Výsledky vyhledávání - "Ricardo Celeste"

Neutral atoms and ion energies, accurate ionization potential, and electron affinities by polynomial generator coordinate Hartree–Fock method

Autor: Ricardo Celeste, Fernando Ratuchne

Publikováno v: Volume: 42, Issue: 6 1678-1686
Turkish Journal of Chemistry

We have developed accurate Gaussian basis functions obtained with the polynomial generator coordinate Hartree-Fock (p-GCHF) method for H, Zn, and Ga-Kr atoms. These basis sets have been applied in the calculation of nonrelativistic energies for neutr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50b3acd1d564af6058f0fe14b7837118
https://dergipark.org.tr/tr/pub/tbtkchem/issue/45571/572737

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On the Use of an Interpolation Approach for the Choice of Gaussian Polarization Functions

Autor: Alberico Borges Ferreira da Silva, Fernando Ratuchne, Ricardo Celeste, Ana C Mora

Publikováno v: Journal of the Brazilian Chemical Society v.30 n.1 2019
Journal of the Brazilian Chemical Society
Sociedade Brasileira de Química (SBQ)
instacron:SBQ
Journal of the Brazilian Chemical Society, Volume: 30, Issue: 1, Pages: 173-179, Published: JAN 2019

In this work, we tested a linear interpolation approach in order to select polarization functions (exponents) to be used with Gaussian basis sets. The Gaussian primitive functions were generated here for Ga to Kr and also for Sc to Cu. The general co

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::beb5ff54b40b54c3c2c78a1c1939274a
https://doi.org/10.21577/0103-5053.20180168

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Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization

Autor: Ricardo Celeste, Amanda R. Guimarães, Albérico B. F. da Silva, Roberto L. A. Haiduke, Milena Palhares Maringolo, Moacyr Comar, Rommel B. Viana

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

Accurate Gaussian basis sets for atoms from H to Ba were obtained by means of the generator coordinate Hartree-Fock (GCHF) method based on a polynomial expansion to discretize the Griffin-Wheeler-Hartree-Fock equations (GWHF). The discretization of t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::afc3368b1c52277bca0d7d656523a3c1

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On the helium ground-state Hartree-Fock energy

Autor: Milan Trsic, Ricardo Celeste, H.F.M. da Costa, A. B. F. da Silva

Publikováno v: Chemical Physics Letters. 183:31-33

The Hartree-Fock limit for the ground state of the He atom is rediscussed on the basis of generator-coordinate Hartree-Fock method and the Laplace transform. A numerical solution is implemented which leads to a value of 73 × 10 −12 hartree below t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7e2c330182f19b55a3a47b8face27ebf
https://doi.org/10.1016/0009-2614(91)85094-d

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Produção de álcool do extrato aquoso da polpa do butiá : otimização do processo utilizando a metodologia de superfície de resposta

Autor: Caroline de Souza Cardoso

Publikováno v: Biblioteca Digital de Teses e Dissertações da UEL
Universidade Estadual de Londrina (UEL)
instacron:UEL

O gênero Butiá é amplamente distribuído na Região Sul do Brasil e constitui parte importante da biodiversidade presente no Paraná, Santa Catarina e Rio Grande do Sul. Por apresentar açúcares redutores seu extrato aquoso foi submetido ao proce

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3056::dd9d195983000e3b3eb43de1cd733b8d
http://www.bibliotecadigital.uel.br/document/?code=vtls000189889

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Estudo da oxidação de biodiesel B100 em mistura com antioxidantes, ou, Aplicação do delineamento de mistura simplex-centróide

Autor: Elaine Cristina Rodrigues Maia

Publikováno v: Biblioteca Digital de Teses e Dissertações da UEL
Universidade Estadual de Londrina (UEL)
instacron:UEL

Os combustíveis fósseis são uma importante fonte de energia, porém, são recursos finitos e extremamente poluidores. O biodiesel surge como uma importante alternativa energética, sendo uma fonte renovável e limpa, emitindo menos poluentes. As v

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3056::aec87141e6ebe6f1995cc0cf181e1534
http://www.bibliotecadigital.uel.br/document/?code=vtls000162315

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