Zobrazeno 1 - 10
of 38
pro vyhledávání: '"Pedro A. M. Vazquez"'
Autor:
Thiago C. F. Gomes, João Viçozo da Silva Jr., Luciano N. Vidal, Pedro A. M. Vazquez, Roy E. Bruns
Publikováno v:
Química Nova, Vol 31, Iss 7, Pp 1750-1754 (2008)
The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented. The atomic charges and dipoles from the Quantum Theory of Atoms in M
Externí odkaz:
https://doaj.org/article/2a145759e7944913a2e7f2baaeadfb37
Autor:
Luciano N. Vidal, Pedro A. M. Vazquez
Publikováno v:
Química Nova, Vol 26, Iss 4, Pp 507-511 (2003)
Externí odkaz:
https://doaj.org/article/adbfd512b318428894d254a49d79eea1
Publikováno v:
Química Nova, Vol 25, Iss 3, Pp 465-469 (2002)
Externí odkaz:
https://doaj.org/article/152c84de0c404fab97b52d273514c64f
Autor:
Pedro A. M. Vazquez
Publikováno v:
Química Nova, Vol 25, Iss 1, Pp 117-122 (2002)
Externí odkaz:
https://doaj.org/article/39d8e8dd82904f2093a09f4df2dfaeda
Autor:
Felipe S. S. Schneider, Pedro A. M. Vazquez, Giovanni F. Caramori, Germano Heinzelmann, Thiago F. da Conceição, Maria I. Felisberti, Jeffry Setiadi
Publikováno v:
Computational and Theoretical Chemistry. 1147:13-19
Aniline aminolysis reaction of pyromellitic (PMDA) and 1,4,5,8-naphthalenetetracarboxylic (NTDA) dianhydrides is investigated by means of density functional theory (BP86-D3(BJ)/def2-TZVP). The concerted mechanism is shown to be more favorable for bot
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::588f442ba4a6082d5ff3218f98ed7e85
https://doi.org/10.1016/j.comptc.2018.11.008
https://doi.org/10.1016/j.comptc.2018.11.008
Autor:
Leonardo De Boni, Cristina A. Barboza, Teresa D. Z. Atvars, José Carlos Germino, D. L. Silva, Marcelo G. Vivas, Pedro A. M. Vazquez, Ruben D. Fonseca, Cleber Renato Mendonça
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 first-order hyperpolarizability of π-conjugated organic molecules is of particular interest for the fabrication of electro-optical modulators. Thus, we investigated the relationship between the molecular structure and the incoherent second-order
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::39171c7dab0f5bc74e7266b8371e644d
Autor:
Pedro A. M. Vazquez, Rodrigo A. Mendes, E.H.N.S. Thaines, Bruno Rodrigues Fazolo, R.G. Freitas, Franklin Ferraro, Romildo Jerônimo Ramos, Cristina A. Barboza, Gabriel L. C. de Souza, Anderson Martinez Santana, José Carlos Germino
Publikováno v:
Journal of Advanced Research
Journal of Advanced Research, Vol 9, Iss C, Pp 27-33 (2018)
Journal of Advanced Research, Vol 9, Iss C, Pp 27-33 (2018)
Graphical abstract
The effect of the coordination of a Ni(II) ion on the electronic and magnetic properties of the ligand salophen were experimentally and theoretically evaluated. The complex [Ni(salophen)] was synthesized and characterized thro
The effect of the coordination of a Ni(II) ion on the electronic and magnetic properties of the ligand salophen were experimentally and theoretically evaluated. The complex [Ni(salophen)] was synthesized and characterized thro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6047b7ea8500570a31eb9339d327a017
http://europepmc.org/articles/PMC6057394
http://europepmc.org/articles/PMC6057394
Autor:
José Carlos Germino, Pedro A. M. Vazquez, Luís Gustavo Teixeira Alves Duarte, Fernando Júnior Quites, Teresa D. Z. Atvars, Cristina A. Barboza
Publikováno v:
Journal of Luminescence. 184:268-272
Due to the occurrence of excited intramolecular proton transfer (ESIPT) in salicylidenes, in this article the photoacidity of the N-salicylidene-5-chloroaminopyridine (sal-5-Cl-py) was evaluated by electronic absorption and fluorescence spectroscopy.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f7bb9f6d868a9a879b471469c9dcfe64
https://doi.org/10.1016/j.jlumin.2016.12.045
https://doi.org/10.1016/j.jlumin.2016.12.045
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 245:118891
Accurate calculation of molecular polarizabilities and Raman intensities required high-level correlated wave functions (CCSD) and large basis set with the inclusion of electronic correlation within experimental precision. These requirements, in terms
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b7e1db70f0d47b546aa6e71acf87e4ef
https://doi.org/10.1016/j.saa.2020.118891
https://doi.org/10.1016/j.saa.2020.118891
Autor:
Fernando Júnior Quites, Cristina A. Barboza, José Carlos Germino, Pedro A. M. Vazquez, Teresa D. Z. Atvars
Publikováno v:
The Journal of Physical Chemistry C. 119:27666-27675
In this study, the photophysical properties of N-salycilidene-5-chloroaminopyridine were evaluated. This molecule presented dual emission from the keto* and enol* species, depending on the solvent used (DMSO or methanol in the absence and presence of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a60bd8a6a598160b08032790da073994
https://doi.org/10.1021/acs.jpcc.5b07790
https://doi.org/10.1021/acs.jpcc.5b07790