P
Patricio González-Navarrete
Researcher at James I University
Publications - 34
Citations - 923
Patricio González-Navarrete is an academic researcher from James I University. The author has contributed to research in topics: Electron localization function & Reactivity (chemistry). The author has an hindex of 16, co-authored 34 publications receiving 783 citations. Previous affiliations of Patricio González-Navarrete include Technical University of Berlin & Sao Paulo State University.
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Journal ArticleDOI
Structural and electronic analysis of the atomic scale nucleation of Ag on α-Ag2WO4 induced by electron irradiation.
Juan Andrés,Lourdes Gracia,Lourdes Gracia,Patricio González-Navarrete,Patricio González-Navarrete,Valeria M. Longo,Waldir Avansi,Diogo P. Volanti,Mateus M. Ferrer,Pablo S. Lemos,Felipe A. La Porta,Antônio Carlos Hernandes,Elson Longo +12 more
TL;DR: Experimental and theoretical results show that the Ag nucleation and formation on α-Ag2WO4 is a result of the order/disorder effects generated in the crystal by the electron-beam irradiation, and that this behavior is associated with structural and electronic changes of the AgO2 and [AgO4] clusters and, to a minor extent, to the [WO6] cluster.
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Unraveling reaction mechanisms by means of Quantum Chemical Topology Analysis
TL;DR: In this article, two reaction mechanisms: isomerization of C(BH)2 carbene and thermal cycloheptatriene-norcaradiene isomerizations have been selected, indicating both the generality and utility of this type of analysis.
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Theoretical Investigation of the Hydrogenation of (TiO2)N Clusters (N = 1–10)
Olga A. Syzgantseva,Olga A. Syzgantseva,Patricio González-Navarrete,Patricio González-Navarrete,Patricio González-Navarrete,Monica Calatayud,Monica Calatayud,Stefan T. Bromley,Stefan T. Bromley,Christian Minot,Christian Minot +10 more
TL;DR: In this paper, density functional calculations of H2 adsorption on small-sized titania clusters for (TiO2)N, N = 1-10 Initial hydrogen atoms easily bind with adsorization energies larger than 10 kcal/mol only to terminal oxygen sites, resulting in a reduction of the titanium sites.
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Unexpected Mechanistic Variants in the Thermal Gas-Phase Activation of Methane
Helmut Schwarz,Patricio González-Navarrete,Jilai Li,Maria Schlangen,Xiaoyan Sun,Thomas Weiske,Shaodong Zhou +6 more
TL;DR: In this article, a review of gas-phase studies conducted at the Berlin laboratory of the authors is presented, where the focus is on describing mechanistic variants we (and others) came across recently in investigating the thermal activation of methane in the gas phase under idealized conditions.
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Chemical structure and reactivity by means of quantum chemical topology analysis
TL;DR: In this paper, a methodology to determine the structure and chemical reactivity based on the quantum chemical topology analysis is presented, which is based on QTAIM and ELF frameworks, respectively.