Zobrazeno 1 - 10
of 194
pro vyhledávání: '"Graeme M, Day"'
Autor:
Shiyue Yang, Graeme M. Day
Publikováno v:
Communications Chemistry, Vol 5, Iss 1, Pp 1-13 (2022)
Current crystal structure prediction methods for anticipating polymorphism are lacking in their ability to provide information on the depth of each energy minimum and the possible transition paths and energy barriers between polymorph structures. Her
Externí odkaz:
https://doaj.org/article/2e58521eb768455993fef1001682a5cd
Autor:
Chengxi Zhao, Linjiang Chen, Yu Che, Zhongfu Pang, Xiaofeng Wu, Yunxiang Lu, Honglai Liu, Graeme M. Day, Andrew I. Cooper
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-11 (2021)
Energy–structure–function (ESF) maps can facilitate functional materials discovery. Here the authors provide a protocol for the digital navigation of ESF maps, as demonstrated for hydrogen-bonded organic frameworks constructed from triptycene- an
Externí odkaz:
https://doaj.org/article/71f8b2e397da4bf38a2657164a8ccaf3
Publikováno v:
Crystal Growth & Design. 23:273-288
Mixed crystals result when components of the structure are randomly replaced by analogues in ratios that can be varied continuously over certain ranges. Mixed crystals are useful because their properties can be adjusted by increments, imply by alteri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50e7bcc928faea4eb841069fc925c727
https://doi.org/10.1021/acs.cgd.2c00992
https://doi.org/10.1021/acs.cgd.2c00992
Publikováno v:
MRS Bulletin. 47:1054-1062
The field of crystal structure prediction (CSP) has changed dramatically over the past decade and methods now exist that will strongly influence the way that new materials are discovered, in areas such as pharmaceutical materials and the discovery of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a09d6142bd3d12e77d42817c4b40626
https://doi.org/10.1557/s43577-022-00434-y
https://doi.org/10.1557/s43577-022-00434-y
Autor:
Anna G. Slater, Paul S. Reiss, Angeles Pulido, Marc A. Little, Daniel L. Holden, Linjiang Chen, Samantha Y. Chong, Ben M. Alston, Rob Clowes, Maciej Haranczyk, Michael E. Briggs, Tom Hasell, Graeme M. Day, Andrew I. Cooper
Publikováno v:
ACS Central Science, Vol 3, Iss 7, Pp 734-742 (2017)
Externí odkaz:
https://doaj.org/article/e47a95287b0346bc924ee5714525bcb9
Autor:
Caitlin E. Shields, Xue Wang, Thomas Fellowes, Rob Clowes, Linjiang Chen, Graeme M. Day, Anna G. Slater, John W. Ward, Marc A. Little, Andrew I. Cooper
Publikováno v:
Angewandte Chemie International Edition.
Hydrogen-bonded organic frameworks (HOFs) with low densities and high porosities are rare and challenging to design because most molecules have a strong energetic preference for close packing. Crystal structure prediction (CSP) can rank the crystal p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09da84aead68d327a837c10ae360979a
https://doi.org/10.1002/anie.202303167
https://doi.org/10.1002/anie.202303167
Publikováno v:
Journal of the American Chemical Society, 144 (16)
Determination of the three-dimensional atomic-level structure of powdered solids is one of the key goals in current chemistry. Solid-state NMR chemical shifts can be used to solve this problem, but they are limited by the high computational cost asso
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ac3592303bb1913ad916a42a39cdfab
https://doi.org/10.1021/jacs.1c13733
https://doi.org/10.1021/jacs.1c13733
Autor:
Megan O’Shaughnessy, Peter R. Spackman, Marc A. Little, Luca Catalano, Alex James, Graeme M. Day, Andrew I. Cooper
Publikováno v:
Chemical Communications. 58:13254-13257
A porous molecular crystal (TSCl) was found to crystallize from solution during the synthesis of tetrakis(4-sulfophenylmethane) from dichloromethane and water. Crystal structure prediction (CSP) allowed us to understand the driving force behind the f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2d5040b768e47b228c71e2ea45ac61f6
https://doi.org/10.1039/d2cc04682b
https://doi.org/10.1039/d2cc04682b
Autor:
Patrick W. V. Butler, Graeme M. Day
Crystal structure prediction is becoming an increasingly valuable tool for assessing polymorphism of crystalline molecular compounds, yet invariably it overpredicts the number of polymorphs. One of the causes for this overprediction is in neglecting
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::88017d74c7946d6b3781a66d2ef082ec
https://doi.org/10.26434/chemrxiv-2022-jmd78
https://doi.org/10.26434/chemrxiv-2022-jmd78
Autor:
Qiang Zhu, Jay Johal, Daniel E. Widdowson, Zhongfu Pang, Boyu Li, Christopher M. Kane, Vitaliy Kurlin, Graeme M. Day, Marc A. Little, Andrew I. Cooper
Publikováno v:
Journal of the American Chemical Society. 144(22)
Mesoporous molecular crystals have potential applications in separation and catalysis, but they are rare and hard to design because many weak interactions compete during crystallization, and most molecules have an energetic preference for close packi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bcefcc0e90dc739d2a29ec269ed8e384
https://pubmed.ncbi.nlm.nih.gov/35634799
https://pubmed.ncbi.nlm.nih.gov/35634799