Zobrazeno 1 - 10
of 244
pro vyhledávání: '"Sébastien, Lebègue"'
Autor:
Basile Herzog, Alejandro Gallo, Felix Hummel, Michael Badawi, Tomáš Bučko, Sébastien Lebègue, Andreas Grüneis, Dario Rocca
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-7 (2024)
Abstract Density functional theory is the workhorse of materials simulations. Unfortunately, the quality of results often varies depending on the specific choice of the exchange-correlation functional, which significantly limits the predictive power
Externí odkaz:
https://doaj.org/article/ccc17babc74e485d9caca9d2e92ddaf0
Publikováno v:
Journal of Materials Research and Technology, Vol 18, Iss , Pp 2546-2551 (2022)
Spin-crossover has been intensively studied during the last past years due to the need to improve our understanding of the phenomenon and in the hope to exploit switching for data storage at the molecular level. Here we employ periodic spin polarized
Externí odkaz:
https://doaj.org/article/c9575bc8197a4dada902340b67a7902d
Akademický článek
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Autor:
Mohamed Barhoumi, Ali Abboud, Lamjed Debbichi, Moncef Said, Torbjörn Björkman, Dario Rocca, Sébastien Lebègue
Publikováno v:
Beilstein Journal of Nanotechnology, Vol 10, Iss 1, Pp 823-832 (2019)
Using density functional theory, we study the electronic properties of several halide monolayers. We show that their electronic bandgaps, as obtained with the HSE hybrid functional, range between 3.0 and 7.5 eV and that their phonon spectra are dynam
Externí odkaz:
https://doaj.org/article/ee352b988b6240b49b4c7c95c547e003
Autor:
Saly Hawila, Florian Massuyeau, Romain Gautier, Alexandra Fateeva, Sébastien Lebègue, Won June Kim, Gilles Ledoux, Adel Mesbah, Aude Demessence
Publikováno v:
Journal of Materials Chemistry B. 11:3979-3984
Thiol-ligand exchange to form either 1D luminescent or 2D non-emissive Ag(i)-based coordination polymers.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ca008a0c35ae9833ecbc2bacaa67e623
https://doi.org/10.1039/d3tb00537b
https://doi.org/10.1039/d3tb00537b
Publikováno v:
Beilstein Journal of Nanotechnology, Vol 8, Iss 1, Pp 1338-1344 (2017)
Phosphorene has recently attracted significant interest for applications in electronics and optoelectronics. Inspired by this material an ab initio study was carried out on new two-dimensional binary materials with a structure analogous to phosphoren
Externí odkaz:
https://doaj.org/article/c12316296944418b92d4baea8af0c0ae
Publikováno v:
The Journal of Physical Chemistry Letters. 13:7574-7582
Computational simulations have become of major interest to screen potential photocatalysts for optimal band edge positions which straddle the redox potentials. Unfortunately, these methods suffer from a difficulty in resolving the dynamic solvent res
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::510c30eebaf3cd15404f595ae2e05070
https://doi.org/10.1021/acs.jpclett.2c01808
https://doi.org/10.1021/acs.jpclett.2c01808
Publikováno v:
Frontiers in Chemistry, Vol 7 (2019)
To understand, and thereby rationally optimize photoactive interfaces, it is of great importance to elucidate the electronic structures and band alignments of these interfaces. For the first-principles investigation of these properties, conventional
Externí odkaz:
https://doaj.org/article/064d6a9a900d49f9948cabb8b0d72b8e
Autor:
Basile Herzog, Alejandro Gallo, Felix Hummel, Michael Badawi, Tomáš Bučko, Sébastien Lebègue, Andreas Grüneis, Dario Rocca
Density functional theory is the workhorse of materials simulations. Unfortunately, the quality of results often varies depending on the specific choice of the exchange-correlation functional, and this significantly limits the predictive power of thi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::34096b6a0758b26c99b10edf3e71a70a
https://doi.org/10.26434/chemrxiv-2023-mvsxn
https://doi.org/10.26434/chemrxiv-2023-mvsxn
Autor:
Mohamed Yassine Fatihi, Saber Gueddida, Abdellatif Hasnaoui, Sébastien Lebègue, Mariachiara Pastore
Publikováno v:
physica status solidi (b).
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9a07eae2e7e1398d24d4d4ae64dbfcca
https://doi.org/10.1002/pssb.202200611
https://doi.org/10.1002/pssb.202200611