Výsledky vyhledávání - "Francisco Elias Jorge"

Akademický článek

Estrutura e propriedades da difenil-4-amina sulfonato de sódio: um dopante de filmes condutores

Autor: José Maria Pires, Francisco Elias Jorge, Luiz Carlos Machado, Antonio Augusto Lopes Marins

Publikováno v: Química Nova, Vol 29, Iss 5, Pp 977-982 (2006)

This work contains the theoretical simulation of the conformation of diphenyl-4-amine sodium sulphonate (DASNa) and correlates its geometry with conductivity, showing that the conductivity increases as the molecule becomes more planar. The solvent ef

Externí odkaz: https://doaj.org/article/f04b0458537a46ac943abe3a5b18a950

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ZORA Gaussian basis sets for Fr, Ra, and Ac

Autor: Antônio Canal Neto, Francisco Elias Jorge, Thieberson Gomes

Publikováno v: Journal of molecular modeling. 28(10)

Segmented all-electron basis sets of double and triple zeta valence qualities plus polarization functions (DZP and TZP) for the elements Fr, Ra, and Ac to be used with the zeroth-order regular approximation (ZORA) were presented. These sets were cons

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8880b52caf87d7fb3d243c36629a84e2
https://pubmed.ncbi.nlm.nih.gov/36171413

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ZORA all-electron double zeta basis sets for the elements from H to Xe: application in atomic and molecular property calculations

Autor: Amanda Z. de Oliveira, Antônio Canal Neto, Giuseppi Gava Camiletti, Francisco Elias Jorge

Publikováno v: Journal of Molecular Modeling. 27

From the segmented all-electron basis set of double zeta valence quality plus polarization functions (DZP) for the elements from H to Xe, the zeroth-order regular approximation (ZORA) is used to generate a DZP-ZORA basis set, i.e., the contraction co

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d55c99f5dd551351e76de684e3eb7039
https://doi.org/10.1007/s00894-021-04847-5

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All-electron basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides: application in calculations of atomic and molecular properties

Autor: I. B. Ferreira, Francisco Elias Jorge, C.T. Campos

Publikováno v: Journal of Molecular Modeling. 26

Non-relativistic and Douglas-Kroll-Hess (DKH) basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides are generated. These sets are appropriated to describe electrons away from the nuclei. Using the DKH augmented sets along wi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8a1b01925fefc21ff44ddf8123182f83
https://doi.org/10.1007/s00894-020-04365-w

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A new method for optimizing a set of nonlinear parameters: application in total Hartree–Fock atomic energy calculations

Autor: Antônio Canal Neto, Francisco Elias Jorge

Publikováno v: Theoretical Chemistry Accounts. 139

A new method for optimizing a set of numerical parameters is presented. This method does not depend on prior knowledge of the goal function and of its derivatives. Besides, it is robust and does not require any other method to achieve result near the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::53bd1270c05764f1c05af507bc6c4abe
https://doi.org/10.1007/s00214-020-02593-0

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ZORA double zeta basis sets for fifth row elements: Application in studies of electronic structures of atoms and molecules

Autor: Giuseppi Gava Camiletti, A.Z. de Oliveira, Francisco Elias Jorge, R. Centoducatte

Publikováno v: Computational and Theoretical Chemistry. 1207:113511

Segmented all-electron basis set of double zeta valence quality plus polarization functions (DZP) to be used with the zero-order regular approximation (ZORA) scalar relativistic Hamiltonian was developed for the elements Cs, Ba, La, and from Hf to Rn

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2288f60a687364e0ef46e707343ec0bf
https://doi.org/10.1016/j.comptc.2021.113511

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All-electron triple zeta basis sets for ZORA calculations: Application in studies of atoms and molecules

Autor: A.Z. de Oliveira, Francisco Elias Jorge, I. B. Ferreira, A. Canal Neto

Publikováno v: Chemical Physics Letters. 771:138548

Segmented all-electron basis set of triple zeta valence quality plus polarization functions for the elements from H to Xe to be used together with the ZORA Hamiltonian is developed. This set was augmented with diffuse functions in order to properly d

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d046c5ef05e4532ce84b0b47bbd9c3b4
https://doi.org/10.1016/j.cplett.2021.138548

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All-electron double zeta basis sets for the lanthanides: Application in atomic and molecular property calculations

Autor: Francisco Elias Jorge, M. L. Franco, L. S. C. Martins

Publikováno v: Chemical Physics Letters. 643:84-88

Segmented all-electron basis sets of valence double zeta quality plus polarization functions (DZP) for the elements from Ce to Lu are generated to be used with the non-relativistic and Douglas–Kroll–Hess (DKH) Hamiltonians. At the B3LYP level, th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::dfe51e2929be520a17c688c1ccf3dde2
https://doi.org/10.1016/j.cplett.2015.11.013

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