Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Lukas Turcani"'
Autor:
Filip T. Szczypiński, Rebecca L. Greenaway, Michael E. Briggs, Steven Bennett, Lukas Turcani, Kim E. Jelfs
Publikováno v:
Journal of Chemical Information and Modelling
Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling
Computation is increasingly being used to try to accelerate the discovery of new materials. One specific example of this is porous molecular materials, specifically porous organic cages, where the porosity of the materials predominantly comes from th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f97a70f891f021cc868462bf0ce3d67
http://hdl.handle.net/10044/1/90526
http://hdl.handle.net/10044/1/90526
Computational software workflows are emerging as all-in-one solutions to speed up the discovery of new materials.Many computational approaches require the generation of realistic structural models for property prediction and candidate screening. Howe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ef50ad56ba5ccee63a54e2272f1986c0
http://hdl.handle.net/10044/1/89807
http://hdl.handle.net/10044/1/89807
Autor:
Steven Bennett, Filip Szczypiński, Lukas Turcani, Michael Briggs, Rebecca L. Greenaway, Kim Jelfs
Computation is increasingly being used to try to accelerate the discovery of new materials. One specific example of this is porous molecular materials, specifically porous organic cages, where the porosity of the materials predominantly comes from th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::187728efbada5bd3c2eef2c62a0e3638
https://doi.org/10.26434/chemrxiv.14345729.v1
https://doi.org/10.26434/chemrxiv.14345729.v1
Autor:
Xiaoqun Zhou, Rhodri Williams, Clare P. Grey, Richard Malpass-Evans, Neil B. McKeown, Lukas Turcani, Tao Li, Zhiyu Fan, Andrew I. Cooper, Rui Tan, Barbara Primera Darwich, Anqi Wang, Qilei Song, Edward Jackson, Samantha Y. Chong, Evan Wenbo Zhao, Tao Liu, Nigel P. Brandon, Linjiang Chen, Chunchun Ye, Kim E. Jelfs
Publikováno v:
Nature Materials
Tan, R, Wang, A, Malpass-evans, R, Williams, R, Zhao, E W, Liu, T, Ye, C, Zhou, X, Darwich, B P, Fan, Z, Turcani, L, Jackson, E, Chen, L, Chong, S Y, Li, T, Jelfs, K E, Cooper, A I, Brandon, N P, Grey, C P, Mckeown, N B & Song, Q 2020, ' Hydrophilic microporous membranes for selective ion separation and flow-battery energy storage ', Nature Materials, vol. 19, pp. 195–202 . https://doi.org/10.1038/s41563-019-0536-8
Tan, R, Wang, A, Malpass-evans, R, Williams, R, Zhao, E W, Liu, T, Ye, C, Zhou, X, Darwich, B P, Fan, Z, Turcani, L, Jackson, E, Chen, L, Chong, S Y, Li, T, Jelfs, K E, Cooper, A I, Brandon, N P, Grey, C P, Mckeown, N B & Song, Q 2020, ' Hydrophilic microporous membranes for selective ion separation and flow-battery energy storage ', Nature Materials, vol. 19, pp. 195–202 . https://doi.org/10.1038/s41563-019-0536-8
Membranes with fast and selective ion transport are widely used for water purification and devices for energy conversion and storage including fuel cells, redox flow batteries and electrochemical reactors. However, it remains challenging to design co
Publikováno v:
Chemistry of Materials
CHEMISTRY OF MATERIALS
CHEMISTRY OF MATERIALS
We use machine learning to predict shape persistence and cavity size in porous organic cages. The majority of hypothetical organic cages suffer from a lack of shape persistence and as a result lack intrinsic porosity, rendering them unsuitable for ma
Autor:
Andrew I. Cooper, Lukas Turcani, Enrico Berardo, Ben M. Alston, Kim E. Jelfs, Marcin Miklitz, Michael E. Briggs, Rebecca L. Greenaway, Rob Clowes, Michael J. Bennison
Publikováno v:
NANOSCALE
Nanoscale
Nanoscale
A completely unsymmetrical porous organic cage was synthesized from a C2v symmetrical building block that was identified by a computational screen. The cage was formed through a 12-fold imine condensation of a tritopic C2v symmetric trialdehyde with
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50c6f346dce62f79a6c8995d90e67df5
http://hdl.handle.net/10044/1/66448
http://hdl.handle.net/10044/1/66448
Autor:
Edward Jackson, Linjiang Chen, Clare P. Grey, Neil B. McKeown, Tao Liu, Xiaoqun Zhou, Kim E. Jelfs, Rhodri Williams, Chunchun Ye, Anqi Wang, Nigel P. Brandon, Tao Li, Andrew I. Cooper, Barbara Primera Darwich, Samantha Y. Chong, Richard Malpass-Evans, Rui Tan, Qilei Song, Lukas Turcani, Zhiyu Fan, Evan Wenbo Zhao
Publikováno v:
Nature Materials. 19:251-251
Publikováno v:
Chemical Science
An evolutionary algorithm is developed and used to search for shape persistent porous organic cages.
The chemical and structural space of possible molecular materials is enormous, as they can, in principle, be built from any combination of organ
The chemical and structural space of possible molecular materials is enormous, as they can, in principle, be built from any combination of organ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c397a8f9e78cb0132a2c65103f12bf3d
https://doi.org/10.26434/chemrxiv.6954557.v1
https://doi.org/10.26434/chemrxiv.6954557.v1
Autor:
Ben M. Alston, Lukas Turcani, Andrew I. Cooper, Catherine M. Aitchison, Liam Wilbraham, Enrico Berardo, Martijn A. Zwijnenburg, Kim E. Jelfs, Reiner Sebastian Sprick
Publikováno v:
JOURNAL OF MATERIALS CHEMISTRY A
The hydrogen evolution activity of a polymeric photocatalyst was maximised by co-polymerisation, using both experimental and computational screening, for a family of 1,4-phenylene/2,5-thiophene co-polymers. The photocatalytic activity is the product
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::726536032af7e32b80caa33c204b22f7
http://livrepository.liverpool.ac.uk/3022406/1/Draft_JMCA_unlinked_RS-2.doc
http://livrepository.liverpool.ac.uk/3022406/1/Draft_JMCA_unlinked_RS-2.doc
We propose a general high-throughput virtual screening approach for the optical and electronic properties of conjugated polymers. This approach makes use of the recently developed xTB family of low-computational-cost density functional tight-binding
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf9309e1b255056ca5a1115e57317f82
https://doi.org/10.26434/chemrxiv.6181841.v2
https://doi.org/10.26434/chemrxiv.6181841.v2