Zobrazeno 1 - 10
of 69
pro vyhledávání: '"Francisco Colmenero"'
Autor:
Tiziana Missana, Oscar Almendros-Ginestà, Francisco Colmenero, Ana María Fernández, Miguel García-Gutiérrez
Publikováno v:
Heliyon, Vol 10, Iss 16, Pp e36117- (2024)
Ettringite is an important mineral that contributes to the overall performance of cementitious materials. Knowledge of the surface charge behaviour of a solid is necessary for a mechanistic description of surface processes such as adsorption or parti
Externí odkaz:
https://doaj.org/article/08d7093d00dd4980ac91f88a1fdc79ef
Publikováno v:
Molecules, Vol 29, Iss 13, p 3140 (2024)
Copper squarate is a metal–organic framework with an oxo-carbonic anion organic linker and a doubly charged metal mode. Its structure features large channels that facilitate the adsorption of relatively small molecules. This study focuses on explor
Externí odkaz:
https://doaj.org/article/1205819c61bb49a19c3e55556c16f6c1
Publikováno v:
Solids, Vol 3, Iss 3, Pp 457-499 (2022)
Here, a detailed mechanical characterization of five important anhydrous microporous aluminophosphate materials (VPI-5, ALPO-8, ALPO-5, ALPO-18, and ALPO-31) is performed using first principles methods based on periodic density functional theory. The
Externí odkaz:
https://doaj.org/article/5b5df8415c3d4f3baf46576e1cc593a1
Publikováno v:
Solids, Vol 3, Iss 2, Pp 374-384 (2022)
The crystal structure of a copper squarate metal-organic framework is fully determined using first principles methods based in density functional theory. The compressibility of this material is studied by optimizing the structure under different isot
Externí odkaz:
https://doaj.org/article/dcd8c5451589401488db7b13946ee1a5
Publikováno v:
Crystals, Vol 12, Iss 11, p 1503 (2022)
Due to the high solubility of uranyl sulfate and selenite minerals, the investigation involving the determination of the crystal structures and physical properties of these minerals is essential in actinide environmental chemistry for the simulation
Externí odkaz:
https://doaj.org/article/116f783fc42648f6ae89cdf217eda935
Autor:
Francisco Colmenero, Vicente Timón
Publikováno v:
Applied Sciences, Vol 12, Iss 20, p 10413 (2022)
The behavior of the crystal structure of the zeolitic imidazolate framework ZIF-75 under pressure was studied by means of periodic density functional theory methods. Experimentally, it was shown that this material is tetragonal, space group I41/a at
Externí odkaz:
https://doaj.org/article/6f3ead0eaad74c39b717c694e0f60426
Autor:
Francisco Colmenero
Publikováno v:
Applied Sciences, Vol 8, Iss 11, p 2281 (2018)
The mechanical behavior of the uranyl carbonate mineral, rutherfordine, UO2CO3, was studied by means of theoretical solid-state methods based in Density Functional Theory using plane waves and pseudopotentials. The results of the computations reporte
Externí odkaz:
https://doaj.org/article/30a8ccf4220244088d699eadf0e48d30
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
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instname
9 pags., 3 figs., 3 tabs.
The presence of extremely large negative linear compressibilities (NLC) in crystalline silver oxalate was discovered in a recent work by using first principles solid-state calculations. Although the minimum value of the
The presence of extremely large negative linear compressibilities (NLC) in crystalline silver oxalate was discovered in a recent work by using first principles solid-state calculations. Although the minimum value of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e5c613ecdaa492356fb02c87c9f50e91
https://doi.org/10.1007/s10853-020-05305-y
https://doi.org/10.1007/s10853-020-05305-y
Autor:
Francisco Colmenero
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
28 pags., 20 figs., 4 tabs.
A detailed study of the behavior under pressure of four important organic acids using the first-principles solid-state methodology is presented. These organic acids are the L-(+)-lactic, maleic, succinic and citric ac
A detailed study of the behavior under pressure of four important organic acids using the first-principles solid-state methodology is presented. These organic acids are the L-(+)-lactic, maleic, succinic and citric ac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::780a922754d4d923707833e42a4ee54d
https://doi.org/10.1039/d0ma00019a
https://doi.org/10.1039/d0ma00019a
Autor:
Vicente Timón, Francisco Colmenero
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
19 pags., 14 figs., 8 tabs.
The crystal structures and elastic properties of the anhydrous zinc and cadmium oxalates and lead oxalate dihydrate are determined using rigorous first-principles solid-state methods. The three materials are shown to
The crystal structures and elastic properties of the anhydrous zinc and cadmium oxalates and lead oxalate dihydrate are determined using rigorous first-principles solid-state methods. The three materials are shown to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f48815ec223878c9af3aef4242f65446
https://doi.org/10.1007/s10853-019-04041-2
https://doi.org/10.1007/s10853-019-04041-2