Computational Molecular Materials Discovery

Informacje na temat projektu

CoMMaD

Identyfikator umowy o grant: 758370

DOI

10.3030/758370

Projekt został zamknięty

Data podpisania przez KE 8 Września 2017

Data rozpoczęcia 1 Kwietnia 2018

Data zakończenia 30 Września 2023

Finansowanie w ramach

• EXCELLENT SCIENCE - European Research Council (ERC)

Koszt całkowity

€ 1 499 390,00

Wkład UE

€ 1 499 390,00

Koordynowany przez

IMPERIAL COLLEGE OF SCIENCE TECHNOLOGY AND MEDICINE
United Kingdom

CORDIS oferuje możliwość skorzystania z odnośników do publicznie dostępnych publikacji i rezultatów projektów realizowanych w ramach programów ramowych HORYZONT.

Odnośniki do rezultatów i publikacji związanych z poszczególnymi projektami 7PR, a także odnośniki do niektórych konkretnych kategorii wyników, takich jak zbiory danych i oprogramowanie, są dynamicznie pobierane z systemu OpenAIRE .

Publikacje

Peer reviewed articles (55)

Multivariate analysis of disorder in metal–organic frameworks

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

Deep generative design of porous organic cages via a variational autoencoder

Autorzy: Jiajun Zhou, Austin Mroz, Kim E. Jelfs
Opublikowane w: Digital Discovery, 2023, ISSN 2635-098X
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d3dd00154g

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

Autorzy: 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
Opublikowane w: Advanced Materials, 2020, Strona(/y) 2004115, ISSN 0935-9648
Wydawca: United Nations Industrial Developement Organization
DOI: 10.1002/adma.202004115

Organic cage inclusion crystals exhibiting guest-enhanced multiphoton harvesting

Autorzy: 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
Opublikowane w: Chem, 2021, ISSN 2451-9294
Wydawca: Elsevier
DOI: 10.1016/j.chempr.2021.09.016

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

Autorzy: Paulina Molinska, Andrew Tarzia, Louise Male, Kim E. Jelfs, James Lewis
Opublikowane w: Angewandte Chemie International Edition, 2023, ISSN 1521-3773
Wydawca: Wiley
DOI: 10.1002/anie.202315451

Porous liquids – the future is looking emptier

Autorzy: Benjamin D. Egleston, Austin Mroz, Kim E. Jelfs, Rebecca L. Greenaway
Opublikowane w: Chemical Science, 2022, ISSN 2041-6520
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d2sc00087c

Unlocking the computational design of metal–organic cages

Autorzy: Andrew Tarzia, Kim E. Jelfs
Opublikowane w: Chemical Communications, 2021, ISSN 1359-7345
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d2cc00532h

Mixed hierarchical local structure in a disordered metal–organic framework

Autorzy: 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
Opublikowane w: Nature Communications, Numer 12/1, 2021, ISSN 2041-1723
Wydawca: 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

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

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

Autorzy: Austin M. Mroz; Victor Posligua; Andrew Tarzia; Emma H. Wolpert; Kim E. Jelfs
Opublikowane w: Journal of the American Chemical Society, 2022, ISSN 0002-7863
Wydawca: 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

Autorzy: 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
Opublikowane w: Advanced Science, 2023, ISSN 2198-3844
Wydawca: Wiley
DOI: 10.1002/advs.202206888

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

Autorzy: 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
Opublikowane w: Nature Materials, Numer 19/2, 2020, Strona(/y) 195-202, ISSN 1476-1122
Wydawca: Nature Publishing Group
DOI: 10.1038/s41563-019-0536-8

Explainable Graph Neural Networks for Organic Cages

Autorzy: Qi Yuan; Filip T. Szczypiński; Kim E. Jelfs
Opublikowane w: Digital Discovery, 2022, ISSN 2635-098X
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d1dd00039j

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

Autorzy: Austin M. Mroz, Lukas Turcani, Kim E. Jelfs
Opublikowane w: Electronic Structure, 2023, ISSN 2516-1075
Wydawca: IOP Publishing Ltd
DOI: 10.1088/2516-1075/acfe68

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

Autorzy: Steven Bennett, Filip T. Szczypiński, Lukas Turcani, Michael E. Briggs, Rebecca L. Greenaway, and Kim E. Jelfs
Opublikowane w: Journal of Chemical Information and Modelling, 2021, ISSN 1549-9596
Wydawca: 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

Autorzy: 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
Opublikowane w: Crystal Growth and Design, 2021, ISSN 1528-7483
Wydawca: 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

Autorzy: 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
Opublikowane w: Angewandte Chemie International Edition, Numer 59/31, 2020, Strona(/y) 12958-12964, ISSN 1433-7851
Wydawca: 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

Autorzy: Isabelle Heath-Apostolopoulos, Diego Vargas-Ortiz, Liam Wilbraham, Kim E. Jelfs, Martijn A. Zwijnenburg
Opublikowane w: Sustainable Energy & Fuels, Numer 5/3, 2021, Strona(/y) 704-719, ISSN 2398-4902
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d0se00985g

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

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

Molecular generation targeting desired electronic properties via deep generative models

Autorzy: Qi Yuan, Alejandro Santana-Bonilla, Martijn A. Zwijnenburg, Kim E. Jelfs
Opublikowane w: Nanoscale, Numer 12/12, 2020, Strona(/y) 6744-6758, ISSN 2040-3364
Wydawca: Royal Society of Chemistry
DOI: 10.1039/c9nr10687a

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

Autorzy: 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
Opublikowane w: Angewandte Chemie International Edition, 2022, ISSN 1433-7851
Wydawca: John Wiley & Sons Ltd.
DOI: 10.1002/ange.202207580

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

Autorzy: Qi Yuan, Mariagiulia Longo, Aaron W. Thornton, Neil B. McKeown, Bibiana Comesaña-Gándara, Johannes C. Jansen, Kim E. Jelfs
Opublikowane w: Journal of Membrane Science, Numer 627, 2021, Strona(/y) 119207, ISSN 0376-7388
Wydawca: Elsevier BV
DOI: 10.1016/j.memsci.2021.119207

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

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

Computational modeling to assist in the discovery of supramolecular materials

Autorzy: Kim E. Jelfs
Opublikowane w: Annals of the New York Academy of Sciences, 2022, ISSN 0077-8923
Wydawca: New York Academy of Sciences
DOI: 10.1111/nyas.14913

The effect of disorder in multi-component covalent organic frameworks

Autorzy: Emma H. Wolpert, Andrew Tarzia, Kim E. Jelfs
Opublikowane w: Chemical Communications, 2023, ISSN 1359-7345
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d3cc01111a

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

Autorzy: Andrew Tarzia, James E. M. Lewis, Kim E. Jelfs
Opublikowane w: Angewandte Chemie International Edition, 2021, ISSN 1433-7851
Wydawca: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202106721

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

Autorzy: 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
Opublikowane w: Nature Communications, 2022, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-022-30943-y

High‐Throughput Approaches for the Discovery of Supramolecular Organic Cages

Autorzy: Rebecca L. Greenaway, Kim E. Jelfs
Opublikowane w: ChemPlusChem, Numer 85/8, 2020, Strona(/y) 1813-1823, ISSN 2192-6506
Wydawca: Wiley-VCH Verlag
DOI: 10.1002/cplu.202000445

Observation of Rare Tri6Di9 Imine Cages Using Highly Fluorinated Building Blocks

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

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

Autorzy: Emma H. Wolpert, Kim E. Jelfs
Opublikowane w: Chemical Science, 2022, ISSN 2041-6539
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d2sc04511g

Modular Type III Porous Liquids Based on Porous Organic Cage Microparticles

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

Computational discovery of molecular C60 encapsulants with an evolutionary algorithm

Autorzy: Marcin Miklitz, Lukas Turcani, Rebecca L. Greenaway, Kim E. Jelfs
Opublikowane w: Communications Chemistry, Numer 3, 2020, Strona(/y) Article 10, ISSN 2399-3669
Wydawca: Nature
DOI: 10.1038/s42004-020-0255-8

Computationally-inspired discovery of an unsymmetrical porous organic cage

Autorzy: 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
Opublikowane w: Nanoscale, Numer 10/47, 2018, Strona(/y) 22381-22388, ISSN 2040-3364
Wydawca: Royal Society of Chemistry
DOI: 10.1039/c8nr06868b

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

Autorzy: 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
Opublikowane w: Angewandte Chemie, Numer 131/45, 2019, Strona(/y) 16421-16427, ISSN 0044-8249
Wydawca: John Wiley & Sons Ltd.
DOI: 10.1002/ange.201909237

Computational screening for nested organic cage complexes

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

An evolutionary algorithm for the discovery of porous organic cages

Autorzy: Enrico Berardo, Lukas Turcani, Marcin Miklitz, Kim E. Jelfs
Opublikowane w: Chemical Science, Numer 9/45, 2018, Strona(/y) 8513-8527, ISSN 2041-6520
Wydawca: Royal Society of Chemistry
DOI: 10.1039/c8sc03560a

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

Autorzy: Edward Jackson, Marcin Miklitz, Qilei Song, Gareth A. Tribello, Kim E. Jelfs
Opublikowane w: The Journal of Physical Chemistry C, Numer 123/34, 2019, Strona(/y) 21011-21021, ISSN 1932-7447
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpcc.9b05953

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

Autorzy: Liam Wilbraham, Enrico Berardo, Lukas Turcani, Kim E. Jelfs, Martijn A. Zwijnenburg
Opublikowane w: Journal of Chemical Information and Modeling, Numer 58/12, 2018, Strona(/y) 2450-2459, ISSN 1549-9596
Wydawca: American Chemical Society
DOI: 10.1021/acs.jcim.8b00256

Machine Learning for Organic Cage Property Prediction

Autorzy: Lukas Turcani, Rebecca L. Greenaway, Kim E. Jelfs
Opublikowane w: Chemistry of Materials, Numer 31/3, 2019, Strona(/y) 714-727, ISSN 0897-4756
Wydawca: American Chemical Society
DOI: 10.1021/acs.chemmater.8b03572

Mapping binary copolymer property space with neural networks

Autorzy: Liam Wilbraham, Reiner Sebastian Sprick, Kim E. Jelfs, Martijn A. Zwijnenburg
Opublikowane w: Chemical Science, Numer 10/19, 2019, Strona(/y) 4973-4984, ISSN 2041-6520
Wydawca: Royal Society of Chemistry
DOI: 10.1039/c8sc05710a

pywindow : Automated Structural Analysis of Molecular Pores

Autorzy: Marcin Miklitz, Kim E. Jelfs
Opublikowane w: Journal of Chemical Information and Modeling, Numer 58/12, 2018, Strona(/y) 2387-2391, ISSN 1549-9596
Wydawca: American Chemical Society
DOI: 10.1021/acs.jcim.8b00490

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

Autorzy: Francesco Salerno, Beth Rice, Julia A. Schmidt, Matthew J. Fuchter, Jenny Nelson, Kim E. Jelfs
Opublikowane w: Physical Chemistry Chemical Physics, Numer 21/9, 2019, Strona(/y) 5059-5067, ISSN 1463-9076
Wydawca: Royal Society of Chemistry
DOI: 10.1039/c8cp07603k

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

Autorzy: Lukas Turcani; Andrew Tarzia; Filip T. Szczypiński; Kim E. Jelfs
Opublikowane w: J. Chem. Phys., 2021, ISSN 1089-7690
Wydawca: AIP Publishing
DOI: 10.1063/5.0049708

Conformational control of Pd 2 L 4 assemblies with unsymmetrical ligands

Autorzy: James E. M. Lewis, Andrew Tarzia, Andrew J. P. White, Kim E. Jelfs
Opublikowane w: Chemical Science, Numer 11/3, 2020, Strona(/y) 677-683, ISSN 2041-6520
Wydawca: Royal Society of Chemistry
DOI: 10.1039/c9sc05534g

Effect of [n]-Helicene Length on Crystal Packing

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

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

Autorzy: 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
Opublikowane w: Journal of the American Chemical Society, Numer 13, 2022, ISSN 0002-7863
Wydawca: American Chemical Society
DOI: 10.1021/jacs.2c07575

Orientational self-sorting in cuboctahedral Pd cages

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

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

Autorzy: 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
Opublikowane w: Science, 2020, ISSN 1095-9203
Wydawca: 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.

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

Organic Cage Dumbbells

Autorzy: Rebecca L. Greenaway, Valentina Santolini, Filip T. Szczypiński, Michael J. Bennison, Marc A. Little, Andrew Marsh, Kim E. Jelfs, Andrew I. Cooper
Opublikowane w: Chemistry – A European Journal, Numer 26/17, 2020, Strona(/y) 3718-3722, ISSN 0947-6539
Wydawca: John Wiley & Sons Ltd.
DOI: 10.1002/chem.201905623

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

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

Systematic exploration of accessible topologies of cage molecules via minimalistic models

Autorzy: Andrew Tarzia, Emma H. Wolpert, Kim E. Jelfs, Giovanni M. Pavan
Opublikowane w: Chemical Science, 2023, ISSN 2041-6539
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d3sc03991a

Integrating Computational and Experimental Workflows for Accelerated Organic Materials Discovery

Autorzy: Rebecca L. Greenaway, Kim E. Jelfs
Opublikowane w: Advanced Materials, Numer 33/11, 2021, Strona(/y) 2004831, ISSN 0935-9648
Wydawca: United Nations Industrial Developement Organization
DOI: 10.1002/adma.202004831

Pore topology analysis in porous molecular systems

Autorzy: Verity Anipa, Andrew Tarzia, Kim E. Jelfs, Eugeny V. Alexandrov, Matthew A. Addicoat
Opublikowane w: Royal Society Open Science, 2023, ISSN 2054-5703
Wydawca: The Royal Society
DOI: 10.1098/rsos.220813

Can we predict materials that can be synthesised?

Autorzy: Filip T. Szczypiński, Steven Bennett, Kim E. Jelfs
Opublikowane w: Chemical Science, Numer 12/3, 2021, Strona(/y) 830-840, ISSN 2041-6520
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d0sc04321d

Monographic books (1)

Computer Simulation of Porous Materials: Current Approaches and Future Opportunities

Autorzy: Kim E. Jelfs
Opublikowane w: Computer Simulation of Porous Materials: Current Approaches and Future Opportunities, 2021, ISBN 978-1-78801-900-2
Wydawca: Royal Society of Chmiestry
DOI: 10.1039/9781839163319

Non-peer reviewed articles (2)

Chemical design by artificial intelligence

Autorzy: Daniel H. Ess, Kim E. Jelfs, Heather J. Kulik
Opublikowane w: The Journal of Chemical Physics, 2022, ISSN 1089-7690
Wydawca: AIP
DOI: 10.1063/5.0123281

From alchemist to AI chemist (perspective)

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

Book chapters (1)

Artificial Intelligence Applied to the Prediction of Organic Materials

Autorzy: Steven Bennett, Andrew Tarzia, Martijn A. Zwijnenburg, Kim E. Jelfs
Opublikowane w: Machine Learning in Chemistry: The Impact of Artificial Intelligence, 2020
Wydawca: Royal Society of Chemistry