Výsledky vyhledávání - "Régis T. Santiago"

The relativistic effects on the methane activation by gold(I) cations

Autor: Francisco B. C. Machado, Régis T. Santiago, Roberto L. A. Haiduke, R. M. Vichietti

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

The reactivity of gold has been investigated for a long time. Here, we performed an in-depth analysis of relativistic effects over the chemical kinetic properties of elementary reactions associated with methane activation by gold(I) cations, CH4 + Au

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bce7df4b64714501ba90172bf36dafc7
https://pubmed.ncbi.nlm.nih.gov/34241346

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Determination of molecular properties for moscovium halides (McF and McCl)

Autor: Régis T. Santiago, Roberto L. A. Haiduke

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

Advanced relativistic quantum chemistry calculations were used for the first time to provide accurate determinations of fundamental molecular properties for two moscovium halides (McX, X = F and Cl). The recommended values presented here were obtaine

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::406fb08b0402e06ba6aec8edcb7d2dee
https://doi.org/10.1007/s00214-020-2573-4

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Chemical kinetic properties of HNgF → HF + Ng (Ng = Ar, Kr, Xe, and Rn) reactions: An example of fortuitous cancelling of relevant relativistic effects

Autor: Roberto L. A. Haiduke, Régis T. Santiago

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

The relativistic effects on energetic quantities of the HNgF → HF + Ng (Ng = Ar, Kr, Xe, and Rn) reactions were evaluated by means of advanced four-component calculations with high-level electron correlation treatment and adequate relativistic basi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dc9b12cb11b90e56a9a5f8013b4b428c
https://doi.org/10.1016/j.molstruc.2021.131572

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How computational methods and relativistic effects influence the study of chemical reactions involving Ru-NO complexes?

Autor: Régis T. Santiago, Roberto L. A. Haiduke, Renato Pereira Orenha, Sérgio E. Galembeck

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

Two treatments of relativistic effects, namely effective core potentials (ECP) and all-electron scalar relativistic effects (DKH2), are used to obtain geometries and chemical reaction energies for a series of ruthenium complexes in B3LYP/def2-TZVP ca

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9f6203ec8ac9d763caa25b0f18cb03c6
https://doi.org/10.1002/jcc.24762

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Accurate nuclear quadrupole moment of ruthenium from the molecular method

Autor: Régis T. Santiago, Eriosvaldo F Gusmão, Roberto L. A. Haiduke

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

The nuclear electric quadrupole moment (NQM) of ruthenium was reevaluated by means of the molecular method. Therefore, four-component relativistic electronic structure calculations of the electric field gradient at the Ru nucleus in ruthenium monocar

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d42dcc71a599de81c63623c3185b9b68
https://pubmed.ncbi.nlm.nih.gov/31757158

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New Perspectives on the Role of Frontier Molecular Orbitals in the Study of Chemical Reactivity: A Review

Autor: Régis T. Santiago, Douglas Henrique Pereira, Teodorico C. Ramalho, Felipe A. La Porta, Danielle Rodrigues Garcia

Publikováno v: Revista Virtual de Química. 8:425-453

Molecular orbitals play a crucial role in the understanding of the chemical reactivity at the atomic level and are important descriptors for the rationalization of various chemical reactions. In this context, the molecular orbital concept stated by F

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::85c5d6b8003301044f82444f4c9679a5
https://doi.org/10.5935/1984-6835.20160032

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Accurate determination of the nuclear quadrupole moment of xenon from the molecular method

Autor: Guilherme A Canella, Régis T. Santiago, Roberto L. A. Haiduke

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

This study provides a new determination of the nuclear electric quadrupole moment (NQM) for 131 Xe, which is achieved by the molecular method. Dirac-Coulomb Coupled Cluster calculations with a Gaunt correction (DC+G-CC) of electric field gradients (E

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ddf18218481e878ac1015493384dafd

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