Výsledky vyhledávání - "Alexander Peraza"

Fundamental relationships between elementary functionals in quantum chemistry. An application for H2 and H2+

Autor: Fernando Ruette, Alexander Peraza, Roger Hernández

Publikováno v: Computational and Theoretical Chemistry. 1100:52-60

General sets of differential equations have been formulated on the basis sets completeness of the Hilbert space when using operators of the molecular Hamiltonian. In these equations, different relationships between elementary functionals (EF) have be

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::31ce74c3de79fc20d2da329c225ede44
https://doi.org/10.1016/j.comptc.2016.12.012

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Relationship between unbranched alkane dimer interaction energies using different theoretical methods and correlations with thermodynamic properties

Autor: Humberto Soscún, Olga Castellano, Alexander Peraza, Fernando Ruette, Laura Rojas

Publikováno v: Chemical Physics Letters. 625:20-25

Interaction energies ( E int ) were evaluated for n -alkanes dimers (C1–C10) using DFT-D, different functionals, and several basis sets. In addition, calculations were also carried out with DFTB-LD and MM3 and OPLS-AA force fields. Results show lin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::04671257eab4de54d7e5018f1237169f
https://doi.org/10.1016/j.cplett.2015.02.013

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A QSPR strategy to select models with extrapolative ability – Critical temperatures of linear and aromatic hydrocarbons

Autor: Carín Bolívar, Alexander Peraza, Fernando Ruette, Laura Rojas

Publikováno v: Journal of Computational Methods in Sciences and Engineering. 14:155-167

This paper deals with the problem of evaluating the predictive and extrapolative ability of QSPR models by using the PaDEL-descriptor software. In this sense, the selections of training and external data sets were modified considering the molecular w

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3fbf647afb8a31a3ba2f13c1b868813f
https://doi.org/10.3233/jcm-140493

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Theoretical modeling of surface functionalization of coronene by oxidation reactions with OH

Autor: Tibisay Pérez, Laura Rojas, Loreto Donoso, Alexander Peraza, Fernando Ruette

Publikováno v: Journal of Computational Methods in Sciences and Engineering. 14:81-91

In this work, we study the interaction between OH radicals with black carbon BC modeled by a coronene molecule by means of quantum chemistry calculations MOPAC, DeMon-nano, DeMon2K packages with the purpose of understand the aging process of this mat

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f463bcef762f81159e1694a3e357f258
https://doi.org/10.3233/jcm-140486

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IVIChem: An integrative web environment for computational chemistry

Autor: Morella Sánchez, Fernando Ruette, A. Eleonora Acosta, Victor Sojo, Alexander Peraza

Publikováno v: Journal of Computational Methods in Sciences and Engineering. 12:397-406

IVIChem is an integrative web environment for computational chemistry that can be accessed globally from any typical computer via the World Wide Web. It assists users all along the research pipeline by facilitating the introduction of molecular geome

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::78dc98389d50f92eb7a8f92d71663a5c
https://doi.org/10.3233/jcm-2012-0428

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A proposed parametric quantum method based on q-exponential functions

Autor: Alexander Peraza, Fernando Ruette

Publikováno v: Journal of Computational Methods in Sciences and Engineering. 12:423-439

Fundamental issues of quantum chemistry related with parametric quantum methods PQMs, such as, set of elementary functionals SEF, exact energy functional, and minimax principle MMP are discussed in terms of elementary functionals EF. In this work, it

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c0b3665afb86c49df6bb116f1c9f2218
https://doi.org/10.3233/jcm-120431

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A Dynamic Integrative Web Environment for Computational Chemistry

Autor: Fernando Ruette, Morella Sánchez, Marbelia López, Alexander Peraza, Victor Sojo, Ernesto Coto, Rhonald López, Eleazar Matheus, Miguel A. Fernández

Publikováno v: Revista Processos Químicos. 6:35-38

IVIChem é um sistema de interface gráfi ca de utilizador baseada na web que melhora usabilidade de softwares de química computacional (QC), como o GAMESS, DeMon2k, o DeMon-nano, MOPAC e CATIVIC. Aqui, as instalações de entrada e análise dos res

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d62202072a0ad5f3c61ac9d765605f90
https://doi.org/10.19142/rpq.v6i11.154

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Modeling Free-Radical Reactions, Produced by Hydrocarbon Cracking, with Asphaltenes

Autor: Fernando Ruette, Alexander Peraza, Morella Sánchez

Publikováno v: Energy & Fuels. 24:3990-3997

Radical adsorptions and reactions produced in oil hydrocarbon cracking with an asphaltene model molecule were carried out with CATIVIC and MOPAC programs. Density functional theory (DFT) calculations were also performed for comparison. Eley—Rideal

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8d70048eeab2bd47b12c80feeead2ee3
https://doi.org/10.1021/ef1003057

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