{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,2]],"date-time":"2026-07-02T16:02:07Z","timestamp":1783008127939,"version":"3.54.5"},"reference-count":56,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2016,7,19]],"date-time":"2016-07-19T00:00:00Z","timestamp":1468886400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004837","name":"Ministerio de Ciencia e Innovaci\u00f3n","doi-asserted-by":"publisher","award":["CTQ2010-19232"],"award-info":[{"award-number":["CTQ2010-19232"]}],"id":[{"id":"10.13039\/501100004837","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100012818","name":"Comunidad de Madrid","doi-asserted-by":"publisher","award":["LIQUORGAS-CM S2013_MAE-2800"],"award-info":[{"award-number":["LIQUORGAS-CM S2013_MAE-2800"]}],"id":[{"id":"10.13039\/100012818","id-type":"DOI","asserted-by":"publisher"}]},{"name":"the European Regional Development Fund","award":["2014-2020.4.01.15-0011"],"award-info":[{"award-number":["2014-2020.4.01.15-0011"]}]},{"DOI":"10.13039\/501100002301","name":"Estonian Research Council","doi-asserted-by":"publisher","award":["IUT20-13"],"award-info":[{"award-number":["IUT20-13"]}],"id":[{"id":"10.13039\/501100002301","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002301","name":"Estonian Research Council","doi-asserted-by":"publisher","award":["PUT1107"],"award-info":[{"award-number":["PUT1107"]}],"id":[{"id":"10.13039\/501100002301","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>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.<\/jats:p>","DOI":"10.3390\/computation4030025","type":"journal-article","created":{"date-parts":[[2016,7,19]],"date-time":"2016-07-19T09:48:22Z","timestamp":1468921702000},"page":"25","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":52,"title":["Predictions of Physicochemical Properties of Ionic Liquids with DFT"],"prefix":"10.3390","volume":"4","author":[{"given":"Karl","family":"Karu","sequence":"first","affiliation":[{"name":"Institute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, Estonia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anton","family":"Ruzanov","sequence":"additional","affiliation":[{"name":"Institute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, Estonia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Heigo","family":"Ers","sequence":"additional","affiliation":[{"name":"Institute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, Estonia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vladislav","family":"Ivani\u0161t\u0161ev","sequence":"additional","affiliation":[{"name":"Institute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, Estonia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Isabel","family":"Lage-Estebanez","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica F\u00edsica Aplicada, Universidad Aut\u00f3noma de Madrid, Ciudad Universitaria de Cantoblanco, 28049 Madrid, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jos\u00e9","family":"Garc\u00eda de la Vega","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica F\u00edsica Aplicada, Universidad Aut\u00f3noma de Madrid, Ciudad Universitaria de Cantoblanco, 28049 Madrid, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2016,7,19]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"2978","DOI":"10.1021\/cr400374x","article-title":"Ionic Liquids at Electrified Interfaces","volume":"114","author":"Fedorov","year":"2014","journal-title":"Chem. 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