Isabel Lage-Estebanez

Mrs. Isabel Lage-Estebanez


Research Focus & Metrics

Academic Career Length

13Years (2014-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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19 July 2016 in Computation
Verified
Journal Article
Open access
PDF file
KKKarl Karu
Karl Karu
ARAnton Ruzanov
Anton Ruzanov
HEHeigo Ers
Heigo Ers
VIVladislav Ivanistsev
Vladislav Ivanistsev
ILIsabel Lage-Estebanez
Isabel Lage-Estebanez
JVJose Garcia De La Vega
Jose Garcia De La Vega
Nowadays, density functional theory (DFT)-based high-throughput computational approach is becoming more efficient and, thus, attractive for finding advanced materials for electrochemical applications. In this work, we illustrate how theoretical models, computational methods, and informatics techniques can be put together to form a simple DFT-based throughput computational workflow for predicting physicochemical properties of room-temperature ionic liquids. The developed workflow has been used for screening a set of 48 ionic pairs and for analyzing the gathered data. The predicted relative electrochemical stabilities, ionic charges and dynamic properties of the investigated ionic liquids are discussed in the light of their potential practical applications.

23 August 2014 in Journal of Molecular Modeling
Verified
Journal Article
Closed access
PDF file
LOLourdes del Olmo
Lourdes del Olmo
ILIsabel Lage-Estebanez
Isabel Lage-Estebanez
RFRafael Lopez Fernandez
Rafael Lopez Fernandez
JVJose Garcia De La Vega
Jose Garcia De La Vega