Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Hadrián Montes-Campos"'
Publikováno v:
The Journal of Chemical Physics. 158
A reliable uncertainty estimator is a key ingredient in the successful use of machine-learning force fields for predictive calculations. Important considerations are correlation with error, overhead during training and inference, and efficient workfl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e618196c35c7df1bbc4a05f3331506c5
https://doi.org/10.1063/5.0146905
https://doi.org/10.1063/5.0146905
Autor:
Pablo Martínez-Crespo, Martín Otero-Lema, Oscar Cabeza, Hadrián Montes-Campos, Luis M. Varela
Publikováno v:
Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
instname
RUC. Repositorio da Universidade da Coruña
Universitat Oberta de Catalunya (UOC)
instname
RUC. Repositorio da Universidade da Coruña
Universitat Oberta de Catalunya (UOC)
[Abstract] In this paper we report classical Molecular Dynamics and ab initio Density Functional Theory simulations of the structure and single particle dynamics of ternary mixtures of a protic (ethylammonium nitrate, EAN) and an aprotic (1-Ethyl-3-m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bef289fcd502b8ff38593229843799ad
https://hdl.handle.net/2183/31710
https://hdl.handle.net/2183/31710
Publikováno v:
The Journal of Physical Chemistry C. 124:11754-11759
Charge transport in ionic systems is of paramount importance in many areas, but the existing theories provide reliable description only at low electrolyte concentrations. A promising theory is the ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::52741f43d3ee6a53fe6bda99aa70ca15
https://doi.org/10.1021/acs.jpcc.0c00531
https://doi.org/10.1021/acs.jpcc.0c00531
Publikováno v:
The Journal of chemical physics. 156(1)
The mechanism of charge transfer between metal ions and graphene in the presence of an ionic liquid (1-butyl-3-methylimidazolium tetrafluoroborate) is investigated by means of density functional theory calculations. For that purpose, two different co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f585d08dd072b8ce963d296eff4d3a66
https://pubmed.ncbi.nlm.nih.gov/34998333
https://pubmed.ncbi.nlm.nih.gov/34998333
Autor:
José M. Otero-Mato, Hadrián Montes-Campos, Víctor Gómez-González, Martín Montoto, Oscar Cabeza, Svyatoslav Kondrat, Luis M. Varela
Publikováno v:
RUC. Repositorio da Universidade da Coruña
instname
Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
Journal of Molecular Liquids
instname
Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
Journal of Molecular Liquids
[Abstract] We study the microscopic structure and transport properties of ions in mixtures of 1-butyl-3-methylimidazolium and 1-butyl-3-ethylimidazolium iodide with ethanol using atomistic molecular dynamics simulations and conductivity measurements.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::65d9e81657f022b14b3efd9c2a8a48c2
https://hdl.handle.net/10347/29058
https://hdl.handle.net/10347/29058
Autor:
Hadrián Montes-Campos, Jesús Carrete, Sebastian Bichelmaier, Luis M. Varela, Georg K. H. Madsen
Publikováno v:
Journal of Chemical Information and Modeling
We present NeuralIL, a model for the potential energy of an ionic liquid that accurately reproduces first-principles results with orders-of-magnitude savings in computational cost. Built on the basis of a multilayer perceptron and spherical Bessel de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2076147a5a4bf9884a4e6cf6721b0330
https://pubmed.ncbi.nlm.nih.gov/34941253
https://pubmed.ncbi.nlm.nih.gov/34941253
Publikováno v:
Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
instname
instname
Hydroquinone clathrates have been proposed as potential gas separation and storage media. Experimental results have demonstrated enhanced preferential adsorption for certain guest molecules, and also stability over temperature and pressure ranges tha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec2d0cdfbddb258be723c91a1f7ec56e
https://doi.org/10.1016/j.molliq.2022.119487
https://doi.org/10.1016/j.molliq.2022.119487
Autor:
Amador García-Fuente, J. Manuel Otero-Mato, Xabier García-Andrade, Luis M. Varela, Oscar Cabeza, Andrés Vega, Hadrián Montes-Campos, Luis J. Gallego, Jesús Carrete, Víctor Gómez-González
Publikováno v:
UVaDOC. Repositorio Documental de la Universidad de Valladolid
Consejo Superior de Investigaciones Científicas (CSIC)
Digital.CSIC. Repositorio Institucional del CSIC
instname
Consejo Superior de Investigaciones Científicas (CSIC)
Digital.CSIC. Repositorio Institucional del CSIC
instname
Producción Científica
In this work we perform molecular dynamics simulations of mixtures of a prototypical protic ionic liquid, 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF4]), with lithium tetrafluoroborate (LiBF4), confined betwe
In this work we perform molecular dynamics simulations of mixtures of a prototypical protic ionic liquid, 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF4]), with lithium tetrafluoroborate (LiBF4), confined betwe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7d5bdeed71410de3142548df0c777bb3
http://hdl.handle.net/10261/219216
http://hdl.handle.net/10261/219216
Publikováno v:
Fluid Phase Equilibria. 472:9-21
The excess molar volumes (VE), excess molar isentropic compressibilities ( Κ s , m E ) and viscosity deviations (Δη) have been evaluated using the experimental densities, ρ, speeds of sound, u and viscosities, η data of pure ionic liquid, 1-buty
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0d7f396efc719f727cb5a4362e5cd28f
https://doi.org/10.1016/j.fluid.2018.04.025
https://doi.org/10.1016/j.fluid.2018.04.025
Autor:
Hadrián Montes-Campos, Luis M. Varela, Víctor Gómez-González, Luis J. Gallego, Oscar Cabeza, Juan C. Otero, Borja Docampo-Álvarez, Elena López Lago
Publikováno v:
Physical Chemistry Chemical Physics. 20:19071-19081
Despite the growing interest in the potential electrochemical applications of both aluminium and ionic liquids in batteries, the microstructure of mixtures of trivalent salts and these dense ionic environments is completely unknown. In this work, the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5f0757b3fc37cbdbfe213b2f4b730118
https://doi.org/10.1039/c8cp02933d
https://doi.org/10.1039/c8cp02933d