{"id":"https://openalex.org/W2891866732","doi":"https://doi.org/10.3390/computation6040051","title":"Can Combined Electrostatic and Polarization Effects Alone Explain the F\u00b7\u00b7\u00b7F Negative-Negative Bonding in Simple Fluoro-Substituted Benzene Derivatives? A First-Principles Perspective","display_name":"Can Combined Electrostatic and Polarization Effects Alone Explain the F\u00b7\u00b7\u00b7F Negative-Negative Bonding in Simple Fluoro-Substituted Benzene Derivatives? A First-Principles Perspective","publication_year":2018,"publication_date":"2018-09-20","ids":{"openalex":"https://openalex.org/W2891866732","doi":"https://doi.org/10.3390/computation6040051","mag":"2891866732"},"language":"en","primary_location":{"id":"doi:10.3390/computation6040051","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation6040051","pdf_url":"https://www.mdpi.com/2079-3197/6/4/51/pdf?version=1537433082","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/2079-3197/6/4/51/pdf?version=1537433082","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5051428378","display_name":"Pradeep R. Varadwaj","orcid":"https://orcid.org/0000-0002-7102-3133"},"institutions":[{"id":"https://openalex.org/I73613424","display_name":"National Institute of Advanced Industrial Science and Technology","ror":"https://ror.org/01703db54","country_code":"JP","type":"government","lineage":["https://openalex.org/I73613424"]},{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Pradeep R. Varadwaj","raw_affiliation_strings":["Department of Chemical System Engineering, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan","National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical System Engineering, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan","institution_ids":["https://openalex.org/I74801974"]},{"raw_affiliation_string":"National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568, Japan","institution_ids":["https://openalex.org/I73613424"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087136489","display_name":"Arpita Varadwaj","orcid":"https://orcid.org/0000-0001-8779-789X"},"institutions":[{"id":"https://openalex.org/I73613424","display_name":"National Institute of Advanced Industrial Science and Technology","ror":"https://ror.org/01703db54","country_code":"JP","type":"government","lineage":["https://openalex.org/I73613424"]},{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Arpita Varadwaj","raw_affiliation_strings":["Department of Chemical System Engineering, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan","National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical System Engineering, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan","institution_ids":["https://openalex.org/I74801974"]},{"raw_affiliation_string":"National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568, Japan","institution_ids":["https://openalex.org/I73613424"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080064731","display_name":"Helder M. Marques","orcid":"https://orcid.org/0000-0003-1675-3835"},"institutions":[{"id":"https://openalex.org/I192619145","display_name":"University of the Witwatersrand","ror":"https://ror.org/03rp50x72","country_code":"ZA","type":"education","lineage":["https://openalex.org/I192619145"]}],"countries":["ZA"],"is_corresponding":false,"raw_author_name":"Helder M. Marques","raw_affiliation_strings":["Molecular Sciences Institute, School of Chemistry, University of the Witwatersrand, Johannesburg 2050, South Africa"],"raw_orcid":"https://orcid.org/0000-0003-1675-3835","affiliations":[{"raw_affiliation_string":"Molecular Sciences Institute, School of Chemistry, University of the Witwatersrand, Johannesburg 2050, South Africa","institution_ids":["https://openalex.org/I192619145"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5056233837","display_name":"Koichi Yamashita","orcid":"https://orcid.org/0000-0002-6226-3194"},"institutions":[{"id":"https://openalex.org/I73613424","display_name":"National Institute of Advanced Industrial Science and Technology","ror":"https://ror.org/01703db54","country_code":"JP","type":"government","lineage":["https://openalex.org/I73613424"]},{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Koichi Yamashita","raw_affiliation_strings":["Department of Chemical System Engineering, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan","National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical System Engineering, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan","institution_ids":["https://openalex.org/I74801974"]},{"raw_affiliation_string":"National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568, Japan","institution_ids":["https://openalex.org/I73613424"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5051428378"],"corresponding_institution_ids":["https://openalex.org/I73613424","https://openalex.org/I74801974"],"apc_list":{"value":1400,"currency":"CHF","value_usd":1515},"apc_paid":{"value":1400,"currency":"CHF","value_usd":1515},"fwci":1.5892,"has_fulltext":false,"cited_by_count":45,"citation_normalized_percentile":{"value":0.82936745,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"6","issue":"4","first_page":"51","last_page":"51"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12646","display_name":"Inorganic Fluorides and Related Compounds","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T12646","display_name":"Inorganic Fluorides and Related Compounds","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T10798","display_name":"Crystallography and molecular interactions","score":0.9998000264167786,"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":0.9991999864578247,"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/chemistry","display_name":"Chemistry","score":0.631546139717102},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.5838571786880493},{"id":"https://openalex.org/keywords/atoms-in-molecules","display_name":"Atoms in molecules","score":0.5092920064926147},{"id":"https://openalex.org/keywords/intermolecular-force","display_name":"Intermolecular force","score":0.5015518665313721},{"id":"https://openalex.org/keywords/electrostatics","display_name":"Electrostatics","score":0.49084073305130005},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.474906325340271},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.47314417362213135},{"id":"https://openalex.org/keywords/non-covalent-interactions","display_name":"Non-covalent interactions","score":0.4499717950820923},{"id":"https://openalex.org/keywords/interaction-energy","display_name":"Interaction energy","score":0.441629022359848},{"id":"https://openalex.org/keywords/halogen-bond","display_name":"Halogen bond","score":0.43359264731407166},{"id":"https://openalex.org/keywords/covalent-bond","display_name":"Covalent bond","score":0.41922321915626526},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.37042975425720215},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.17140114307403564},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.1369377076625824},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.10172379016876221}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.631546139717102},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5838571786880493},{"id":"https://openalex.org/C63385615","wikidata":"https://www.wikidata.org/wiki/Q2869600","display_name":"Atoms in molecules","level":3,"score":0.5092920064926147},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.5015518665313721},{"id":"https://openalex.org/C117626034","wikidata":"https://www.wikidata.org/wiki/Q26336","display_name":"Electrostatics","level":2,"score":0.49084073305130005},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.474906325340271},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.47314417362213135},{"id":"https://openalex.org/C137277065","wikidata":"https://www.wikidata.org/wiki/Q2915446","display_name":"Non-covalent interactions","level":4,"score":0.4499717950820923},{"id":"https://openalex.org/C22499117","wikidata":"https://www.wikidata.org/wiki/Q2253702","display_name":"Interaction energy","level":3,"score":0.441629022359848},{"id":"https://openalex.org/C23029723","wikidata":"https://www.wikidata.org/wiki/Q1193318","display_name":"Halogen bond","level":4,"score":0.43359264731407166},{"id":"https://openalex.org/C180577832","wikidata":"https://www.wikidata.org/wiki/Q127920","display_name":"Covalent bond","level":2,"score":0.41922321915626526},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.37042975425720215},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.17140114307403564},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.1369377076625824},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.10172379016876221}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.3390/computation6040051","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation6040051","pdf_url":"https://www.mdpi.com/2079-3197/6/4/51/pdf?version=1537433082","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:doaj.org/article:7125e07113044b17abb0737d97ac6e55","is_oa":true,"landing_page_url":"https://doaj.org/article/7125e07113044b17abb0737d97ac6e55","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":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Computation, Vol 6, Iss 4, p 51 (2018)","raw_type":"article"},{"id":"pmh:oai:mdpi.com:/2079-3197/6/4/51/","is_oa":true,"landing_page_url":"http://dx.doi.org/10.3390/computation6040051","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/computation6040051","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation6040051","pdf_url":"https://www.mdpi.com/2079-3197/6/4/51/pdf?version=1537433082","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":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":132,"referenced_works":["https://openalex.org/W194734917","https://openalex.org/W921071510","https://openalex.org/W1270740567","https://openalex.org/W1519670132","https://openalex.org/W1548914255","https://openalex.org/W1579705304","https://openalex.org/W1921752713","https://openalex.org/W1966142221","https://openalex.org/W1982346259","https://openalex.org/W1984873139","https://openalex.org/W1986425648","https://openalex.org/W1987451040","https://openalex.org/W1988080518","https://openalex.org/W1989082587","https://openalex.org/W1990437495","https://openalex.org/W1991951822","https://openalex.org/W1996463217","https://openalex.org/W2004052472","https://openalex.org/W2009292272","https://openalex.org/W2011314249","https://openalex.org/W2015077591","https://openalex.org/W2016373164","https://openalex.org/W2018398804","https://openalex.org/W2018707622","https://openalex.org/W2021200484","https://openalex.org/W2026598007","https://openalex.org/W2028734837","https://openalex.org/W2029667189","https://openalex.org/W2034157840","https://openalex.org/W2038413105","https://openalex.org/W2042185156","https://openalex.org/W2043932978","https://openalex.org/W2043949233","https://openalex.org/W2044650509","https://openalex.org/W2045886530","https://openalex.org/W2047118214","https://openalex.org/W2049619433","https://openalex.org/W2049692419","https://openalex.org/W2050021502","https://openalex.org/W2050584428","https://openalex.org/W2050890227","https://openalex.org/W2051112229","https://openalex.org/W2053631370","https://openalex.org/W2053747405","https://openalex.org/W2054704030","https://openalex.org/W2057396486","https://openalex.org/W2062489417","https://openalex.org/W2066233477","https://openalex.org/W2071304330","https://openalex.org/W2073582137","https://openalex.org/W2074836128","https://openalex.org/W2075869609","https://openalex.org/W2076074045","https://openalex.org/W2078641649","https://openalex.org/W2081617616","https://openalex.org/W2087760578","https://openalex.org/W2090157995","https://openalex.org/W2092019027","https://openalex.org/W2092372406","https://openalex.org/W2093880244","https://openalex.org/W2103463892","https://openalex.org/W2104919283","https://openalex.org/W2120239447","https://openalex.org/W2120723545","https://openalex.org/W2121828318","https://openalex.org/W2126577457","https://openalex.org/W2128709226","https://openalex.org/W2132525235","https://openalex.org/W2137396107","https://openalex.org/W2138333499","https://openalex.org/W2142548785","https://openalex.org/W2144062291","https://openalex.org/W2148941593","https://openalex.org/W2165049467","https://openalex.org/W2171356682","https://openalex.org/W2227260444","https://openalex.org/W2252495891","https://openalex.org/W2262253939","https://openalex.org/W2264719596","https://openalex.org/W2265596863","https://openalex.org/W2269242137","https://openalex.org/W2295027714","https://openalex.org/W2310719800","https://openalex.org/W2315097482","https://openalex.org/W2320469608","https://openalex.org/W2321473413","https://openalex.org/W2328657194","https://openalex.org/W2330535322","https://openalex.org/W2406412819","https://openalex.org/W2463313875","https://openalex.org/W2483548563","https://openalex.org/W2515839711","https://openalex.org/W2546643677","https://openalex.org/W2551206841","https://openalex.org/W2563827843","https://openalex.org/W2580702103","https://openalex.org/W2586591771","https://openalex.org/W2586688547","https://openalex.org/W2590947726","https://openalex.org/W2599536538","https://openalex.org/W2600249172","https://openalex.org/W2605800723","https://openalex.org/W2610518619","https://openalex.org/W2610649463","https://openalex.org/W2613231944","https://openalex.org/W2613386458","https://openalex.org/W2673783659","https://openalex.org/W2695831183","https://openalex.org/W2731581585","https://openalex.org/W2734476029","https://openalex.org/W2735926312","https://openalex.org/W2746473086","https://openalex.org/W2757289798","https://openalex.org/W2767736415","https://openalex.org/W2768827701","https://openalex.org/W2770472090","https://openalex.org/W2770938724","https://openalex.org/W2771579308","https://openalex.org/W2774592216","https://openalex.org/W2776821704","https://openalex.org/W2778199472","https://openalex.org/W2783856220","https://openalex.org/W2790202950","https://openalex.org/W2791612975","https://openalex.org/W2806086006","https://openalex.org/W3105497140","https://openalex.org/W4231906938","https://openalex.org/W4388166534","https://openalex.org/W4397523360","https://openalex.org/W4398100497","https://openalex.org/W6650121407","https://openalex.org/W6681989524"],"related_works":["https://openalex.org/W2921267589","https://openalex.org/W1988484609","https://openalex.org/W2473381192","https://openalex.org/W2021592505","https://openalex.org/W4240688622","https://openalex.org/W2096058748","https://openalex.org/W2000753651","https://openalex.org/W2014699194","https://openalex.org/W2060689159","https://openalex.org/W1977570239"],"abstract_inverted_index":{"The":[0,106],"divergence":[1],"of":[2,7,21,50,58,71,110,154,161,180,219,226,229,236,246,252,264,271,283,292,295,308,310],"fluorine-based":[3],"systems":[4],"and":[5,32,73,108,132,165,191,249,314],"significance":[6],"their":[8,116,183],"nascent":[9],"non-covalent":[10,60],"chemistry":[11],"in":[12,17,46,67,104,139,163,279,302],"molecular":[13,206],"assemblies":[14],"are":[15,85,100,113,177],"presented":[16],"a":[18,123,178,284],"brief":[19],"review":[20],"the":[22,41,56,68,134,141,146,151,155,174,204,234,243,250,256,262,265,269,272,276,280,293,296,306,315],"field.":[23],"Emphasis":[24],"has":[25],"been":[26,81],"placed":[27],"to":[28,88],"show":[29,93],"that":[30,98,120,213],"type-I":[31],"-II":[33],"halogen-centered":[34],"F\u00b7\u00b7\u00b7F":[35,175],"long-ranged":[36],"intermolecular":[37,316],"distances":[38],"viable":[39],"between":[40,217],"entirely":[42],"negative":[43,117],"fluorine":[44],"atoms":[45,274,313],"some":[47],"fluoro-substituted":[48],"dimers":[49],"C6H6":[51],"can":[52,199],"be":[53,200],"regarded":[54],"as":[55,255,278],"consequence":[57,179],"significant":[59],"attractive":[61,64],"interactions.":[62],"Such":[63],"interactions":[65,112,198,317],"observed":[66],"solid-state":[69],"structures":[70],"C6F6":[72],"other":[74,253],"similar":[75],"fluorine-substituted":[76],"aromatic":[77],"compounds":[78],"have":[79],"frequently":[80],"underappreciated.":[82],"While":[83],"these":[84,99,111],"often":[86,214],"ascribed":[87],"crystal":[89],"packing":[90],"effects,":[91],"we":[92],"using":[94,126],"first-principles":[95],"level":[96],"calculations":[97],"much":[101],"more":[102],"fundamental":[103],"nature.":[105],"stability":[107],"reliability":[109],"supported":[114],"by":[115,149,182,203,224,233],"binding":[118],"energies":[119],"emerge":[121],"from":[122,133],"supermolecular":[124],"procedure":[125],"MP2":[127],"(second-order":[128],"M\u00f8ller-Plesset":[129],"perturbation":[130],"theory),":[131],"Symmetry":[135],"Adapted":[136],"Perturbation":[137],"Theory,":[138],"which":[140],"latter":[142],"does":[143,258],"not":[144,259],"determine":[145],"interaction":[147],"energy":[148,153],"computing":[150],"total":[152],"monomers":[156,277],"or":[157],"dimer.":[158],"Quantum":[159],"Theory":[160],"Atoms":[162],"Molecules":[164],"Reduced":[166],"Density":[167],"Gradient":[168],"Non-Covalent":[169],"Index":[170],"charge-density-based":[171],"approaches":[172],"confirm":[173],"contacts":[176],"attraction":[181,216],"unified":[184],"bond":[185,188],"path":[186],"(and":[187],"critical":[189],"point)":[190],"isosurface":[192],"charge":[193],"density":[194],"topologies,":[195],"respectively.":[196],"These":[197],"explained":[201],"neither":[202],"so-called":[205],"electrostatic":[207,221,237,266],"surface":[208,222],"potential":[209,223,267],"(MESP)":[210],"model":[211],"approach":[212,248,298],"demonstrates":[215],"sites":[218],"opposite":[220],"means":[225],"Coulomb\u2019s":[227],"law":[228],"electrostatics,":[230],"nor":[231],"purely":[232],"effect":[235],"polarization.":[238],"We":[239],"provide":[240],"evidence":[241,291],"against":[242],"standalone":[244],"use":[245,301],"this":[247],"overlooking":[251],"approaches,":[254],"former":[257],"allow":[260],"for":[261,299],"calculation":[263],"on":[268,275],"surfaces":[270],"overlapping":[273],"equilibrium":[281],"geometry":[282],"complex.":[285],"This":[286],"study":[287],"thus":[288],"provides":[289],"unequivocal":[290],"limitation":[294],"MESP":[297],"its":[300],"gaining":[303],"insight":[304],"into":[305],"nature":[307],"reactivity":[309],"overlapped":[311],"interacting":[312],"involved.":[318]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":8},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":8},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":9}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}