Zobrazeno 1 - 10
of 132
pro vyhledávání: '"Antonio Carlos Borin"'
Publikováno v:
Molecules, Vol 26, Iss 17, p 5191 (2021)
The photophysical relaxation mechanisms of 1-cyclohexyluracil, in vacuum and water, were investigated by employing the Multi-State CASPT2 (MS-CASPT2, Multi-State Complete Active-Space Second-Order Perturbation Theory) quantum chemical method and Dunn
Externí odkaz:
https://doaj.org/article/4afcf1a4d4784cc9b1d7e7d97fa33107
Publikováno v:
Química Nova, Vol 38, Iss 5, Pp 738-748 (2015)
The choice of the active space is a crucial step for a successful multiconfigurational quantum chemical calculation. In this work, hints are provided on how to choose the right active space, illustrating each step with real calculations. The examples
Externí odkaz:
https://doaj.org/article/406321ce1aec475d9ef3a02195c90c25
Autor:
Antonio Carlos Borin
Publikováno v:
Biblioteca Digital de Teses e Dissertações da USPUniversidade de São PauloUSP.
Esta tese tem como objetivo central a descrição teórica rigorosa da estrutura, de propriedades e da espectroscopia de alguns sistemas diatômicos. Como abordagem de cálculo ela se serve da metodologia interação de configurações na sua forma c
Autor:
Sarah E. Krul, Gustavo J. Costa, Sean J. Hoehn, Danillo Valverde, Leonardo M. F. Oliveira, Antonio Carlos Borin, Carlos E. Crespo‐Hernández
Publikováno v:
Photochemistry and Photobiology. 99:693-705
The guanine derivative, 5-aza-7-deazaguanine (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::612d4e2eb928ac60104ddd87426dd637
https://doi.org/10.1111/php.13688
https://doi.org/10.1111/php.13688
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
Rationalizing the photochemistry of nucleobases where an oxygen is replaced by a heavier atom is essential for applications that exploit near-unity triplet quantum yields. Herein, we report on the ultrafast excited-state deactivation mechanism of 6-s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b904e186c06cb67aee5a187968fc225d
https://pubmed.ncbi.nlm.nih.gov/35911449
https://pubmed.ncbi.nlm.nih.gov/35911449
Autor:
Danillo Valverde, Adalberto Vasconcelos Sanches de Araújo, Sylvio Canuto, Antonio Carlos Borin
Publikováno v:
The Journal of Physical Chemistry A. 124:6834-6844
The photophysical relaxation pathways of tzA, tzG, and tzI luminescent nucleobases were investigated with the MS-CASPT2 quantum-chemical method and double-ζ basis sets (cc-pVDZ) in gas and condensed phases (1,4-dioxane and water) with the sequential
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::85c6c10d9086547f418c7913a520e431
https://doi.org/10.1021/acs.jpca.0c03398
https://doi.org/10.1021/acs.jpca.0c03398
Autor:
Antonio Carlos Borin
Publikováno v:
Biblioteca Digital de Teses e Dissertações da USPUniversidade de São PauloUSP.
Foi projetado e construído um reator eletroquímico de bancada com a finalidade de simular a purificação de efluente industrial contendo íon metálico. As condições levadas em conta no projeto e nos testes de avaliação do reator eram baseadas
Autor:
Adalberto Vasconcelos Sanches de Araújo, Danillo Valverde, Sylvio Canuto, Antonio Carlos Borin
Publikováno v:
ChemPhotoChem. 3:916-924
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b3532447b2946397cc4b7e2f8dc293df
https://doi.org/10.1002/cptc.201900072
https://doi.org/10.1002/cptc.201900072
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 photochemical reaction path approach, the MS-CASPT2 quantum-chemical method, and double-ζ basis sets (cc-pVDZ) were used to study 9 H-8-azaguanine and 8 H-8-azaguanine relaxation pathways. Several potential energy hypersurfaces were characterize
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::917418543966937167952b45a4e801b9
https://doi.org/10.1021/acs.jpca.9b01397
https://doi.org/10.1021/acs.jpca.9b01397
Autor:
Sylvio Canuto, Sebastian Mai, Leticia González, Antonio Carlos Borin, Adalberto Vasconcelos Sanches de Araújo, Danillo Valverde
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 population and depopulation mechanisms leading to the lowest-lying triplet states of 2-Se-Thymine were studied at the MS-CASPT2/cc-pVDZ level of theory. Several critical points on different potential energy hypersurfaces were optimized, including
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8e189445eeb265f37909ca92f261aa95
https://pubmed.ncbi.nlm.nih.gov/33650609
https://pubmed.ncbi.nlm.nih.gov/33650609