Zobrazeno 1 - 10
of 26
pro vyhledávání: '"Yuri A. Aoto"'
Autor:
Paula Homem-de-Mello, Ana Clara Gonzalez de Souza, Diêgo U. Melo, Gabriel S. Mol, Jhonathan R. De Souza, Leonardo M. Carneiro, Maíra G. Nobrega, Mateus Zanotto, Raissa Lohanna G. Q. Corrêa, Hueder P. M. de Oliveira, Fernando H. Bartoloni, Yuri A. Aoto, Mauricio D. Coutinho-Neto, Ednilsom Orestes
Publikováno v:
Química Nova, Vol 48, Iss 3 (2024)
The history of the discovery, use, and development of dyes is closely linked to the history of humanity itself. Among the first records of human civilization are cave paintings made from, e.g., fruits, plants, minerals, and insects. Over the centurie
Externí odkaz:
https://doaj.org/article/f3d35a9fa59b47089796cd5e97c72a63
Autor:
Raissa Lohanna Gomes Quintino Corrêa, Matheus Morato Ferreira de Moraes, Kléber Thiago de Oliveira, Yuri Alexandre Aoto, Maurício Domingues Coutinho-Neto, Paula Homem-de-Mello
Publikováno v:
Journal of Molecular Modeling. 29
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dcdea3b20622e5163cbbf3cb1dfaf547
https://doi.org/10.1007/s00894-023-05560-1
https://doi.org/10.1007/s00894-023-05560-1
Publikováno v:
Journal of Molecular Graphics and Modelling. 122:108460
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e9512be61392bd57c1ab924df23ebe64
https://doi.org/10.1016/j.jmgm.2023.108460
https://doi.org/10.1016/j.jmgm.2023.108460
Autor:
Yuri Alexandre Aoto, Paula Homem-de-Mello, Matheus Morato F. de Moraes, Jhonathan Rosa de Souza
Publikováno v:
Physical Chemistry Chemical Physics. 22:23886-23898
In this article, we describe calculations on the absorption spectrum of cobalt(ii) porphyrin, using density functional (DFT) and multireference n-electron valence perturbation (NEVPT) theories. With these calculations, we describe the lowest-energy s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ce3e497eba0b884f23ef97fb889e561b
https://doi.org/10.1039/d0cp04699j
https://doi.org/10.1039/d0cp04699j
Publikováno v:
Proceeding Series of the Brazilian Society of Computational and Applied Mathematics.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a85c895cd91142a6ffd78a256e229a49
https://doi.org/10.5540/03.2021.008.01.0356
https://doi.org/10.5540/03.2021.008.01.0356
Publikováno v:
Journal of Chemical Theory and Computation. 15:2291-2305
The internally contracted multireference coupled-cluster (icMRCC) method is analyzed through third order in perturbation theory. Up to second order, the icMRCC perturbation expansion is equivalent to that of the standard Rayleigh-Schrödinger perturb
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cbe518faf3161804b85dea5aa45c673c
https://doi.org/10.1021/acs.jctc.8b01301
https://doi.org/10.1021/acs.jctc.8b01301
The set of all electronic states that can be expressed as a single Slater determinant forms a submanifold, isomorphic to the Grassmannian, of the projective Hilbert space of wave functions. We explored this fact by using tools of Riemannian geometry
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2f697a1105dfdc11d63190a7542d0c63
http://arxiv.org/abs/2012.05283
http://arxiv.org/abs/2012.05283
Autor:
Yuri Alexandre Aoto, J. R. de Souza, E. A. Takeuchi, R. L. G. Q. Corrêa, R. D. da Cunha, Maurício D. Coutinho-Neto, Paula Homem-de-Mello, M. M. F. de Moraes, E. M. C. de Lima, F. C. T Antonio, G. S. Mol
Publikováno v:
Anais do VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular.
From dye-sensitized solar cells to photodynamic therapy, the design of new photosensitizers involves different computational strategies. In this work, we present selected examples aiming at illustrating the limitations and advantages of each selected
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::135ccb7192efda1cab054e24d0485888
https://doi.org/10.21826/viiiseedmol2020-29
https://doi.org/10.21826/viiiseedmol2020-29
Publikováno v:
Theoretical Chemistry Accounts. 139
In multireference calculations on transition metal compounds, large active spaces including a second set of d orbitals are often used. However, with the increase in the system size and the complexity of the method, such calculations quickly become im
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c922dbd8ddc9a25ead7ffede7c6e4412
https://doi.org/10.1007/s00214-020-2584-1
https://doi.org/10.1007/s00214-020-2584-1
Autor:
Yuri Alexandre Aoto, Andreas Köhn
Publikováno v:
Physical Chemistry Chemical Physics. 18:30241-30253
We have constructed a new potential energy surface for the title reaction, based on the internally contracted multireference coupled-cluster method. The calculated barrier height is 1.59 ± 0.08 kcal mol−1. This value is much lower than that obtain
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a74a35500dca444f3ad60426cd682719
https://doi.org/10.1039/c6cp05782a
https://doi.org/10.1039/c6cp05782a