Zobrazeno 1 - 10
of 132
pro vyhledávání: '"Alberto Otero de la Roza"'
Publikováno v:
Machine Learning: Science and Technology, Vol 5, Iss 1, p 015035 (2024)
Supervised deep learning (DL) models are becoming ubiquitous in computational chemistry because they can efficiently learn complex input-output relationships and predict chemical properties at a cost significantly lower than methods based on quantum
Externí odkaz:
https://doaj.org/article/c1ba23170d3c442ca9fc40052fe3d265
Publikováno v:
Scientific Data, Vol 8, Iss 1, Pp 1-8 (2021)
Measurement(s) bond separation energies Technology Type(s) ab initio quantum chemistry computational method Factor Type(s) existing or hypothetical model structure Machine-accessible metadata file describing the reported data: https://doi.org/10.6084
Externí odkaz:
https://doaj.org/article/b91470d7c36b45c3b7cd7248e14e047a
Autor:
David Santamaría-Pérez, Raquel Chuliá-Jordán, Alberto Otero-de-la-Roza, Robert Oliva, Catalin Popescu
Publikováno v:
Minerals, Vol 13, Iss 5, p 619 (2023)
We report on high-pressure angle-dispersive synchrotron X-ray diffraction data of a natural Zn3.78(2)Cu1.22(2)(CO3)2(OH)6 aurichalcite mineral up to 7.6 GPa and ab initio total energy calculations of the aurichalcite structure with three different Zn
Externí odkaz:
https://doaj.org/article/5d4cf42e7e404c31aef0d78ae0114852
Autor:
David Santamaría-Pérez, Raquel Chuliá-Jordán, Alberto Otero-de-la-Roza, Javier Ruiz-Fuertes, Julio Pellicer-Porres, Catalin Popescu
Publikováno v:
ACS Omega. 8:10403-10410
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2759c1aaae567df0b7d21265b77eefd4
https://doi.org/10.1021/acsomega.2c08215
https://doi.org/10.1021/acsomega.2c08215
Autor:
Raquel Chuliá-Jordán, David Santamaria-Perez, Javier Ruiz-Fuertes, Alberto Otero-de-la-Roza, Catalin Popescu
Publikováno v:
Minerals, Vol 11, Iss 6, p 607 (2021)
The structure of the naturally occurring, iron-rich mineral Ca1.08(6)Mg0.24(2)Fe0.64(4)Mn0.04(1)(CO3)2 ankerite was studied in a joint experimental and computational study. Synchrotron X-ray powder diffraction measurements up to 20 GPa were complemen
Externí odkaz:
https://doaj.org/article/3aa776f06b964a54880059b7dd609fab
Autor:
Hussien H. Osman, Alberto Otero-de-la-Roza, Placida Rodríguez-Hernández, Alfonso Muñoz, Francisco Javier Manjón
An unconventional bond has been recently proposed to be present in the crystalline phases of phase change materials (PCMs), that has been quoted as electron-rich multicenter (ERM), hypervalent, 3 center-4 electron, resonant, or metavalent bond. It ha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::86e5c5cb9adb7526017a55ab9e6221c5
https://doi.org/10.26434/chemrxiv-2023-pv66p
https://doi.org/10.26434/chemrxiv-2023-pv66p
Publikováno v:
Journal of Chemical Theory and Computation. 18:4041-4044
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b038b7f25bb78dae24f933d5333ae48
https://doi.org/10.1021/acs.jctc.2c00362
https://doi.org/10.1021/acs.jctc.2c00362
Publikováno v:
CrystEngComm. 24:8326-8338
The improved variable-cell powder difference (VC-PWDF) method provides a valuable addition to the toolbox of quantitative methods for crystal structure comparison.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f88d3af44853423109644c6e3fc0e494
https://doi.org/10.1039/d2ce01080a
https://doi.org/10.1039/d2ce01080a
Molecular crystals are important for many applications, including energetic materials, organic semiconductors, and the development and commercialization of pharmaceuticals. Molecular crystal structure prediction (CSP) relies on the use of accurate an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::da873bf73b6331c6005703e56a6ad12e
https://doi.org/10.26434/chemrxiv-2022-c1ctc
https://doi.org/10.26434/chemrxiv-2022-c1ctc
Accurate and efficient computation of relative energies of molecular-crystal polymorphs is of central importance for solid-state pharmaceuticals and in the field of crystal engineering. In recent years, dispersion corrected density-functional theory
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e06164afbb4346b73c98691d0f07d3bc
https://doi.org/10.26434/chemrxiv-2022-n118r
https://doi.org/10.26434/chemrxiv-2022-n118r