Computational Molecular Materials Discovery

Informazioni relative al progetto

CoMMaD

ID dell’accordo di sovvenzione: 758370

DOI

10.3030/758370

Progetto chiuso

Data della firma CE 8 Settembre 2017

Data di avvio 1 Aprile 2018

Data di completamento 30 Settembre 2023

Finanziato da

• EXCELLENT SCIENCE - European Research Council (ERC)

Costo totale

€ 1 499 390,00

Contributo UE

€ 1 499 390,00

Coordinato da

IMPERIAL COLLEGE OF SCIENCE TECHNOLOGY AND MEDICINE
United Kingdom

CORDIS fornisce collegamenti ai risultati finali pubblici e alle pubblicazioni dei progetti ORIZZONTE.

I link ai risultati e alle pubblicazioni dei progetti del 7° PQ, così come i link ad alcuni tipi di risultati specifici come dataset e software, sono recuperati dinamicamente da .OpenAIRE .

Pubblicazioni

Peer reviewed articles (55)

Multivariate analysis of disorder in metal–organic frameworks

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

Deep generative design of porous organic cages via a variational autoencoder

Autori: Jiajun Zhou, Austin Mroz, Kim E. Jelfs
Pubblicato in: Digital Discovery, 2023, ISSN 2635-098X
Editore: Royal Society of Chemistry
DOI: 10.1039/d3dd00154g

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

Autori: 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
Pubblicato in: Advanced Materials, 2020, Pagina/e 2004115, ISSN 0935-9648
Editore: United Nations Industrial Developement Organization
DOI: 10.1002/adma.202004115

Organic cage inclusion crystals exhibiting guest-enhanced multiphoton harvesting

Autori: 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
Pubblicato in: Chem, 2021, ISSN 2451-9294
Editore: Elsevier
DOI: 10.1016/j.chempr.2021.09.016

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

Autori: Paulina Molinska, Andrew Tarzia, Louise Male, Kim E. Jelfs, James Lewis
Pubblicato in: Angewandte Chemie International Edition, 2023, ISSN 1521-3773
Editore: Wiley
DOI: 10.1002/anie.202315451

Porous liquids – the future is looking emptier

Autori: Benjamin D. Egleston, Austin Mroz, Kim E. Jelfs, Rebecca L. Greenaway
Pubblicato in: Chemical Science, 2022, ISSN 2041-6520
Editore: Royal Society of Chemistry
DOI: 10.1039/d2sc00087c

Unlocking the computational design of metal–organic cages

Autori: Andrew Tarzia, Kim E. Jelfs
Pubblicato in: Chemical Communications, 2021, ISSN 1359-7345
Editore: Royal Society of Chemistry
DOI: 10.1039/d2cc00532h

Mixed hierarchical local structure in a disordered metal–organic framework

Autori: 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
Pubblicato in: Nature Communications, Numero 12/1, 2021, ISSN 2041-1723
Editore: 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

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

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

Autori: Austin M. Mroz; Victor Posligua; Andrew Tarzia; Emma H. Wolpert; Kim E. Jelfs
Pubblicato in: Journal of the American Chemical Society, 2022, ISSN 0002-7863
Editore: 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

Autori: 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
Pubblicato in: Advanced Science, 2023, ISSN 2198-3844
Editore: Wiley
DOI: 10.1002/advs.202206888

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

Autori: 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
Pubblicato in: Nature Materials, Numero 19/2, 2020, Pagina/e 195-202, ISSN 1476-1122
Editore: Nature Publishing Group
DOI: 10.1038/s41563-019-0536-8

Explainable Graph Neural Networks for Organic Cages

Autori: Qi Yuan; Filip T. Szczypiński; Kim E. Jelfs
Pubblicato in: Digital Discovery, 2022, ISSN 2635-098X
Editore: Royal Society of Chemistry
DOI: 10.1039/d1dd00039j

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

Autori: Austin M. Mroz, Lukas Turcani, Kim E. Jelfs
Pubblicato in: Electronic Structure, 2023, ISSN 2516-1075
Editore: IOP Publishing Ltd
DOI: 10.1088/2516-1075/acfe68

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

Autori: Steven Bennett, Filip T. Szczypiński, Lukas Turcani, Michael E. Briggs, Rebecca L. Greenaway, and Kim E. Jelfs
Pubblicato in: Journal of Chemical Information and Modelling, 2021, ISSN 1549-9596
Editore: 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

Autori: 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
Pubblicato in: Crystal Growth and Design, 2021, ISSN 1528-7483
Editore: 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

Autori: 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
Pubblicato in: Angewandte Chemie International Edition, Numero 59/31, 2020, Pagina/e 12958-12964, ISSN 1433-7851
Editore: 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

Autori: Isabelle Heath-Apostolopoulos, Diego Vargas-Ortiz, Liam Wilbraham, Kim E. Jelfs, Martijn A. Zwijnenburg
Pubblicato in: Sustainable Energy & Fuels, Numero 5/3, 2021, Pagina/e 704-719, ISSN 2398-4902
Editore: Royal Society of Chemistry
DOI: 10.1039/d0se00985g

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

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

Molecular generation targeting desired electronic properties via deep generative models

Autori: Qi Yuan, Alejandro Santana-Bonilla, Martijn A. Zwijnenburg, Kim E. Jelfs
Pubblicato in: Nanoscale, Numero 12/12, 2020, Pagina/e 6744-6758, ISSN 2040-3364
Editore: Royal Society of Chemistry
DOI: 10.1039/c9nr10687a

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

Autori: 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
Pubblicato in: Angewandte Chemie International Edition, 2022, ISSN 1433-7851
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/ange.202207580

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

Autori: Qi Yuan, Mariagiulia Longo, Aaron W. Thornton, Neil B. McKeown, Bibiana Comesaña-Gándara, Johannes C. Jansen, Kim E. Jelfs
Pubblicato in: Journal of Membrane Science, Numero 627, 2021, Pagina/e 119207, ISSN 0376-7388
Editore: Elsevier BV
DOI: 10.1016/j.memsci.2021.119207

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

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

Computational modeling to assist in the discovery of supramolecular materials

Autori: Kim E. Jelfs
Pubblicato in: Annals of the New York Academy of Sciences, 2022, ISSN 0077-8923
Editore: New York Academy of Sciences
DOI: 10.1111/nyas.14913

The effect of disorder in multi-component covalent organic frameworks

Autori: Emma H. Wolpert, Andrew Tarzia, Kim E. Jelfs
Pubblicato in: Chemical Communications, 2023, ISSN 1359-7345
Editore: Royal Society of Chemistry
DOI: 10.1039/d3cc01111a

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

Autori: Andrew Tarzia, James E. M. Lewis, Kim E. Jelfs
Pubblicato in: Angewandte Chemie International Edition, 2021, ISSN 1433-7851
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202106721

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

Autori: 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
Pubblicato in: Nature Communications, 2022, ISSN 2041-1723
Editore: Nature Publishing Group
DOI: 10.1038/s41467-022-30943-y

High‐Throughput Approaches for the Discovery of Supramolecular Organic Cages

Autori: Rebecca L. Greenaway, Kim E. Jelfs
Pubblicato in: ChemPlusChem, Numero 85/8, 2020, Pagina/e 1813-1823, ISSN 2192-6506
Editore: Wiley-VCH Verlag
DOI: 10.1002/cplu.202000445

Observation of Rare Tri6Di9 Imine Cages Using Highly Fluorinated Building Blocks

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

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

Autori: Emma H. Wolpert, Kim E. Jelfs
Pubblicato in: Chemical Science, 2022, ISSN 2041-6539
Editore: Royal Society of Chemistry
DOI: 10.1039/d2sc04511g

Modular Type III Porous Liquids Based on Porous Organic Cage Microparticles

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

Computational discovery of molecular C60 encapsulants with an evolutionary algorithm

Autori: Marcin Miklitz, Lukas Turcani, Rebecca L. Greenaway, Kim E. Jelfs
Pubblicato in: Communications Chemistry, Numero 3, 2020, Pagina/e Article 10, ISSN 2399-3669
Editore: Nature
DOI: 10.1038/s42004-020-0255-8

Computationally-inspired discovery of an unsymmetrical porous organic cage

Autori: 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
Pubblicato in: Nanoscale, Numero 10/47, 2018, Pagina/e 22381-22388, ISSN 2040-3364
Editore: Royal Society of Chemistry
DOI: 10.1039/c8nr06868b

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

Autori: 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
Pubblicato in: Angewandte Chemie, Numero 131/45, 2019, Pagina/e 16421-16427, ISSN 0044-8249
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/ange.201909237

Computational screening for nested organic cage complexes

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

An evolutionary algorithm for the discovery of porous organic cages

Autori: Enrico Berardo, Lukas Turcani, Marcin Miklitz, Kim E. Jelfs
Pubblicato in: Chemical Science, Numero 9/45, 2018, Pagina/e 8513-8527, ISSN 2041-6520
Editore: Royal Society of Chemistry
DOI: 10.1039/c8sc03560a

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

Autori: Edward Jackson, Marcin Miklitz, Qilei Song, Gareth A. Tribello, Kim E. Jelfs
Pubblicato in: The Journal of Physical Chemistry C, Numero 123/34, 2019, Pagina/e 21011-21021, ISSN 1932-7447
Editore: American Chemical Society
DOI: 10.1021/acs.jpcc.9b05953

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

Autori: Liam Wilbraham, Enrico Berardo, Lukas Turcani, Kim E. Jelfs, Martijn A. Zwijnenburg
Pubblicato in: Journal of Chemical Information and Modeling, Numero 58/12, 2018, Pagina/e 2450-2459, ISSN 1549-9596
Editore: American Chemical Society
DOI: 10.1021/acs.jcim.8b00256

Machine Learning for Organic Cage Property Prediction

Autori: Lukas Turcani, Rebecca L. Greenaway, Kim E. Jelfs
Pubblicato in: Chemistry of Materials, Numero 31/3, 2019, Pagina/e 714-727, ISSN 0897-4756
Editore: American Chemical Society
DOI: 10.1021/acs.chemmater.8b03572

Mapping binary copolymer property space with neural networks

Autori: Liam Wilbraham, Reiner Sebastian Sprick, Kim E. Jelfs, Martijn A. Zwijnenburg
Pubblicato in: Chemical Science, Numero 10/19, 2019, Pagina/e 4973-4984, ISSN 2041-6520
Editore: Royal Society of Chemistry
DOI: 10.1039/c8sc05710a

pywindow : Automated Structural Analysis of Molecular Pores

Autori: Marcin Miklitz, Kim E. Jelfs
Pubblicato in: Journal of Chemical Information and Modeling, Numero 58/12, 2018, Pagina/e 2387-2391, ISSN 1549-9596
Editore: American Chemical Society
DOI: 10.1021/acs.jcim.8b00490

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

Autori: Francesco Salerno, Beth Rice, Julia A. Schmidt, Matthew J. Fuchter, Jenny Nelson, Kim E. Jelfs
Pubblicato in: Physical Chemistry Chemical Physics, Numero 21/9, 2019, Pagina/e 5059-5067, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c8cp07603k

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

Autori: Lukas Turcani; Andrew Tarzia; Filip T. Szczypiński; Kim E. Jelfs
Pubblicato in: J. Chem. Phys., 2021, ISSN 1089-7690
Editore: AIP Publishing
DOI: 10.1063/5.0049708

Conformational control of Pd 2 L 4 assemblies with unsymmetrical ligands

Autori: James E. M. Lewis, Andrew Tarzia, Andrew J. P. White, Kim E. Jelfs
Pubblicato in: Chemical Science, Numero 11/3, 2020, Pagina/e 677-683, ISSN 2041-6520
Editore: Royal Society of Chemistry
DOI: 10.1039/c9sc05534g

Effect of [n]-Helicene Length on Crystal Packing

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

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

Autori: 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
Pubblicato in: Journal of the American Chemical Society, Numero 13, 2022, ISSN 0002-7863
Editore: American Chemical Society
DOI: 10.1021/jacs.2c07575

Orientational self-sorting in cuboctahedral Pd cages

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

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

Autori: 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
Pubblicato in: Science, 2020, ISSN 1095-9203
Editore: 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.

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

Organic Cage Dumbbells

Autori: Rebecca L. Greenaway, Valentina Santolini, Filip T. Szczypiński, Michael J. Bennison, Marc A. Little, Andrew Marsh, Kim E. Jelfs, Andrew I. Cooper
Pubblicato in: Chemistry – A European Journal, Numero 26/17, 2020, Pagina/e 3718-3722, ISSN 0947-6539
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/chem.201905623

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

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

Systematic exploration of accessible topologies of cage molecules via minimalistic models

Autori: Andrew Tarzia, Emma H. Wolpert, Kim E. Jelfs, Giovanni M. Pavan
Pubblicato in: Chemical Science, 2023, ISSN 2041-6539
Editore: Royal Society of Chemistry
DOI: 10.1039/d3sc03991a

Integrating Computational and Experimental Workflows for Accelerated Organic Materials Discovery

Autori: Rebecca L. Greenaway, Kim E. Jelfs
Pubblicato in: Advanced Materials, Numero 33/11, 2021, Pagina/e 2004831, ISSN 0935-9648
Editore: United Nations Industrial Developement Organization
DOI: 10.1002/adma.202004831

Pore topology analysis in porous molecular systems

Autori: Verity Anipa, Andrew Tarzia, Kim E. Jelfs, Eugeny V. Alexandrov, Matthew A. Addicoat
Pubblicato in: Royal Society Open Science, 2023, ISSN 2054-5703
Editore: The Royal Society
DOI: 10.1098/rsos.220813

Can we predict materials that can be synthesised?

Autori: Filip T. Szczypiński, Steven Bennett, Kim E. Jelfs
Pubblicato in: Chemical Science, Numero 12/3, 2021, Pagina/e 830-840, ISSN 2041-6520
Editore: Royal Society of Chemistry
DOI: 10.1039/d0sc04321d

Monographic books (1)

Computer Simulation of Porous Materials: Current Approaches and Future Opportunities

Autori: Kim E. Jelfs
Pubblicato in: Computer Simulation of Porous Materials: Current Approaches and Future Opportunities, 2021, ISBN 978-1-78801-900-2
Editore: Royal Society of Chmiestry
DOI: 10.1039/9781839163319

Non-peer reviewed articles (2)

Chemical design by artificial intelligence

Autori: Daniel H. Ess, Kim E. Jelfs, Heather J. Kulik
Pubblicato in: The Journal of Chemical Physics, 2022, ISSN 1089-7690
Editore: AIP
DOI: 10.1063/5.0123281

From alchemist to AI chemist (perspective)

Autori: Rebecca L. Greenaway, Kim E. Jelfs, Alan C. Spivey, Sophia N. Yaliraki
Pubblicato in: Nature Reviews Chemistry, 2023, ISSN 2397-3358
Editore: Nature
DOI: 10.1038/s41570-023-00522-w

Book chapters (1)

Artificial Intelligence Applied to the Prediction of Organic Materials

Autori: Steven Bennett, Andrew Tarzia, Martijn A. Zwijnenburg, Kim E. Jelfs
Pubblicato in: Machine Learning in Chemistry: The Impact of Artificial Intelligence, 2020
Editore: Royal Society of Chemistry