Zobrazeno 1 - 10
of 29
pro vyhledávání: '"João Paulo Gobbo"'
Autor:
João Paulo Gobbo
Publikováno v:
Biblioteca Digital de Teses e Dissertações da USPUniversidade de São PauloUSP.
Neste trabalho, métodos ab initio multiconfiguracionais de alto nível com extenso conjunto base e inclusão de correções relativísticas foram empregados para estudar vários sistemas diatômicos contendo metais de transição. As abordagens de T
Autor:
João Paulo Gobbo
Publikováno v:
Biblioteca Digital de Teses e Dissertações da USPUniversidade de São PauloUSP.
Neste trabalho, métodos ab initio multiconfiguracionais de alto nível foram empregados para estudar as estruturas eletrônicas e as ligações químicas de vários estados eletrônicos de dois monocarbetos de metais de transição do período 3d: M
Autor:
João Paulo Gobbo, Antonio Carlos Borin
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
The photophysics of 8-azaadenine (8-AA) has been studied with the CASPT2//CASSCF protocol and ANO-L double-ζ basis sets. Stationary equilibrium structures, surface crossings, minimum energy paths, and linear interpolations have been used to study po
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa230183bf1fcfa2671bd76d5a73fb79
https://doi.org/10.1021/jp3091599
https://doi.org/10.1021/jp3091599
Autor:
Antonio Carlos Borin, Juan José Serrano-Pérez, Daniel Roca-Sanjuán, Pedro B. Coto, Vicenta Sauri, Luis Serrano-Andrés, João Paulo Gobbo, Manuela Merchán, Roland Lindh, Marcus Lundberg
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
Proton/hydrogen-transfer processes have been broadly studied in the past 50 years to explain the photostability and the spontaneous tautomerism in the DNA base pairs. In the present study, the CASSCF/CASPT2 methodology is used to map the two-dimensio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::49fd0cbef44be79372c189fd94d0300e
https://doi.org/10.1021/ct3006166
https://doi.org/10.1021/ct3006166
Autor:
João Paulo Gobbo, Luis Serrano-Andrés, Daniel Roca-Sanjuán, Vicenta Sauri, Antonio Carlos Borin, Manuela Merchán
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
In this contribution, the multiconfigurational second-order perturbation theory method based on a complete active space reference wave function (CASSCF/CASPT2) is applied to study all possible single and double proton/hydrogen transfers between the n
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a7d6d00b235bb3fa98a52eadfeaa735f
https://doi.org/10.1021/jp300583h
https://doi.org/10.1021/jp300583h
Autor:
João Paulo Gobbo, Antonio Carlos Borin
Publikováno v:
International Journal of Quantum Chemistry. 111:1306-1315
The electronic structure and chemical bonding of the ground and low-lying Λ − S and Ω states of Ta2 were investigated at the multiconfiguration second-order perturbation theory (CASSCF//CASPT2) level. The ground state of Ta2 is computed to be a X
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cacde314878bb7de8a7c712fe6c5c60a
https://doi.org/10.1002/qua.22565
https://doi.org/10.1002/qua.22565
Autor:
João Paulo Gobbo, Antonio Carlos Borin
Publikováno v:
International Journal of Quantum Chemistry. 111:3362-3370
Multiconfigurational second-order perturbation theory (CASSCF//CASPT2) and quadruple-ζ ANO-RCC basis sets were employed to investigate the ground and low-lying electronic states of MoB and MoB+. Spectroscopic constants, potential energy curves, wave
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::134d5f5fb656137b492de34b3b7ef94d
https://doi.org/10.1002/qua.22963
https://doi.org/10.1002/qua.22963
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
The electronic structure of the lowest-lying electronic states of W-2 were investigated at the CASPT2 level. The ground state is a X-1 Sigma(+)(g) state, followed by the a(3)Delta(u), b(3)Sigma(+)(u) and A(1)Delta(u) electronic states. Seven low-lyin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9796c8e49bcab90551a1136dc57bafb1
https://doi.org/10.1016/j.cplett.2010.03.022
https://doi.org/10.1016/j.cplett.2010.03.022
Publikováno v:
Molecular Physics. 107:1035-1040
Multiconfiguration second-order perturbation theory, including relativistic effects and spin–orbit coupling, has been employed to investigate the nature of the chemical bonding in the ground state of Tc2 and Re2. The Tc2 ground state is found to be
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::797a5bc1e3e169f708d55c59c593ea88
https://doi.org/10.1080/00268970802712555
https://doi.org/10.1080/00268970802712555
Autor:
João Paulo Gobbo, Antonio Carlos Borin
Publikováno v:
The Journal of Physical Chemistry A. 112:4394-4398
The low-lying X 1 Σ + , a 3 Δ, A 1 Δ, b 3 Σ + , B 1 Π, c 3 Π, C 1 Φ, D 1 Σ + , E 1 Π, d 3 Φ, and e 3 Π electronic states of RhB have been investigated at the ab initio level, using the multistate multiconfigurational second-order perturbat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c5842d4b5278139967c41578452423db
https://doi.org/10.1021/jp710710z
https://doi.org/10.1021/jp710710z