Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Bernardino Tirri"'
Publikováno v:
Journal of Organic Chemistry
Journal of Organic Chemistry, American Chemical Society, 2021, 86 (8), pp.5538-5545. ⟨10.1021/acs.joc.1c00058⟩
Journal of Organic Chemistry, American Chemical Society, 2021, 86 (8), pp.5538-5545. ⟨10.1021/acs.joc.1c00058⟩
The so-called protobranching phenomenon, that is the greater stability of branched alkanes with respect to their linear isomers, represents an interesting challenge for approaches based on density functional theory (DFT), since it requires a balanced
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::30b0e7bbec9e1fa99397f608d4dbf4d1
https://doi.org/10.1021/acs.joc.1c00058
https://doi.org/10.1021/acs.joc.1c00058
Autor:
Bernardino Tirri, Gabrielly Miyazaki, Olivier Baudouin, Christophe Coquelet, Alain Valtz, Céline Houriez, Carlo Adamo
Publikováno v:
Industrial and engineering chemistry research
Industrial and engineering chemistry research, American Chemical Society, 2021, 60 (5), pp.2314-2325. ⟨10.1021/acs.iecr.0c04276⟩
Industrial and engineering chemistry research, American Chemical Society, 2021, 60 (5), pp.2314-2325. ⟨10.1021/acs.iecr.0c04276⟩
The effect of key computational parameters of the quantum chemical approach underpinning the COSMO-SAC model is investigated, considering as target property the activity coefficients at infinite di...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b20e33f50d8be92eb85523a74563e99
https://doi.org/10.1021/acs.iecr.0c04276
https://doi.org/10.1021/acs.iecr.0c04276
Publikováno v:
Dyes and Pigments. 208:110826
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a26244ff878e55c5ca75e7b60c12a98a
https://doi.org/10.1016/j.dyepig.2022.110826
https://doi.org/10.1016/j.dyepig.2022.110826
Publikováno v:
The Journal of organic chemistry. 86(8)
The so-called protobranching phenomenon, that is the greater stability of branched alkanes with respect to their linear isomers, represents an interesting challenge for approaches based on density functional theory (DFT), since it requires a balanced
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::07fe6eb3065eda8467f15d845943982d
https://pubmed.ncbi.nlm.nih.gov/33822605
https://pubmed.ncbi.nlm.nih.gov/33822605
Autor:
Bernardino Tirri, Jérôme Gomar, Ilaria Ciofini, Alistar Ottochian, Carlo Adamo, Gloria Mazzone, Umberto Raucci
Publikováno v:
Journal of Computational Chemistry
Journal of Computational Chemistry, Wiley, 2021, 42 (15), pp.1054-1063. ⟨10.1002/jcc.26505⟩
Journal of Computational Chemistry, Wiley, 2021, 42 (15), pp.1054-1063. ⟨10.1002/jcc.26505⟩
International audience; The combination of a Monte Carlo (MC) sampling of the configurational space with time dependent-density functional theory (TD-DFT) to estimate vertical excitations energies has been applied to compute the absorption spectra of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::889dd9a961379f9ccc02ca092351ae67
https://hal.archives-ouvertes.fr/hal-03297211
https://hal.archives-ouvertes.fr/hal-03297211
Publikováno v:
RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry, Wiley, 2020, 120 (13), pp.e26233. ⟨10.1002/qua.26233⟩
Universidad de Alicante (UA)
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry, Wiley, 2020, 120 (13), pp.e26233. ⟨10.1002/qua.26233⟩
DH‐SVPD is a tailored atomic basis set originally developed to enhance the domain of applicability of double‐hybrid density functionals to large molecular systems in weak interactions. In combination with any density functional belonging to this
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2c812e5af0ea0792cc795ae8d86e3889
https://hdl.handle.net/10045/107019
https://hdl.handle.net/10045/107019
Autor:
Isaac Capone, Ana B. Muñoz-García, Bernardino Tirri, Aleksandar Matic, Michele Pavone, Sergio Brutti
Publikováno v:
J. Mater. Chem. A 8 (2020): 19641–19653. doi:10.1039/d0ta05350c
info:cnr-pdr/source/autori:Munoz-Garcia A.B.; Tirri B.; Capone I.; Matic A.; Pavone M.; Brutti S./titolo:Structural evolution of disordered LiCo1%2F3Fe1%2F3Mn1%2F3PO4in lithium batteries uncovered/doi:10.1039%2Fd0ta05350c/rivista:J. Mater. Chem. A/anno:2020/pagina_da:19641/pagina_a:19653/intervallo_pagine:19641–19653/volume:8
info:cnr-pdr/source/autori:Munoz-Garcia A.B.; Tirri B.; Capone I.; Matic A.; Pavone M.; Brutti S./titolo:Structural evolution of disordered LiCo1%2F3Fe1%2F3Mn1%2F3PO4in lithium batteries uncovered/doi:10.1039%2Fd0ta05350c/rivista:J. Mater. Chem. A/anno:2020/pagina_da:19641/pagina_a:19653/intervallo_pagine:19641–19653/volume:8
In this study we address the Li-ion de-insertion/insertion mechanisms from/into the lattice of the mixed olivine LiCo1/3Fe1/3Mn1/3PO4 (LCFMP). This mechanism is driven by a subtle interplay of structural, electronic and thermodynamic features. We aim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b2b81e26f466abd513d920f73a2cbbf3
Autor:
Tirri, Bernardino1 (AUTHOR), Ciofini, Ilaria1 (AUTHOR), Sancho‐García, Juan C.2 (AUTHOR), Adamo, Carlo1,3 (AUTHOR) carlo.adamo@chimieparistech.psl.eu, Brémond, Éric4 (AUTHOR) eric.bremond@u-paris.fr
Publikováno v:
International Journal of Quantum Chemistry. Jul2020, Vol. 120 Issue 13, p1-8. 8p.
Publikováno v:
RSC Advances; 2021, Vol. 11 Issue 42, p26073-26082, 10p
Autor:
Tirri, Bernardino, Mazzone, Gloria, Ottochian, Alistar, Gomar, Jerôme, Raucci, Umberto, Adamo, Carlo, Ciofini, Ilaria
Publikováno v:
Journal of Computational Chemistry; 6/5/2021, Vol. 42 Issue 15, p1054-1063, 10p