Zobrazeno 1 - 10
of 79
pro vyhledávání: '"Elizete Ventura"'
Autor:
Elizete Ventura, Gessenildo Pereira Rodrigues, Ezequiel Fragoso Vieira Leitão, Silmar Andrade do Monte
Publikováno v:
ACS Omega, Vol 9, Iss 32, Pp 34981-34989 (2024)
Externí odkaz:
https://doaj.org/article/620b634d8a964d01b00f778090cb4e38
Autor:
Silmar A. do Monte, Elizete Ventura
Publikováno v:
Química Nova, Vol 34, Iss 3, Pp 527-534 (2011)
Hartree's original ideas are described. Its connection with electrostatics can be explored in order to decrease the gap between teaching of Physics and Chemistry. As a consequence of its simplicity and connection with electrostatics, it is suggested
Externí odkaz:
https://doaj.org/article/6c451116c9624d1791af8ba37bce9208
Autor:
Arquimedes Mariano, Elizete Ventura, Silmar A. do Monte, Claudia F. Braga, Antônio B. Carvalho, Regiane C. M. U. Araújo, Otávio L. Santana
Publikováno v:
Química Nova, Vol 31, Iss 5, Pp 1243-1249 (2008)
Basic concepts that play an important role in some organic reactions are revisited in this paper, which reports a pedagogical experience involving undergraduate and graduate students. A systematic procedure has been applied in order to use widespread
Externí odkaz:
https://doaj.org/article/bffe4114aded48a89f9de69456367394
Publikováno v:
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, In press, ⟨10.1039/d3cp00247k⟩
Physical Chemistry Chemical Physics, In press, ⟨10.1039/d3cp00247k⟩
An active environment is any atomic or molecular system changing a chromophore's nonadiabatic dynamics compared to the isolated molecule. The action of the environment on the chromophore occurs by changing the potential energy landscape and triggerin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50dd1a61115f1c5d084b879110c4ece1
https://lirias.kuleuven.be/handle/20.500.12942/718458
https://lirias.kuleuven.be/handle/20.500.12942/718458
Autor:
Josene M. Toldo, Mariana Telles do Casal, Elizete Ventura, Silmar Andrade do Monte, Mario Barbatti
A complex environment is any atomic or molecular system changing a chromophore's nonadiabatic dynamics compared to the isolated molecule. The action of the environment on the chromophore occurs by changing the potential energy landscape and triggerin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d1930fd6cadebc4ff80ea89b57503dd7
https://doi.org/10.26434/chemrxiv-2023-fzzk1
https://doi.org/10.26434/chemrxiv-2023-fzzk1
Autor:
Ezequiel F. V. Leitão, Silmar A. do Monte, Mariana G Bezerra, Railton B. de Andrade, Elizete Ventura
Publikováno v:
The Journal of Physical Chemistry A. 125:8603-8614
The effect of water molecule on the excited states of CH3Cl(H2O), as compared to those of the isolated chloromethane, has been studied at the multireference configuration interaction with singles and doubles (MR-CISD), including extensivity correctio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2165fc32ee68b21ad2777ca9c20828c4
https://doi.org/10.1021/acs.jpca.1c05704
https://doi.org/10.1021/acs.jpca.1c05704
Publikováno v:
ChemPhysChem. 23
Organic molecules are a potential source of prebiotic chemistry in the interstellar medium (ISM). Methanol (MetOH) is a very important source of more complex molecules. H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f0e692cdd9b19872c1c5c82a823dc359
https://doi.org/10.1002/cphc.202200403
https://doi.org/10.1002/cphc.202200403
Publikováno v:
Physical Chemistry Chemical Physics. 23:5583-5595
Understanding the mechanism responsible for peroxides decomposition is essential to explain several biochemical processes. The mechanisms of the intrinsic reactions between the superoxide radical anion (O2˙-) and methyl, ethyl, and tert-butyl hydrop
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ee34cd426b007ab4d1069555a72152d1
https://doi.org/10.1039/d0cp05761d
https://doi.org/10.1039/d0cp05761d
Autor:
Silmar Do monte, Mario Barbatti, Elizete Ventura do Monte, Josene M. Toldo, Mariana Telles do Casal, José Maximiano Pinheiro
Publikováno v:
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, In press, ⟨10.1039/d2cp00686c⟩
Phys. Chem. Chem. Phys.
Physical Chemistry Chemical Physics, In press, ⟨10.1039/d2cp00686c⟩
Phys. Chem. Chem. Phys.
The heating of a chromophore due to internal conversion and its cooling down due to energy dissipation to the solvent are crucial phenomena to characterize molecular photoprocesses. In this work, we simulated the ab initio nonadiabatic dynamics of cy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5326faf288b1ab444461cab0260aeba2
https://zenodo.org/record/7754272
https://zenodo.org/record/7754272
Publikováno v:
International Journal of Quantum Chemistry. 122
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d072904c3ad480f426cbae6795368ac9
https://doi.org/10.1002/qua.26904
https://doi.org/10.1002/qua.26904