unsymmetrical ligands

Autores: James E. M. Lewis, Andrew Tarzia, Andrew J. P. White, Kim E. Jelfs
Publicado en: Chemical Science, Edición 11/3, 2020, Página(s) 677-683, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/c9sc05534g

Effect of [n]-Helicene Length on Crystal Packing

Autores: Julia A. Schmidt, Emma H. Wolpert, Grace M. Sparrow, Erin R. Johnson, Kim E. Jelfs
Publicado en: Crystal Growth & Design, 2023, ISSN 1528-7483
Editor: American Chemical Society
DOI: 10.1021/acs.cgd.3c00964

Solution-Processable Redox-Active Polymers of Intrinsic Microporosity for Electrochemical Energy Storage

Autores: Anqi Wang; Rui Tan; Charlotte Breakwell; Xiaochu Wei; Zhiyu Fan; Chunchun Ye; Richard Malpass-Evans; Tao Liu; Martijn A. Zwijnenburg; Kim E. Jelfs; Neil B. McKeown; Jun Chen; Qilei Song
Publicado en: Journal of the American Chemical Society, Edición 13, 2022, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.2c07575

Orientational self-sorting in cuboctahedral Pd cages

Autores: Ru-Jin Li; Andrew Tarzia; Victor Posligua; Kim E. Jelfs; Nicolas Sanchez; Adam Marcus; Ananya Baksi; Guido H. Clever; Farzaneh Fadaei-Tirani; Kay Severin
Publicado en: Chemical Science, 2022, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/d2sc03856k

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

Autores: 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
Publicado en: Science, 2020, ISSN 1095-9203
Editor: 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.

Autores: You-Quan Zou; Dawei Zhang; Tanya K. Ronson; Andrew Tarzia; Zifei Lu; Kim E. Jelfs; Jonathan R. Nitschke
Publicado en: Journal of the American Chemical Society, 2021, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.1c05172

Organic Cage Dumbbells

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

Emerging properties from mechanical tethering within a post-synthetically functionalised catenane scaffold

Autores: Nadia Hoyas Pérez, Peter S. Sherin, Victor Posligua, Jake L. Greenfield, Matthew J. Fuchter, Kim E. Jelfs, Marina K. Kuimova, James E. M. Lewis
Publicado en: Chemical Science, 2022, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/d2sc04101d

Systematic exploration of accessible topologies of cage molecules via minimalistic models

Autores: Andrew Tarzia, Emma H. Wolpert, Kim E. Jelfs, Giovanni M. Pavan
Publicado en: Chemical Science, 2023, ISSN 2041-6539
Editor: Royal Society of Chemistry
DOI: 10.1039/d3sc03991a

Integrating Computational and Experimental Workflows for Accelerated Organic Materials Discovery

Autores: Rebecca L. Greenaway, Kim E. Jelfs
Publicado en: Advanced Materials, Edición 33/11, 2021, Página(s) 2004831, ISSN 0935-9648
Editor: United Nations Industrial Developement Organization
DOI: 10.1002/adma.202004831

Pore topology analysis in porous molecular systems

Autores: Verity Anipa, Andrew Tarzia, Kim E. Jelfs, Eugeny V. Alexandrov, Matthew A. Addicoat
Publicado en: Royal Society Open Science, 2023, ISSN 2054-5703
Editor: The Royal Society
DOI: 10.1098/rsos.220813

Can we predict materials that can be synthesised?

Autores: Filip T. Szczypiński, Steven Bennett, Kim E. Jelfs
Publicado en: Chemical Science, Edición 12/3, 2021, Página(s) 830-840, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/d0sc04321d

Monographic books (1)

Computer Simulation of Porous Materials: Current Approaches and Future Opportunities

Autores: Kim E. Jelfs
Publicado en: Computer Simulation of Porous Materials: Current Approaches and Future Opportunities, 2021, ISBN 978-1-78801-900-2
Editor: Royal Society of Chmiestry
DOI: 10.1039/9781839163319

Non-peer reviewed articles (2)

Chemical design by artificial intelligence

Autores: Daniel H. Ess, Kim E. Jelfs, Heather J. Kulik
Publicado en: The Journal of Chemical Physics, 2022, ISSN 1089-7690
Editor: AIP
DOI: 10.1063/5.0123281

From alchemist to AI chemist (perspective)

Autores: Rebecca L. Greenaway, Kim E. Jelfs, Alan C. Spivey, Sophia N. Yaliraki
Publicado en: Nature Reviews Chemistry, 2023, ISSN 2397-3358
Editor: Nature
DOI: 10.1038/s41570-023-00522-w

Book chapters (1)

Artificial Intelligence Applied to the Prediction of Organic Materials

Autores: Steven Bennett, Andrew Tarzia, Martijn A. Zwijnenburg, Kim E. Jelfs
Publicado en: Machine Learning in Chemistry: The Impact of Artificial Intelligence, 2020
Editor: Royal Society of Chemistry