{"id":"https://openalex.org/W1987623725","doi":"https://doi.org/10.1016/j.comptc.2014.04.014","title":"Hydration of HNO3\u2013HOCl clusters: Bonding properties","display_name":"Hydration of HNO3\u2013HOCl clusters: Bonding properties","publication_year":2014,"publication_date":"2014-04-24","ids":{"openalex":"https://openalex.org/W1987623725","doi":"https://doi.org/10.1016/j.comptc.2014.04.014","mag":"1987623725"},"language":"en","primary_location":{"id":"doi:10.1016/j.comptc.2014.04.014","doi":"https://doi.org/10.1016/j.comptc.2014.04.014","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.comptc.2014.04.014","pdf_url":null,"source":{"id":"https://openalex.org/S137947318","display_name":"Computational and Theoretical Chemistry","issn_l":"2210-271X","issn":["2210-271X","2210-2728"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","norway-1","poland-40","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational and Theoretical Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5023769508","display_name":"Fatime Mine Balc\u0131","orcid":"https://orcid.org/0000-0002-4053-8521","observed_orcids":["https://orcid.org/0000-0002-4053-8521"]},"institutions":[{"id":"https://openalex.org/I175124709","display_name":"S\u00fcleyman Demirel \u00dcniversitesi","ror":"https://ror.org/04fjtte88","country_code":"TR","type":"education","lineage":["https://openalex.org/I175124709"]}],"countries":["TR"],"is_corresponding":true,"raw_author_name":"F. Mine Balc\u0131","raw_affiliation_strings":["Department of Chemistry, Suleyman Demirel University, 32260 Isparta, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Suleyman Demirel University, 32260 Isparta, Turkey","institution_ids":["https://openalex.org/I175124709"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032099480","display_name":"Nevin Uras-Aytemiz","orcid":"https://orcid.org/0000-0001-5127-3568","observed_orcids":["https://orcid.org/0000-0001-5127-3568"]},"institutions":[{"id":"https://openalex.org/I173761726","display_name":"Karab\u00fck University","ror":"https://ror.org/04wy7gp54","country_code":"TR","type":"education","lineage":["https://openalex.org/I173761726"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Nevin Uras-Aytemiz","raw_affiliation_strings":["Department of Polymer Engineering, Karabuk University, 78050 Karabuk, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Polymer Engineering, Karabuk University, 78050 Karabuk, Turkey","institution_ids":["https://openalex.org/I173761726"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055686675","display_name":"Rafael M. Escribano","orcid":"https://orcid.org/0000-0002-3048-9420","observed_orcids":["https://orcid.org/0000-0002-3048-9420"]},"institutions":[{"id":"https://openalex.org/I4210158687","display_name":"Instituto de Estructura de la Materia","ror":"https://ror.org/05rtchs68","country_code":"ES","type":"facility","lineage":["https://openalex.org/I4210158687"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Rafael Escribano","raw_affiliation_strings":["Instituto de Estructura de la Materia, IEM-CSIC, Serrano 123, 28006 Madrid, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Instituto de Estructura de la Materia, IEM-CSIC, Serrano 123, 28006 Madrid, Spain","institution_ids":["https://openalex.org/I4210158687"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5024235757","display_name":"Pedro C. G\u00f3mez","orcid":"https://orcid.org/0000-0001-9648-3331","observed_orcids":["https://orcid.org/0000-0001-9648-3331"]},"institutions":[{"id":"https://openalex.org/I121748325","display_name":"Universidad Complutense de Madrid","ror":"https://ror.org/02p0gd045","country_code":"ES","type":"education","lineage":["https://openalex.org/I121748325"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Pedro C. G\u00f3mez","raw_affiliation_strings":["Unidad Asociada Qu\u00edmica F\u00edsica UCM/IEM-CSIC, Departamento de Qu\u00edmica F\u00edsica I, Universidad Complutense, 28040 Madrid, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Unidad Asociada Qu\u00edmica F\u00edsica UCM/IEM-CSIC, Departamento de Qu\u00edmica F\u00edsica I, Universidad Complutense, 28040 Madrid, Spain","institution_ids":["https://openalex.org/I121748325"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5023769508"],"corresponding_institution_ids":["https://openalex.org/I175124709"],"apc_list":{"value":3870,"currency":"USD","value_usd":3870},"apc_paid":null,"fwci":0.1473,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.40790634,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":93},"biblio":{"volume":"1038","issue":null,"first_page":"71","last_page":"77"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.5824999809265137,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.5824999809265137,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10075","display_name":"Atmospheric chemistry and aerosols","score":0.16300000250339508,"subfield":{"id":"https://openalex.org/subfields/1902","display_name":"Atmospheric Science"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.10599999874830246,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/water-clusters","display_name":"water clusters","score":0.515999972820282},{"id":"https://openalex.org/keywords/proton-transfer","display_name":"proton transfer","score":0.8640000224113464},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.7139999866485596},{"id":"https://openalex.org/keywords/electron-density-at-bond-critical-points","display_name":"electron density at bond critical points","score":0.8529999852180481},{"id":"https://openalex.org/keywords/atomic-charges","display_name":"atomic charges","score":0.9049999713897705},{"id":"https://openalex.org/keywords/mulliken-charges","display_name":"Mulliken charges","score":0.7089999914169312},{"id":"https://openalex.org/keywords/natural-bond-orbital-charges","display_name":"natural bond orbital charges","score":0.7480000257492065},{"id":"https://openalex.org/keywords/bader-charge","display_name":"Bader charge","score":0.9309999942779541},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"potential energy surface","score":0.7519999742507935},{"id":"https://openalex.org/keywords/degree-of-ionization","display_name":"degree of ionization","score":0.5389999747276306},{"id":"https://openalex.org/keywords/vibrational-spectra","display_name":"vibrational spectra","score":0.7490000128746033},{"id":"https://openalex.org/keywords/atmospheric-aerosol-chemistry","display_name":"atmospheric aerosol chemistry","score":0.4620000123977661}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.9403475522994995},{"id":"https://openalex.org/C54516573","wikidata":"https://www.wikidata.org/wiki/Q2294","display_name":"Proton","level":2,"score":0.6480662226676941},{"id":"https://openalex.org/C198291218","wikidata":"https://www.wikidata.org/wiki/Q190382","display_name":"Ionization","level":3,"score":0.5648716688156128},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5372794270515442},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.5234743356704712},{"id":"https://openalex.org/C125485243","wikidata":"https://www.wikidata.org/wiki/Q905186","display_name":"Electron density","level":3,"score":0.5066543221473694},{"id":"https://openalex.org/C2182769","wikidata":"https://www.wikidata.org/wiki/Q62500","display_name":"Ionic bonding","level":3,"score":0.4840790331363678},{"id":"https://openalex.org/C123669783","wikidata":"https://www.wikidata.org/wiki/Q902898","display_name":"Electron transfer","level":2,"score":0.47713541984558105},{"id":"https://openalex.org/C53323650","wikidata":"https://www.wikidata.org/wiki/Q1118362","display_name":"Proton affinity","level":4,"score":0.4296555817127228},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.36292245984077454},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3604552149772644},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.3573165237903595},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.2643960118293762},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.26245513558387756},{"id":"https://openalex.org/C30095370","wikidata":"https://www.wikidata.org/wiki/Q899488","display_name":"Protonation","level":3,"score":0.08278879523277283},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07279601693153381},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1016/j.comptc.2014.04.014","doi":"https://doi.org/10.1016/j.comptc.2014.04.014","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.comptc.2014.04.014","pdf_url":null,"source":{"id":"https://openalex.org/S137947318","display_name":"Computational and Theoretical Chemistry","issn_l":"2210-271X","issn":["2210-271X","2210-2728"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","norway-1","poland-40","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational and Theoretical Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:digital.csic.es:10261/110290","doi":null,"is_oa":false,"landing_page_url":"http://hdl.handle.net/10261/110290","pdf_url":null,"source":{"id":"https://openalex.org/S4306400616","display_name":"DIGITAL.CSIC (Spanish National Research Council (CSIC))","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I134820265","host_organization_name":"Consejo Superior de Investigaciones Cient\u00edficas","host_organization_lineage":["https://openalex.org/I134820265"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Art\u00edculo"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":23,"referenced_works":["https://openalex.org/W1643204570","https://openalex.org/W1945952380","https://openalex.org/W1966269167","https://openalex.org/W1974339158","https://openalex.org/W1980268848","https://openalex.org/W1980439585","https://openalex.org/W1992664838","https://openalex.org/W1993383767","https://openalex.org/W1998514222","https://openalex.org/W2003828025","https://openalex.org/W2006266274","https://openalex.org/W2009293880","https://openalex.org/W2024069012","https://openalex.org/W2027868189","https://openalex.org/W2084304371","https://openalex.org/W2092194749","https://openalex.org/W2121212250","https://openalex.org/W2154846317","https://openalex.org/W2160562679","https://openalex.org/W2183596837","https://openalex.org/W2316751404","https://openalex.org/W2330597381","https://openalex.org/W4253868351"],"related_works":["https://openalex.org/W1980268848","https://openalex.org/W4414709853","https://openalex.org/W2003950150","https://openalex.org/W2046327074","https://openalex.org/W2090544579","https://openalex.org/W1945952380","https://openalex.org/W2062559071","https://openalex.org/W2777876081","https://openalex.org/W2018502857","https://openalex.org/W2060306711"],"abstract_inverted_index":null,"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2017,"cited_by_count":1}],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2016-06-24T00:00:00"}