{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,5]],"date-time":"2026-01-05T22:06:27Z","timestamp":1767650787256,"version":"build-2065373602"},"reference-count":44,"publisher":"MDPI AG","issue":"4","license":[{"start":{"date-parts":[[2018,11,13]],"date-time":"2018-11-13T00:00:00Z","timestamp":1542067200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100008530","name":"European Regional Development Fund","doi-asserted-by":"publisher","award":["TK141"],"award-info":[{"award-number":["TK141"]}],"id":[{"id":"10.13039\/501100008530","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002301","name":"Eesti Teadusagentuur","doi-asserted-by":"publisher","award":["IUT20-13","PUT1107"],"award-info":[{"award-number":["IUT20-13","PUT1107"]}],"id":[{"id":"10.13039\/501100002301","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["SFRH\/BPD\/97918\/2013","UID\/QUI\/50006\/2013","POCI\/01\/0145\/FEDER\/007265","NORTE-01-0145-FEDER-000011","UID\/QUI\/00081\/201","POCI-01-0145-FEDER-006980"],"award-info":[{"award-number":["SFRH\/BPD\/97918\/2013","UID\/QUI\/50006\/2013","POCI\/01\/0145\/FEDER\/007265","NORTE-01-0145-FEDER-000011","UID\/QUI\/00081\/201","POCI-01-0145-FEDER-006980"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/K000586\/1"],"award-info":[{"award-number":["EP\/K000586\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>Computational modeling is more and more often used in studies of novel ionic liquids. The inevitable side-effect is the growing number of similar computations that require automation. This article introduces NaRIBaS (Nanomaterials and Room Temperature Ionic Liquids in Bulk and Slab)\u2014a scripting framework that combines bash scripts with computational codes to ease modeling of nanomaterials and ionic liquids in bulk and slab. NaRIBaS helps to organize and document all input and output data, thus, improving the reproducibility of computations. Three examples are given to illustrate the NaRIBaS workflows for density functional theory (DFT) calculations of ionic pairs, molecular dynamics (MD) simulations of bulk ionic liquids (ILs), and MD simulations of ILs at an interface.<\/jats:p>","DOI":"10.3390\/computation6040057","type":"journal-article","created":{"date-parts":[[2018,11,14]],"date-time":"2018-11-14T02:42:41Z","timestamp":1542163361000},"page":"57","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["NaRIBaS\u2014A Scripting Framework for Computational Modeling of Nanomaterials and Room Temperature Ionic Liquids in Bulk and Slab"],"prefix":"10.3390","volume":"6","author":[{"given":"Eva","family":"Roos Nerut","sequence":"first","affiliation":[{"name":"Institute of Chemistry, University of Tartu, Ravila 14a, 50411 Tartu, Estonia"}]},{"given":"Karl","family":"Karu","sequence":"additional","affiliation":[{"name":"Institute of Chemistry, University of Tartu, Ravila 14a, 50411 Tartu, Estonia"}]},{"given":"Iuliia V.","family":"Voroshylova","sequence":"additional","affiliation":[{"name":"LAQV@REQUIMTE\/CIQ(UP), Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre, 4169-007 Porto, Portugal"}]},{"given":"Kathleen","family":"Kirchner","sequence":"additional","affiliation":[{"name":"Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow 143026, Russia"}]},{"given":"Tom","family":"Kirchner","sequence":"additional","affiliation":[{"name":"Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow 143026, Russia"}]},{"given":"Maxim V.","family":"Fedorov","sequence":"additional","affiliation":[{"name":"Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow 143026, Russia"},{"name":"Department of Physics, Strathclyde University, Glasgow G4 0NG, UK"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4517-0540","authenticated-orcid":false,"given":"Vladislav B.","family":"Ivani\u0161t\u0161ev","sequence":"additional","affiliation":[{"name":"Institute of Chemistry, University of Tartu, Ravila 14a, 50411 Tartu, Estonia"}]}],"member":"1968","published-online":{"date-parts":[[2018,11,13]]},"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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