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Computational Molecular Materials Discovery

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Publications

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, Issue 10/47, 2018, Page(s) 22381-22388, ISSN 2040-3364
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, Issue 131/45, 2019, Page(s) 16421-16427, ISSN 0044-8249
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
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, Issue 9/45, 2018, Page(s) 8513-8527, ISSN 2041-6520
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, Issue 123/34, 2019, Page(s) 21011-21021, ISSN 1932-7447
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, Issue 58/12, 2018, Page(s) 2450-2459, ISSN 1549-9596
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, Issue 31/3, 2019, Page(s) 714-727, ISSN 0897-4756
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, Issue 10/19, 2019, Page(s) 4973-4984, ISSN 2041-6520
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, Issue 58/12, 2018, Page(s) 2387-2391, ISSN 1549-9596
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, Issue 21/9, 2019, Page(s) 5059-5067, ISSN 1463-9076
DOI: 10.1039/c8cp07603k