Zobrazeno 1 - 10
of 54
pro vyhledávání: '"Ana Paula, de Lima Batista"'
Autor:
Renato Salviato Cicolani, Antonio Gustavo Sampaio de Oliveira-Filho, Ana Paula de Lima Batista, Grégoire Jean-François Demets
Publikováno v:
Journal of Inclusion Phenomena and Macrocyclic Chemistry. 103:81-87
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0eedc45873cec2ba392ef0a99680f1de
https://doi.org/10.1007/s10847-023-01179-0
https://doi.org/10.1007/s10847-023-01179-0
Publikováno v:
ACS Omega, Vol 2, Iss 1, Pp 299-307 (2017)
Externí odkaz:
https://doaj.org/article/aba7547c3a0f4010a7e76562f3dea957
Publikováno v:
Química Nova, Vol 39, Iss 1, Pp 118-122 (2016)
This study proposes an activity to introduce scientific programming. In particular, the multidisciplinary concepts of scientific programming, quantum mechanics, and spectroscopy are presented in the study of the electronic spectrum of the I2 molecule
Externí odkaz:
https://doaj.org/article/08d4aed70d0b47c4a4da89199fa297ce
Autor:
Douglas Braz Gonçalves Mateus, Ana Paula de Lima Batista, Sâmya da Silva Souza, Grégoire Jean-François Demets, Sofia Nikolaou
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 292:122420
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f767815bf146f71329da97ebaac8efa8
https://doi.org/10.1016/j.saa.2023.122420
https://doi.org/10.1016/j.saa.2023.122420
Autor:
Ataualpa A. C. Braga, Bassim Mounssef, Ana Paula de Lima Batista, Lucas Welington de Lima, Sara Figueirêdo de Alcântara Morais
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 work the H2 adsorption at a Cu(I)-SSZ-13 exchanged zeolite was theoretically investigated. A systematic cluster approach was used and different density functionals (B3LYP, B3LYP-D3(BJ), M06L, PBE, PBE-D3(BJ) and ωB97XD) and a def2-SVP basis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0c511b3c3a0b763d7cac925f5d858c82
https://doi.org/10.1039/d1cp00422k
https://doi.org/10.1039/d1cp00422k
Publikováno v:
The journal of physical chemistry. A. 126(13)
Computational modeling at the DLPNO-CCSD(T)/CBS//M06-L/def2-TZVP level of theory was used to propose four different iron catalysts whose structures were inspired on the [Fe]-hydrogenase active site: [Fe(
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::732098c17aacc2569830b3f20871ee11
https://pubmed.ncbi.nlm.nih.gov/35345882
https://pubmed.ncbi.nlm.nih.gov/35345882
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::79b28a381e9773a1e0101ba24d26030f
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::27f69262dc4c37720743af20661f980a
Autor:
Renato Salviato Cicolani, Antonio G. S. de Oliveira-Filho, Grégoire Jean-François Demets, Ana Paula de Lima Batista
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
Methyl-bambus[6]uril may form a variety of inclusion compounds, especially with anionic species. This communication reports the formation of the non-classical [I2Cl]− interhalide ion when chloride-bearing methyl-bambus[6]uril interacts with iodine,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b763ccd42b0595cc96333b9d0f3a5f9
https://doi.org/10.1039/c9nj05352b
https://doi.org/10.1039/c9nj05352b
Autor:
Renato L. T. Parreira, Maurício J. Piotrowski, Antonio Gustavo Sampaio de Oliveira Filho, Nelson H. Morgon, Giovanni F. Caramori, Renato Pereira Orenha, Graziele Cappato Guerra Silva, Vanessa Borges da Silva, Ana Paula de Lima Batista, Saulo Samuel Pereira Furtado
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
Nitric oxide (NO) is an important endogenously produced molecule. Ruthenium–NO tetraamine complexes appear as model structures to investigate the control of nitric oxide bioavailability. NO release typically occurs through the trans-[RuII(NH3)4Ltra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4dbda9beaecf1bb5dac1a6e048f8e159
https://doi.org/10.1039/d0nj01340d
https://doi.org/10.1039/d0nj01340d