{"id":"https://openalex.org/W2900592014","doi":"https://doi.org/10.3390/computation6040057","title":"NaRIBaS\u2014A Scripting Framework for Computational Modeling of Nanomaterials and Room Temperature Ionic Liquids in Bulk and Slab","display_name":"NaRIBaS\u2014A Scripting Framework for Computational Modeling of Nanomaterials and Room Temperature Ionic Liquids in Bulk and Slab","publication_year":2018,"publication_date":"2018-11-13","ids":{"openalex":"https://openalex.org/W2900592014","doi":"https://doi.org/10.3390/computation6040057","mag":"2900592014"},"language":"en","primary_location":{"id":"doi:10.3390/computation6040057","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation6040057","pdf_url":"https://www.mdpi.com/2079-3197/6/4/57/pdf?version=1542089034","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/2079-3197/6/4/57/pdf?version=1542089034","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5070789838","display_name":"E.R. Nerut","orcid":null},"institutions":[{"id":"https://openalex.org/I56085075","display_name":"University of Tartu","ror":"https://ror.org/03z77qz90","country_code":"EE","type":"education","lineage":["https://openalex.org/I56085075"]}],"countries":["EE"],"is_corresponding":false,"raw_author_name":"Eva Roos Nerut","raw_affiliation_strings":["Institute of Chemistry, University of Tartu, Ravila 14a, 50411 Tartu, Estonia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Chemistry, University of Tartu, Ravila 14a, 50411 Tartu, Estonia","institution_ids":["https://openalex.org/I56085075"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061171446","display_name":"Karl Karu","orcid":"https://orcid.org/0000-0002-3419-9420"},"institutions":[{"id":"https://openalex.org/I56085075","display_name":"University of Tartu","ror":"https://ror.org/03z77qz90","country_code":"EE","type":"education","lineage":["https://openalex.org/I56085075"]}],"countries":["EE"],"is_corresponding":false,"raw_author_name":"Karl Karu","raw_affiliation_strings":["Institute of Chemistry, University of Tartu, Ravila 14a, 50411 Tartu, Estonia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Chemistry, University of Tartu, Ravila 14a, 50411 Tartu, Estonia","institution_ids":["https://openalex.org/I56085075"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003958967","display_name":"Iuliia V. Voroshylova","orcid":"https://orcid.org/0000-0003-2921-5155"},"institutions":[{"id":"https://openalex.org/I182534213","display_name":"Universidade do Porto","ror":"https://ror.org/043pwc612","country_code":"PT","type":"education","lineage":["https://openalex.org/I182534213"]},{"id":"https://openalex.org/I4210138594","display_name":"Rede de Qu\u00edmica e Tecnologia","ror":"https://ror.org/04j14t006","country_code":"PT","type":"nonprofit","lineage":["https://openalex.org/I4210138594"]}],"countries":["PT"],"is_corresponding":false,"raw_author_name":"Iuliia V. Voroshylova","raw_affiliation_strings":["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"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"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","institution_ids":["https://openalex.org/I182534213","https://openalex.org/I4210138594"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008365813","display_name":"Kathleen Kirchner","orcid":null},"institutions":[{"id":"https://openalex.org/I125989756","display_name":"Skolkovo Institute of Science and Technology","ror":"https://ror.org/03f9nc143","country_code":"RU","type":"education","lineage":["https://openalex.org/I125989756"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Kathleen Kirchner","raw_affiliation_strings":["Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow 143026, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow 143026, Russia","institution_ids":["https://openalex.org/I125989756"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000151589","display_name":"Tom Kirchner","orcid":"https://orcid.org/0000-0002-6644-3379"},"institutions":[{"id":"https://openalex.org/I125989756","display_name":"Skolkovo Institute of Science and Technology","ror":"https://ror.org/03f9nc143","country_code":"RU","type":"education","lineage":["https://openalex.org/I125989756"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Tom Kirchner","raw_affiliation_strings":["Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow 143026, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow 143026, Russia","institution_ids":["https://openalex.org/I125989756"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014755535","display_name":"Maxim V. Fedorov","orcid":"https://orcid.org/0000-0003-3901-3565"},"institutions":[{"id":"https://openalex.org/I125989756","display_name":"Skolkovo Institute of Science and Technology","ror":"https://ror.org/03f9nc143","country_code":"RU","type":"education","lineage":["https://openalex.org/I125989756"]},{"id":"https://openalex.org/I181647926","display_name":"University of Strathclyde","ror":"https://ror.org/00n3w3b69","country_code":"GB","type":"education","lineage":["https://openalex.org/I181647926"]}],"countries":["GB","RU"],"is_corresponding":false,"raw_author_name":"Maxim V. Fedorov","raw_affiliation_strings":["Department of Physics, Strathclyde University, Glasgow G4 0NG, UK","Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow 143026, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Strathclyde University, Glasgow G4 0NG, UK","institution_ids":["https://openalex.org/I181647926"]},{"raw_affiliation_string":"Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow 143026, Russia","institution_ids":["https://openalex.org/I125989756"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083085585","display_name":"Vladislav Ivani\u0161t\u0161ev","orcid":"https://orcid.org/0000-0003-4517-0540"},"institutions":[{"id":"https://openalex.org/I56085075","display_name":"University of Tartu","ror":"https://ror.org/03z77qz90","country_code":"EE","type":"education","lineage":["https://openalex.org/I56085075"]}],"countries":["EE"],"is_corresponding":true,"raw_author_name":"Vladislav B. Ivani\u0161t\u0161ev","raw_affiliation_strings":["Institute of Chemistry, University of Tartu, Ravila 14a, 50411 Tartu, Estonia"],"raw_orcid":"https://orcid.org/0000-0003-4517-0540","affiliations":[{"raw_affiliation_string":"Institute of Chemistry, University of Tartu, Ravila 14a, 50411 Tartu, Estonia","institution_ids":["https://openalex.org/I56085075"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5083085585"],"corresponding_institution_ids":["https://openalex.org/I56085075"],"apc_list":{"value":1400,"currency":"CHF","value_usd":1515},"apc_paid":{"value":1400,"currency":"CHF","value_usd":1515},"fwci":0.4155,"has_fulltext":true,"cited_by_count":12,"citation_normalized_percentile":{"value":0.54623761,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"6","issue":"4","first_page":"57","last_page":"57"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10480","display_name":"Ionic liquids properties and applications","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10480","display_name":"Ionic liquids properties and applications","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9843999743461609,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.9692000150680542,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/ionic-liquid","display_name":"Ionic liquid","score":0.8138114809989929},{"id":"https://openalex.org/keywords/scripting-language","display_name":"Scripting language","score":0.7527978420257568},{"id":"https://openalex.org/keywords/nanomaterials","display_name":"Nanomaterials","score":0.6308677196502686},{"id":"https://openalex.org/keywords/slab","display_name":"Slab","score":0.598442792892456},{"id":"https://openalex.org/keywords/ionic-bonding","display_name":"Ionic bonding","score":0.527825653553009},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.5162420272827148},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.508672297000885},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4921957552433014},{"id":"https://openalex.org/keywords/computation","display_name":"Computation","score":0.46904096007347107},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.4625154733657837},{"id":"https://openalex.org/keywords/workflow","display_name":"Workflow","score":0.4601950943470001},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.4337453544139862},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.3889312148094177},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.25223201513290405},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.21488991379737854},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1990414559841156},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.1950889229774475},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.18123233318328857},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.1523008942604065},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.07632416486740112},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.06965911388397217}],"concepts":[{"id":"https://openalex.org/C154881586","wikidata":"https://www.wikidata.org/wiki/Q898579","display_name":"Ionic liquid","level":3,"score":0.8138114809989929},{"id":"https://openalex.org/C61423126","wikidata":"https://www.wikidata.org/wiki/Q187432","display_name":"Scripting language","level":2,"score":0.7527978420257568},{"id":"https://openalex.org/C138631740","wikidata":"https://www.wikidata.org/wiki/Q967847","display_name":"Nanomaterials","level":2,"score":0.6308677196502686},{"id":"https://openalex.org/C113740112","wikidata":"https://www.wikidata.org/wiki/Q5904738","display_name":"Slab","level":2,"score":0.598442792892456},{"id":"https://openalex.org/C2182769","wikidata":"https://www.wikidata.org/wiki/Q62500","display_name":"Ionic bonding","level":3,"score":0.527825653553009},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5162420272827148},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.508672297000885},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4921957552433014},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.46904096007347107},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.4625154733657837},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.4601950943470001},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4337453544139862},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3889312148094177},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.25223201513290405},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.21488991379737854},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1990414559841156},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.1950889229774475},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.18123233318328857},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.1523008942604065},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07632416486740112},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.06965911388397217},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0},{"id":"https://openalex.org/C8058405","wikidata":"https://www.wikidata.org/wiki/Q46255","display_name":"Geophysics","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.3390/computation6040057","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation6040057","pdf_url":"https://www.mdpi.com/2079-3197/6/4/57/pdf?version=1542089034","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},{"id":"pmh:oai:strathprints.strath.ac.uk:66786","is_oa":false,"landing_page_url":"https://strathprints.strath.ac.uk/view/author/861447.html>","pdf_url":null,"source":{"id":"https://openalex.org/S4306402226","display_name":"Strathprints: The University of Strathclyde institutional repository (University of Strathclyde)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I181647926","host_organization_name":"University of Strathclyde","host_organization_lineage":["https://openalex.org/I181647926"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"Article"},{"id":"pmh:oai:doaj.org/article:e6a7e3efaac3451898b91f319629b17c","is_oa":false,"landing_page_url":"https://doaj.org/article/e6a7e3efaac3451898b91f319629b17c","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Computation, Vol 6, Iss 4, p 57 (2018)","raw_type":"article"},{"id":"pmh:oai:mdpi.com:/2079-3197/6/4/57/","is_oa":true,"landing_page_url":"http://dx.doi.org/10.3390/computation6040057","pdf_url":null,"source":{"id":"https://openalex.org/S4306400947","display_name":"MDPI (MDPI AG)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210097602","host_organization_name":"Multidisciplinary Digital Publishing Institute (Switzerland)","host_organization_lineage":["https://openalex.org/I4210097602"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Computation","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.3390/computation6040057","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation6040057","pdf_url":"https://www.mdpi.com/2079-3197/6/4/57/pdf?version=1542089034","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2295228422","display_name":null,"funder_award_id":"UID/QUI/00081/201","funder_id":"https://openalex.org/F4320334779","funder_display_name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia"},{"id":"https://openalex.org/G299573334","display_name":null,"funder_award_id":"POCI/01/0145/FEDER/007265","funder_id":"https://openalex.org/F4320334779","funder_display_name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia"},{"id":"https://openalex.org/G3390260806","display_name":null,"funder_award_id":"EP/K000586/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G3774661659","display_name":null,"funder_award_id":"UID/QUI/50006/2013","funder_id":"https://openalex.org/F4320334779","funder_display_name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia"},{"id":"https://openalex.org/G3942108539","display_name":"Towards high-throughput design of ionic liquids\u2013electrode interfaces: combined computational and experimental approach","funder_award_id":"PUT1107","funder_id":"https://openalex.org/F4320321090","funder_display_name":"Eesti Teadusagentuur"},{"id":"https://openalex.org/G4167685516","display_name":"West of Scotland Supercomputing Centre for Academia and Industry (Capital)","funder_award_id":"EP/K000586/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G4194561371","display_name":null,"funder_award_id":"TK141","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"},{"id":"https://openalex.org/G4874873194","display_name":null,"funder_award_id":"NORTE-01-0145-FEDER-000011","funder_id":"https://openalex.org/F4320334779","funder_display_name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia"},{"id":"https://openalex.org/G6682545488","display_name":null,"funder_award_id":"POCI-01-0145-FEDER-006980","funder_id":"https://openalex.org/F4320334779","funder_display_name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia"},{"id":"https://openalex.org/G6753340974","display_name":null,"funder_award_id":"SFRH/BPD/97918/2013","funder_id":"https://openalex.org/F4320334779","funder_display_name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia"},{"id":"https://openalex.org/G805176420","display_name":"Functional Micro/Mesoporous Nanomaterials for Novel Energy Conversion and Storage Systems","funder_award_id":"IUT20-13","funder_id":"https://openalex.org/F4320321090","funder_display_name":"Eesti Teadusagentuur"}],"funders":[{"id":"https://openalex.org/F4320321090","display_name":"Eesti Teadusagentuur","ror":"https://ror.org/00jjeja18"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"},{"id":"https://openalex.org/F4320334779","display_name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","ror":"https://ror.org/00snfqn58"},{"id":"https://openalex.org/F4320335322","display_name":"European Regional Development Fund","ror":"https://ror.org/00k4n6c32"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2900592014.pdf"},"referenced_works_count":43,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1971994149","https://openalex.org/W1980853278","https://openalex.org/W1983301602","https://openalex.org/W2003949305","https://openalex.org/W2013003694","https://openalex.org/W2017039383","https://openalex.org/W2019465613","https://openalex.org/W2024309125","https://openalex.org/W2039006734","https://openalex.org/W2050184601","https://openalex.org/W2096308525","https://openalex.org/W2128729126","https://openalex.org/W2147988069","https://openalex.org/W2150345533","https://openalex.org/W2160540043","https://openalex.org/W2168258097","https://openalex.org/W2170711116","https://openalex.org/W2174620412","https://openalex.org/W2185258206","https://openalex.org/W2255723434","https://openalex.org/W2279743059","https://openalex.org/W2292727904","https://openalex.org/W2330625130","https://openalex.org/W2339643305","https://openalex.org/W2484603661","https://openalex.org/W2485048203","https://openalex.org/W2560830009","https://openalex.org/W2565058004","https://openalex.org/W2584013293","https://openalex.org/W2601081289","https://openalex.org/W2602611251","https://openalex.org/W2617171480","https://openalex.org/W2739439285","https://openalex.org/W2768000168","https://openalex.org/W2768187609","https://openalex.org/W2777592556","https://openalex.org/W2788666491","https://openalex.org/W2804703000","https://openalex.org/W3102457076","https://openalex.org/W3105257228","https://openalex.org/W3105360150","https://openalex.org/W3149078497"],"related_works":["https://openalex.org/W2002226878","https://openalex.org/W2072536863","https://openalex.org/W2352741502","https://openalex.org/W2912484274","https://openalex.org/W2074311840","https://openalex.org/W2166530799","https://openalex.org/W2352093165","https://openalex.org/W2383223347","https://openalex.org/W2095578419","https://openalex.org/W2378638929"],"abstract_inverted_index":{"Computational":[0],"modeling":[1,52],"is":[2,17],"more":[3,5],"and":[4,32,39,55,60,66,70,106],"often":[6],"used":[7],"in":[8,37,58],"studies":[9],"of":[10,21,53,77,94,101,109],"novel":[11],"ionic":[12,56,95,103],"liquids.":[13],"The":[14],"inevitable":[15],"side-effect":[16],"the":[18,75,85],"growing":[19],"number":[20],"similar":[22],"computations":[23],"that":[24,43],"require":[25],"automation.":[26],"This":[27],"article":[28],"introduces":[29],"NaRIBaS":[30,62,86],"(Nanomaterials":[31],"Room":[33],"Temperature":[34],"Ionic":[35],"Liquids":[36],"Bulk":[38],"Slab)\u2014a":[40],"scripting":[41],"framework":[42],"combines":[44],"bash":[45],"scripts":[46],"with":[47],"computational":[48],"codes":[49],"to":[50,64,83],"ease":[51],"nanomaterials":[54],"liquids":[57,104],"bulk":[59,102],"slab.":[61],"helps":[63],"organize":[65],"document":[67],"all":[68],"input":[69],"output":[71],"data,":[72],"thus,":[73],"improving":[74],"reproducibility":[76],"computations.":[78],"Three":[79],"examples":[80],"are":[81],"given":[82],"illustrate":[84],"workflows":[87],"for":[88],"density":[89],"functional":[90],"theory":[91],"(DFT)":[92],"calculations":[93],"pairs,":[96],"molecular":[97],"dynamics":[98],"(MD)":[99],"simulations":[100,108],"(ILs),":[105],"MD":[107],"ILs":[110],"at":[111],"an":[112],"interface.":[113]},"counts_by_year":[{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1}],"updated_date":"2026-07-02T09:51:11.867554","created_date":"2025-10-10T00:00:00"}