{"id":"https://openalex.org/W2931959202","doi":"https://doi.org/10.1002/qua.25946","title":"A valence bond description of the bromine halogen bond","display_name":"A valence bond description of the bromine halogen bond","publication_year":2019,"publication_date":"2019-04-01","ids":{"openalex":"https://openalex.org/W2931959202","doi":"https://doi.org/10.1002/qua.25946","mag":"2931959202"},"language":"en","primary_location":{"id":"doi:10.1002/qua.25946","doi":"https://doi.org/10.1002/qua.25946","is_oa":false,"landing_page_url":"https://doi.org/10.1002/qua.25946","pdf_url":null,"source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Quantum Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://hal.univ-lorraine.fr/hal-02196495","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5009850464","display_name":"Davide Franchini","orcid":"https://orcid.org/0000-0002-6819-4708","observed_orcids":["https://orcid.org/0000-0002-6819-4708"]},"institutions":[{"id":"https://openalex.org/I189158943","display_name":"University of Milan","ror":"https://ror.org/00wjc7c48","country_code":"IT","type":"education","lineage":["https://openalex.org/I189158943"]},{"id":"https://openalex.org/I4210155898","display_name":"National Interuniversity Consortium of Materials Science and Technology","ror":"https://ror.org/04k80k910","country_code":"IT","type":"education","lineage":["https://openalex.org/I4210155898"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Davide Franchini","raw_affiliation_strings":["Dipartimento di Chimica and INSTM UdR Universit\u00e0 degli Studi di Milano Via Golgi 19, 20133, Milan Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica and INSTM UdR Universit\u00e0 degli Studi di Milano Via Golgi 19, 20133, Milan Italy","institution_ids":["https://openalex.org/I189158943","https://openalex.org/I4210155898"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036119882","display_name":"Alessandro Genoni","orcid":"https://orcid.org/0000-0002-3511-4855","observed_orcids":["https://orcid.org/0000-0002-3511-4855"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4387156043","display_name":"Laboratoire de Physique et Chimie Th\u00e9oriques","ror":"https://ror.org/02atkd403","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4387156043","https://openalex.org/I90183372"]},{"id":"https://openalex.org/I90183372","display_name":"Universit\u00e9 de Lorraine","ror":"https://ror.org/04vfs2w97","country_code":"FR","type":"education","lineage":["https://openalex.org/I90183372"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Alessandro Genoni","raw_affiliation_strings":["Universit\u00e9 de Lorraine & CNRS, Laboratoire de Physique et Chimie Th\u00e9oriques (LPCT), UMR CNRS 7019, 1 Boulevard Arago 57078, Metz France"],"raw_orcid":"https://orcid.org/0000-0002-3511-4855","affiliations":[{"raw_affiliation_string":"Universit\u00e9 de Lorraine & CNRS, Laboratoire de Physique et Chimie Th\u00e9oriques (LPCT), UMR CNRS 7019, 1 Boulevard Arago 57078, Metz France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4387156043","https://openalex.org/I90183372"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072853557","display_name":"Federico Dapiaggi","orcid":"https://orcid.org/0000-0001-7538-2654","observed_orcids":["https://orcid.org/0000-0001-7538-2654"]},"institutions":[{"id":"https://openalex.org/I189158943","display_name":"University of Milan","ror":"https://ror.org/00wjc7c48","country_code":"IT","type":"education","lineage":["https://openalex.org/I189158943"]},{"id":"https://openalex.org/I4210155898","display_name":"National Interuniversity Consortium of Materials Science and Technology","ror":"https://ror.org/04k80k910","country_code":"IT","type":"education","lineage":["https://openalex.org/I4210155898"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Federico Dapiaggi","raw_affiliation_strings":["Dipartimento di Chimica and INSTM UdR Universit\u00e0 degli Studi di Milano Via Golgi 19, 20133, Milan Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica and INSTM UdR Universit\u00e0 degli Studi di Milano Via Golgi 19, 20133, Milan Italy","institution_ids":["https://openalex.org/I189158943","https://openalex.org/I4210155898"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056978520","display_name":"Stefano Pieraccini","orcid":"https://orcid.org/0000-0002-7672-0720","observed_orcids":["https://orcid.org/0000-0002-7672-0720"]},"institutions":[{"id":"https://openalex.org/I189158943","display_name":"University of Milan","ror":"https://ror.org/00wjc7c48","country_code":"IT","type":"education","lineage":["https://openalex.org/I189158943"]},{"id":"https://openalex.org/I4210125115","display_name":"Institute of Molecular Science and Technologies","ror":"https://ror.org/032tyv240","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210125115","https://openalex.org/I4210155236"]},{"id":"https://openalex.org/I4210155898","display_name":"National Interuniversity Consortium of Materials Science and Technology","ror":"https://ror.org/04k80k910","country_code":"IT","type":"education","lineage":["https://openalex.org/I4210155898"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Stefano Pieraccini","raw_affiliation_strings":["CNR\u2010ISTM (Istituto di Scienze e Tecnologie Molecolari del CNR) and INSTM UdR Via Golgi 19, 20133, Milan Italy","Dipartimento di Chimica and INSTM UdR Universit\u00e0 degli Studi di Milano Via Golgi 19, 20133, Milan Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CNR\u2010ISTM (Istituto di Scienze e Tecnologie Molecolari del CNR) and INSTM UdR Via Golgi 19, 20133, Milan Italy","institution_ids":["https://openalex.org/I4210125115","https://openalex.org/I4210155898"]},{"raw_affiliation_string":"Dipartimento di Chimica and INSTM UdR Universit\u00e0 degli Studi di Milano Via Golgi 19, 20133, Milan Italy","institution_ids":["https://openalex.org/I189158943","https://openalex.org/I4210155898"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5056170111","display_name":"Maurizio Sironi","orcid":"https://orcid.org/0000-0001-5822-4849","observed_orcids":["https://orcid.org/0000-0001-5822-4849"]},"institutions":[{"id":"https://openalex.org/I189158943","display_name":"University of Milan","ror":"https://ror.org/00wjc7c48","country_code":"IT","type":"education","lineage":["https://openalex.org/I189158943"]},{"id":"https://openalex.org/I4210125115","display_name":"Institute of Molecular Science and Technologies","ror":"https://ror.org/032tyv240","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210125115","https://openalex.org/I4210155236"]},{"id":"https://openalex.org/I4210155898","display_name":"National Interuniversity Consortium of Materials Science and Technology","ror":"https://ror.org/04k80k910","country_code":"IT","type":"education","lineage":["https://openalex.org/I4210155898"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Maurizio Sironi","raw_affiliation_strings":["CNR\u2010ISTM (Istituto di Scienze e Tecnologie Molecolari del CNR) and INSTM UdR Via Golgi 19, 20133, Milan Italy","Dipartimento di Chimica and INSTM UdR Universit\u00e0 degli Studi di Milano Via Golgi 19, 20133, Milan Italy"],"raw_orcid":"https://orcid.org/0000-0001-5822-4849","affiliations":[{"raw_affiliation_string":"CNR\u2010ISTM (Istituto di Scienze e Tecnologie Molecolari del CNR) and INSTM UdR Via Golgi 19, 20133, Milan Italy","institution_ids":["https://openalex.org/I4210125115","https://openalex.org/I4210155898"]},{"raw_affiliation_string":"Dipartimento di Chimica and INSTM UdR Universit\u00e0 degli Studi di Milano Via Golgi 19, 20133, Milan Italy","institution_ids":["https://openalex.org/I189158943","https://openalex.org/I4210155898"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5056170111"],"corresponding_institution_ids":["https://openalex.org/I189158943","https://openalex.org/I4210125115","https://openalex.org/I4210155898"],"apc_list":{"value":3800,"currency":"USD","value_usd":3800},"apc_paid":null,"fwci":0.2339,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.36769171,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":95},"biblio":{"volume":"119","issue":"15","first_page":"e25946","last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9976000189781189,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9976000189781189,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0010999999940395355,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/halogen-bonding","display_name":"halogen bonding","score":0.9480000138282776},{"id":"https://openalex.org/keywords/valence-bond-theory","display_name":"valence bond theory","score":0.8519999980926514},{"id":"https://openalex.org/keywords/electron-density-depletion","display_name":"electron density depletion","score":0.843999981880188},{"id":"https://openalex.org/keywords/halogen-bond-strength","display_name":"halogen bond strength","score":0.6790000200271606}],"concepts":[{"id":"https://openalex.org/C2778689049","wikidata":"https://www.wikidata.org/wiki/Q898422","display_name":"Substituent","level":2,"score":0.7846240997314453},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7240808010101318},{"id":"https://openalex.org/C46062151","wikidata":"https://www.wikidata.org/wiki/Q19605","display_name":"Halogen","level":3,"score":0.6983444690704346},{"id":"https://openalex.org/C23029723","wikidata":"https://www.wikidata.org/wiki/Q1193318","display_name":"Halogen bond","level":4,"score":0.6952329874038696},{"id":"https://openalex.org/C178429038","wikidata":"https://www.wikidata.org/wiki/Q517973","display_name":"Valence bond theory","level":4,"score":0.6860369443893433},{"id":"https://openalex.org/C517835270","wikidata":"https://www.wikidata.org/wiki/Q879","display_name":"Bromine","level":2,"score":0.6238348484039307},{"id":"https://openalex.org/C105538167","wikidata":"https://www.wikidata.org/wiki/Q6889087","display_name":"Modern valence bond theory","level":5,"score":0.5560106635093689},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.5021462440490723},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.4975946247577667},{"id":"https://openalex.org/C168900304","wikidata":"https://www.wikidata.org/wiki/Q171407","display_name":"Valence (chemistry)","level":2,"score":0.4934603273868561},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4696832001209259},{"id":"https://openalex.org/C2779892579","wikidata":"https://www.wikidata.org/wiki/Q912138","display_name":"Acceptor","level":2,"score":0.4519129693508148},{"id":"https://openalex.org/C124600460","wikidata":"https://www.wikidata.org/wiki/Q842809","display_name":"Bond order","level":4,"score":0.4331933557987213},{"id":"https://openalex.org/C159096172","wikidata":"https://www.wikidata.org/wiki/Q2914535","display_name":"Bond strength","level":4,"score":0.4178253412246704},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3863331079483032},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.31236717104911804},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.30506274104118347},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.2835569977760315},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.2745610475540161},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2482210099697113},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.1785978376865387},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.14960643649101257},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1381291151046753},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.13015881180763245},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.10997560620307922},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0},{"id":"https://openalex.org/C2779227376","wikidata":"https://www.wikidata.org/wiki/Q6505497","display_name":"Layer (electronics)","level":2,"score":0.0},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.0},{"id":"https://openalex.org/C68928338","wikidata":"https://www.wikidata.org/wiki/Q131790","display_name":"Adhesive","level":3,"score":0.0},{"id":"https://openalex.org/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1002/qua.25946","doi":"https://doi.org/10.1002/qua.25946","is_oa":false,"landing_page_url":"https://doi.org/10.1002/qua.25946","pdf_url":null,"source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Quantum Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:HAL:hal-02196495v1","doi":null,"is_oa":true,"landing_page_url":"https://hal.univ-lorraine.fr/hal-02196495","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4405252976","host_organization_name":"Centre pour la Communication Scientifique Directe","host_organization_lineage":["https://openalex.org/I4405252976"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"International Journal of Quantum Chemistry, 2019, 119 (15), pp.e25946. ⟨10.1002/qua.25946⟩","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:air.unimi.it:2434/665301","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/2434/665301","pdf_url":null,"source":{"id":"https://openalex.org/S4306400516","display_name":"Archivio Istituzionale della Ricerca (Universita Degli Studi Di Milano)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I189158943","host_organization_name":"University of Milan","host_organization_lineage":["https://openalex.org/I189158943"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:re.public.polimi.it:11311/1269555","doi":null,"is_oa":false,"landing_page_url":"https://hdl.handle.net/11311/1269555","pdf_url":null,"source":{"id":"https://openalex.org/S4306400312","display_name":"Virtual Community of Pathological Anatomy (University of Castilla La Mancha)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I79189158","host_organization_name":"University of Castilla-La Mancha","host_organization_lineage":["https://openalex.org/I79189158"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"pmh:oai:HAL:hal-02196495v1","doi":null,"is_oa":true,"landing_page_url":"https://hal.univ-lorraine.fr/hal-02196495","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4405252976","host_organization_name":"Centre pour la Communication Scientifique Directe","host_organization_lineage":["https://openalex.org/I4405252976"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"International Journal of Quantum Chemistry, 2019, 119 (15), pp.e25946. ⟨10.1002/qua.25946⟩","raw_type":"info:eu-repo/semantics/article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G5612918682","display_name":"Original Scalable Quantum Mechanical Strategies to Refine High-Resolution Crystallographic Structures of Macromolecules","funder_award_id":"ANR-17-CE29-0005","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"}],"funders":[{"id":"https://openalex.org/F4320320883","display_name":"Agence Nationale de la Recherche","ror":"https://ror.org/00rbzpz17"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":68,"referenced_works":["https://openalex.org/W855543532","https://openalex.org/W1548914255","https://openalex.org/W1560885482","https://openalex.org/W1657311330","https://openalex.org/W1966122394","https://openalex.org/W1967566074","https://openalex.org/W1983610401","https://openalex.org/W1986751761","https://openalex.org/W1987197715","https://openalex.org/W1987918731","https://openalex.org/W1989602826","https://openalex.org/W1994822605","https://openalex.org/W2001074081","https://openalex.org/W2011795420","https://openalex.org/W2012296959","https://openalex.org/W2013192405","https://openalex.org/W2015115007","https://openalex.org/W2016795457","https://openalex.org/W2018070595","https://openalex.org/W2019398514","https://openalex.org/W2025708259","https://openalex.org/W2026598007","https://openalex.org/W2030152798","https://openalex.org/W2031962477","https://openalex.org/W2037973546","https://openalex.org/W2038014554","https://openalex.org/W2039056309","https://openalex.org/W2046604198","https://openalex.org/W2047500167","https://openalex.org/W2048939476","https://openalex.org/W2051828492","https://openalex.org/W2058363175","https://openalex.org/W2062323422","https://openalex.org/W2070036988","https://openalex.org/W2070141598","https://openalex.org/W2073911984","https://openalex.org/W2080385432","https://openalex.org/W2086279269","https://openalex.org/W2089405697","https://openalex.org/W2090457017","https://openalex.org/W2090765455","https://openalex.org/W2092372406","https://openalex.org/W2094173181","https://openalex.org/W2094365399","https://openalex.org/W2094773421","https://openalex.org/W2095274382","https://openalex.org/W2100104156","https://openalex.org/W2122112911","https://openalex.org/W2166344128","https://openalex.org/W2265596863","https://openalex.org/W2289296442","https://openalex.org/W2313047910","https://openalex.org/W2317168681","https://openalex.org/W2323875498","https://openalex.org/W2333147588","https://openalex.org/W2335540815","https://openalex.org/W2570039896","https://openalex.org/W2613559503","https://openalex.org/W2741670773","https://openalex.org/W2749819483","https://openalex.org/W2793364156","https://openalex.org/W2887716823","https://openalex.org/W2896746589","https://openalex.org/W4206278241","https://openalex.org/W4231136720","https://openalex.org/W4236962731","https://openalex.org/W4255725871","https://openalex.org/W4388166534"],"related_works":["https://openalex.org/W4362492101","https://openalex.org/W3016219253","https://openalex.org/W2048977450","https://openalex.org/W3006026487","https://openalex.org/W2030756373","https://openalex.org/W1548914255","https://openalex.org/W1995824433","https://openalex.org/W2082088214","https://openalex.org/W3149529830","https://openalex.org/W1988484609"],"abstract_inverted_index":{"Abstract":[0],"A":[1],"theoretical":[2],"investigation":[3,131],"on":[4,31,64],"the":[5,8,32,36,43,56,77,91,96,100,107,110,119,122,125,130,135,154,157,163,171,174,180,184,187],"nature":[6],"of":[7,27,35,73,82,90,95,106,124,137,159,173,186,193],"halogen":[9,37,126,175],"bond":[10,38],"through":[11],"a":[12,68,191,197],"valence\u2010bond":[13],"approach":[14],"has":[15],"been":[16],"carried":[17],"out":[18],"with":[19,46],"two":[20],"main":[21],"goals:":[22],"(a)":[23],"finding":[24],"further":[25],"confirmations":[26],"already":[28,138],"existing":[29,139],"explanations":[30],"physical":[33],"origins":[34],"and":[39,59,88,103,121,143],"(b)":[40],"possibly":[41],"enriching":[42],"current":[44],"models":[45,140],"new":[47,150],"details.":[48],"To":[49],"achieve":[50],"these":[51],"goals":[52],"we":[53,60],"have":[54,61],"exploited":[55],"spin\u2010coupled":[57,84,92,97],"method":[58],"performed":[62],"computations":[63],"RBr\u22efNH3dimers":[65],"characterized":[66],"by":[67],"different":[69,101],"electron":[70,160],"withdrawing":[71],"power":[72],"substituent":[74,185],"\uf8ffR":[75],"to":[76,114],"bromine":[78,164],"atom.":[79],"The":[80],"analysis":[81],"typical":[83],"descriptors":[85],"(eg,":[86],"shapes":[87],"overlaps":[89],"orbitals,":[93],"weights":[94],"structures)":[98],"in":[99,104,179],"cases":[102],"function":[105],"distance":[108],"between":[109],"monomers":[111],"allowed":[112],"us":[113],"draw":[115],"qualitative":[116],"conclusions":[117],"about":[118],"formation":[120],"strength":[123],"bonds.":[127],"In":[128],"particular,":[129],"not":[132,167],"only":[133,169],"confirmed":[134],"validity":[136],"(ie,":[141],"\u03c3\u2010hole":[142],"lump\u2010hole":[144],"models)":[145],"but":[146,177],"also":[147,178],"highlighted":[148],"interesting":[149],"features,":[151],"such":[152],"as":[153],"fact":[155],"that":[156],"depletion":[158],"density":[161],"around":[162],"atom":[165],"does":[166],"extend":[168],"toward":[170],"acceptor":[172],"bond,":[176],"opposite":[181],"direction":[182],"(toward":[183],"halogen),":[188],"thus":[189],"forming":[190],"sort":[192],"\u03c3\u2010tunnel,":[194],"rather":[195],"than":[196],"simple":[198],"\u03c3\u2010hole.":[199]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2020,"cited_by_count":2}],"updated_date":"2026-10-25T09:29:13.331239","created_date":"2019-04-11T00:00:00"}