Zobrazeno 1 - 10 of 11 pro vyhledávání: '"Rafael Pacheco , Contreras"'
1
Chemometric Tools in the Analysis of Pharmaceutics Samples: a Comparison Among Several Multivariate Calibration Methods
Autor: Nancy E. Ornelas-Soto, José Alberto Duarte-Moller, Judith Amador-Hernández, Alma Rocío Rivera-Gomez, Rafael Pacheco , Contreras, Rolando Flores Ochoa, Ignacio Yocupicio , Villegas, Pedro L. López-De-Alba
Publikováno v: International Journal of Biology and Biomedical Engineering. 16:311-320
Bivariate calibration algorithm is compared with the results obtained by the usage of high-dimensional calibration methods such as partial least squares (PLS) and multi-way partial least-squares (N-PLS) by using UV-Vis spectrophotometric data of firs
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1a8f17ebb2f5cafd8898bbdb9d6be270
https://doi.org/10.46300/91011.2022.16.38
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2
Empirical-potential global minima and DFT local minima of trimetallic Ag Au Pt (l+m+n= 13, 19, 33, 38) clusters
Autor: Faustino Aguilera-Granja, Alessandro Fortunelli, Alvaro Posada-Amarillas, Maribel Dessens-Félix, Rafael Pacheco-Contreras, J. Octavio Juárez-Sánchez
Publikováno v: Computational materials science 141 (2018): 30–40. doi:10.1016/j.commatsci.2017.09.022
info:cnr-pdr/source/autori:Pacheco-Contreras, Rafael; Juárez-Sánchez, J. Octavio; Dessens-Félix, Maribel; Aguilera-Granja, Faustino; Fortunelli Alessandro; Posada-Amarillas, Alvaro/titolo:Empirical-potential global minima and DFT local minima of trimetallic Agl<%2Finf>Aum<%2Finf>Ptn<%2Finf> (l + m + n = 13, 19, 33, 38) clusters/doi:10.1016%2Fj.commatsci.2017.09.022/rivista:Computational materials science/anno:2018/pagina_da:30/pagina_a:40/intervallo_pagine:30–40/volume:141
Using a basin-hopping global optimization method, an exhaustive global search of the potential energy surface (PES) of trimetallic Ag-Au-Pt clusters is performed at the empirical potential (Gupta) level. The clusters contain a total of N = 13, 19, 33
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::02c023745b8a1cc25ca0d934ffd6907f
https://doi.org/10.1016/j.commatsci.2017.09.022
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3
CO2 adsorption on gas-phase Cu4−xPtx (x = 0–4) clusters: a DFT study
Autor: Luis E. Gálvez-González, Lauro Oliver Paz-Borbón, Rafael Pacheco-Contreras, J. Octavio Juárez-Sánchez, Ignacio L. Garzón, Alvaro Posada-Amarillas
Publikováno v: Physical Chemistry Chemical Physics. 20:17071-17080
Transition and noble metal clusters have proven to be critical novel materials, potentially offering major advantages over conventional catalysts in a range of value-added catalytic processess such as carbon dioxide transformation to methanol. In thi
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6a8c55abb19cbe53fa12c4ea409efbbd
https://doi.org/10.1039/c8cp00818c
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4
Exploring the energy landscape of Pt Au115− nanoalloys
Autor: J. M. Cabrera-Trujillo, Juan Martín Montejano-Carrizales, Alessandro Fortunelli, Lauro Oliver Paz-Borbón, Alvaro Posada-Amarillas, Rafael Pacheco-Contreras, Maribel Dessens-Félix
Publikováno v: Computational and theoretical chemistry
info:cnr-pdr/source/autori:Dessens-Félix, Maribel; Pacheco-Contreras, Rafael; Cabrera-Trujillo, J. M.; Montejano-Carrizales, J. M.; Paz-Borbón, Lauro Oliver; Fortunelli, Alessandro; Posada-Amarillas, Alvaro/titolo:Exploring the energy landscape of PtxAu115-x nanoalloys/doi:10.1016%2Fj.comptc.2015.10.021/rivista:Computational and theoretical chemistry (Print)/anno:2015/pagina_da:150/pagina_a:156/intervallo_pagine:150–156/volume:1074
A detailed structural analysis as a function of chemical composition is performed for the putative global minima of Pt x Au 115− x clusters. Minimum energy structures were obtained thoroughly exploring the energy landscape through the basin-hopping
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b42f6f9f5ffca092b02beedfd7f4e43b
https://doi.org/10.1016/j.comptc.2015.10.021
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5
CO
Autor: Luis E, Gálvez-González, J Octavio, Juárez-Sánchez, Rafael, Pacheco-Contreras, Ignacio L, Garzón, Lauro Oliver, Paz-Borbón, Alvaro, Posada-Amarillas
Publikováno v: Physical chemistry chemical physics : PCCP. 20(25)
Transition and noble metal clusters have proven to be critical novel materials, potentially offering major advantages over conventional catalysts in a range of value-added catalytic processess such as carbon dioxide transformation to methanol. In thi
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::f2b5805cc7c2f581009e2f9919122542
https://pubmed.ncbi.nlm.nih.gov/29896596
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6
Structural Motifs of Bimetallic Pt101–xAux Nanoclusters
Autor: Giovanni Barcaro, Alvaro Posada-Amarillas, Rafael Pacheco-Contreras, Maribel Dessens-Félix, Alessandro Fortunelli, Luca Sementa
Publikováno v: Journal of physical chemistry. C 117 (2013): 20967–20974. doi:10.1021/jp406780e
info:cnr-pdr/source/autori:Dessens-Felix M. and Pacheco-Contreras R. and Barcaro G. and Sementa L. and FORTUNELLI A. and Posada-Amarillas A./titolo:Structural Motifs of Bimetallic Pt101-xAux Nanoclusters/doi:10.1021%2Fjp406780e/rivista:Journal of physical chemistry. C/anno:2013/pagina_da:20967/pagina_a:20974/intervallo_pagine:20967–20974/volume:117
The evolution of the structure of bimetallic Pt101–xAux (x = 0–101) clusters is theoretically studied as a function of composition. The basin hopping method using the Gupta empirical potential (EP) is used to perform an exhaustive sampling of the
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b8d0a8db0d0df1c005a1dac6417f2e6
https://doi.org/10.1021/jp406780e
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7
A Theoretical Kohn-Sham Density Functional Theory Based Study of Pt@Pd12
Autor: Rafael Pacheco-Contreras, Alvaro Posada-Arnarillas, Catalina Cruz-Vazquez, Andreas M. Koster, Maribel Dessens-Félix
Publikováno v: Journal of Computational and Theoretical Nanoscience. 7:1443-1446
We report a theoretical calculation of the structural properties of neutral PtQPd,, cluster, using density functional theory (DFT) to search for the minimum energy structure and a genetic algorithm (GA) to obtain the initial configuration. The struct
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e7ee6a6637aab63c31b18c1a432cda6c
https://doi.org/10.1166/jctn.2010.1501
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9
Structural Insights into 19-Atom Pd/Pt Nanoparticles: A Computational Perspective
Autor: Dora J. Borbón-González, Rafael Pacheco-Contreras, Juan Martín Montejano-Carrizales, J. Christian Schön, Alvaro Posada-Amarillas, Roy L. Johnston
Publikováno v: The Journal of Physical Chemistry C. 113:15904-15908
We present a systematic study of the structural changes of 19-atom PdnPt19-n nanoparticles as a function of composition, modeling the interatomic interactions with the many-body Gupta potential and using a genetic algorithm to obtain the lowest energ
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a9f6e10378fe08066df7735009d5a690
https://doi.org/10.1021/jp904518e
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10
Tetrahelix conformations and transformation pathways in Pt1Pd12 clusters
Autor: J. Christian Schön, L. Oliver Paz-Borbón, Rafael Pacheco-Contreras, Dora J. Borbón-González, Roy L. Johnston, Maribel Dessens-Félix, Alvaro Posada-Amarillas
Publikováno v: The journal of physical chemistry. A. 116(21)
The threshold method is used to explore the potential energy surface of the Pt(1)Pd(12) bimetallic cluster, defined by the Gupta semiempirical potential. A set of helical structures, which follow a Bernal tetrahelix pattern, correspond to local minim
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fee21294273c3f96e2e3d9b9b424ac69
https://pubmed.ncbi.nlm.nih.gov/22559786
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