Výsledky vyhledávání - "F. Izquierdo-Ruiz"

Borates or phosphates? That is the question

Autor: Julia Contreras-García, M. Marqués, F. Izquierdo-Ruiz, Francisco Javier Manjón

Publikováno v: RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
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Acta Crystallographica Section A Foundations and Advances
Acta Crystallographica Section A Foundations and Advances, International Union of Crystallography, 2020, A76, pp.197-205. ⟨10.1107/S2053273319016826⟩

[EN] Chemical nomenclature is perceived to be a closed topic. However, this work shows that the identification of polyanionic groups is still ambiguous and so is the nomenclature for some ternary compounds. Two examples, boron phosphate (BPO4) and bo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::25483370cb50c8f9514f3e9075ef65a7

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Structure and bonding in crystalline cesium uranyl tetrachloride under pressure

Autor: Miguel A. Salvadó, F. Izquierdo-Ruiz, Pilar Pertierra, J. M. Recio, Hussien H. Osman

Publikováno v: Physical Chemistry Chemical Physics. 18:18398-18405

A thorough investigation of pressure effects on the structural properties of crystalline cesium uranyl chloride was performed by means of first-principles calculations within the density functional theory framework. Total energies, equilibrium geomet

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::74b30c6632f2b22c0cf9ef93beb89eeb
https://doi.org/10.1039/c6cp03876j

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Guest–host interactions in gas clathrate hydrates under pressure

Autor: Olga Prieto-Ballesteros, Alberto Otero-de-la-Roza, Julia Contreras-García, F. Izquierdo-Ruiz, J. M. Menéndez, J. M. Recio

Publikováno v: High Pressure Research. 35:49-56

First-principles calculations were performed to determine equilibrium geometries, static equation of state parameters, the energetics and orientation of the guest molecule inside the 5 and 56 cages, and vibrational frequencies of methane clathrate hy

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2179fc772400027f3ebc70ffe9881948
https://doi.org/10.1080/08957959.2014.996560

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Effects of the CO 2 Guest Molecule on the sI Clathrate Hydrate Structure

Autor: Julia Contreras-García, J. M. Recio, Alberto Otero-de-la-Roza, F. Izquierdo-Ruiz, Olga Prieto-Ballesteros

Publikováno v: Materials
Materials, MDPI, 2016, 9 (9), pp.777. ⟨10.3390/ma9090777⟩
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RUO. Repositorio Institucional de la Universidad de Oviedo
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Materials, 2016, 9 (9), pp.777. ⟨10.3390/ma9090777⟩
Digital.CSIC. Repositorio Institucional del CSIC
Materials; Volume 9; Issue 9; Pages: 777
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Materials, Vol 9, Iss 9, p 777 (2016)

This paper analyzes the structural, energetic and mechanical properties of carbon dioxide hydrate clathrates calculated using finite cluster and periodic ab initio density-functional theory methodologies. Intermolecular interactions are described by

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::338dfa517482f3c30073a6396b56128b
https://hal.sorbonne-universite.fr/hal-01390551/document

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