Zobrazeno 1 - 10
of 273
pro vyhledávání: '"J. Probert"'
Publikováno v:
Scientific Reports, Vol 13, Iss 1, Pp 1-13 (2023)
Abstract We have developed a high-throughput computational method to predict the superconducting transition temperature in stable hexagonal M $$_2$$ 2 AX phases, and applied it to all the known possible choices for M (M: Sc, Ti, V, Cr, Mn, Fe, Y, Zr,
Externí odkaz:
https://doaj.org/article/2c8210afdd2a484f80c5903fc7655dd3
Publikováno v:
Scientific Reports, Vol 12, Iss 1, Pp 1-10 (2022)
Abstract A high-throughput computational method is used to predict 39 new superconductors in the Ti-based M $$_2$$ 2 AX phases, and the best candidates are then studied in more detail using density functional theory electron–phonon coupling calcula
Externí odkaz:
https://doaj.org/article/8d7ee32c4d7f4db58d082083edb90fa0
Publikováno v:
Magnetochemistry, Vol 9, Iss 2, p 42 (2023)
The effect of structural relaxations on the magnetocrystalline anisotropy energy (MAE) was investigated by using density functional theory (DFT). The theory of the impact of magnetostructural coupling on the MAE was discussed, including the effects o
Externí odkaz:
https://doaj.org/article/bc8e0ef9d24741409b99ce05a65752da
Autor:
Alessandra Frau, Umer Z. Ijaz, Rachael Slater, Daisy Jonkers, John Penders, Barry J. Campbell, John G. Kenny, Neil Hall, Luca Lenzi, Michael D. Burkitt, Marieke Pierik, Alistair C. Darby, Christopher S. J. Probert
Publikováno v:
Gut Microbes, Vol 13, Iss 1 (2021)
The etiology of Crohn’s disease (CD) is multifactorial. Bacterial and fungal microbiota are involved in the onset and/or progression of the disease. A bacterial dysbiosis in CD patients is accepted; however, less is known about the mycobiome and th
Externí odkaz:
https://doaj.org/article/a5136c0e2fd0425fa3c6145f461cf2a1
Publikováno v:
Scientific Reports. 13
We have developed a high-throughput computational method to predict the superconducting transition temperature in stable hexagonal M$$_2$$ 2 AX phases, and applied it to all the known possible choices for M (M: Sc, Ti, V, Cr, Mn, Fe, Y, Zr, Nb, Mo, L
We have developed a high-throughput computational method to predict the superconducting transition temperature in stable hexagonal M2AX phases and applied it to all the known possible choices for M (M: Sc, Ti, V, Cr, Mn, Fe, Y, Zr, Nb, Mo, Lu, Hf and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ac932e5023c8efe68952aaca7be36e76
https://doi.org/10.21203/rs.3.rs-2569477/v1
https://doi.org/10.21203/rs.3.rs-2569477/v1
Akademický článek
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Autor:
Thomas W. Keal, Alin-Marin Elena, Alexey A. Sokol, Karen Stoneham, Matt I. J. Probert, Clotilde S. Cucinotta, David J. Willock, Andrew J. Logsdail, Andrea Zen, Phil J. Hasnip, Ian J. Bush, Matthew Watkins, Dario Alfe, Chris-Kriton Skylaris, Basile F. E. Curchod, Qiong Cai, Scott M. Woodley
Publikováno v:
Computing in Science & Engineering. 24:36-45
Progression of computational resources towards exascale computing makes possible simulations of unprecedented accuracy and complexity in the fields of materials and molecular modelling (MMM), allowing high fidelity in silico experiments on complex ma
Publikováno v:
Australian Journal of Forensic Sciences. :1-18
Publikováno v:
Scientific Reports. 12
A high-throughput computational method is used to predict 39 new superconductors in the Ti-based M$$_2$$ 2 AX phases, and the best candidates are then studied in more detail using density functional theory electron–phonon coupling calculations. The