{"id":"https://openalex.org/W2083052293","doi":"https://doi.org/10.1002/jcc.540160809","title":"Electrostatic bonding models: A test on group 1 and 2 metal complexes with H<sub>2</sub>O, NH<sub>3</sub>, H<sub>2</sub>S, PH<sub>3</sub>, and related ligands","display_name":"Electrostatic bonding models: A test on group 1 and 2 metal complexes with H<sub>2</sub>O, NH<sub>3</sub>, H<sub>2</sub>S, PH<sub>3</sub>, and related ligands","publication_year":1995,"publication_date":"1995-08-01","ids":{"openalex":"https://openalex.org/W2083052293","doi":"https://doi.org/10.1002/jcc.540160809","mag":"2083052293"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540160809","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160809","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","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/A5112177960","display_name":"Eric Magnusson","orcid":null},"institutions":[{"id":"https://openalex.org/I40053085","display_name":"Australian Defence Force Academy","ror":"https://ror.org/02j5s7g39","country_code":"AU","type":"education","lineage":["https://openalex.org/I31746571","https://openalex.org/I40053085","https://openalex.org/I4394709116"]},{"id":"https://openalex.org/I31746571","display_name":"UNSW Sydney","ror":"https://ror.org/03r8z3t63","country_code":"AU","type":"education","lineage":["https://openalex.org/I31746571"]}],"countries":["AU"],"is_corresponding":true,"raw_author_name":"Eric Magnusson","raw_affiliation_strings":["Department of Chemistry, University College (ADFA), The University of New South Wales, Canberra ACT 2600, Australia"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University College (ADFA), The University of New South Wales, Canberra ACT 2600, Australia","institution_ids":["https://openalex.org/I40053085","https://openalex.org/I31746571"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5112177960"],"corresponding_institution_ids":["https://openalex.org/I31746571","https://openalex.org/I40053085"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.0783,"has_fulltext":false,"cited_by_count":10,"citation_normalized_percentile":{"value":0.78840336,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"16","issue":"8","first_page":"1027","last_page":"1037"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9998999834060669,"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":0.9998999834060669,"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":0.9987999796867371,"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/T10163","display_name":"Metal complexes synthesis and properties","score":0.9980000257492065,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.8339192867279053},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.597927987575531},{"id":"https://openalex.org/keywords/formal-charge","display_name":"Formal charge","score":0.546747624874115},{"id":"https://openalex.org/keywords/divalent","display_name":"Divalent","score":0.5325455069541931},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.5133932828903198},{"id":"https://openalex.org/keywords/dipole","display_name":"Dipole","score":0.5090925097465515},{"id":"https://openalex.org/keywords/metal","display_name":"Metal","score":0.4751565158367157},{"id":"https://openalex.org/keywords/adduct","display_name":"Adduct","score":0.460460901260376},{"id":"https://openalex.org/keywords/binding-energy","display_name":"Binding energy","score":0.45034828782081604},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.45007258653640747},{"id":"https://openalex.org/keywords/point-particle","display_name":"Point particle","score":0.4378368854522705},{"id":"https://openalex.org/keywords/relaxation","display_name":"Relaxation (psychology)","score":0.42584794759750366},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4256068766117096},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.41760149598121643},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.16504842042922974},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.08492404222488403},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.08359545469284058}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8339192867279053},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.597927987575531},{"id":"https://openalex.org/C2515530","wikidata":"https://www.wikidata.org/wiki/Q1437449","display_name":"Formal charge","level":3,"score":0.546747624874115},{"id":"https://openalex.org/C74884574","wikidata":"https://www.wikidata.org/wiki/Q171407","display_name":"Divalent","level":2,"score":0.5325455069541931},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.5133932828903198},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.5090925097465515},{"id":"https://openalex.org/C544153396","wikidata":"https://www.wikidata.org/wiki/Q11426","display_name":"Metal","level":2,"score":0.4751565158367157},{"id":"https://openalex.org/C108204754","wikidata":"https://www.wikidata.org/wiki/Q353392","display_name":"Adduct","level":2,"score":0.460460901260376},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.45034828782081604},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.45007258653640747},{"id":"https://openalex.org/C175749648","wikidata":"https://www.wikidata.org/wiki/Q1068091","display_name":"Point particle","level":2,"score":0.4378368854522705},{"id":"https://openalex.org/C2776029896","wikidata":"https://www.wikidata.org/wiki/Q3935810","display_name":"Relaxation (psychology)","level":2,"score":0.42584794759750366},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4256068766117096},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.41760149598121643},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.16504842042922974},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08492404222488403},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.08359545469284058},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"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/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0},{"id":"https://openalex.org/C77805123","wikidata":"https://www.wikidata.org/wiki/Q161272","display_name":"Social psychology","level":1,"score":0.0},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540160809","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160809","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Computational Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320334704","display_name":"Australian Research Council","ror":"https://ror.org/05mmh0f86"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":24,"referenced_works":["https://openalex.org/W1968695600","https://openalex.org/W1971275758","https://openalex.org/W1978857818","https://openalex.org/W1982032274","https://openalex.org/W1999917778","https://openalex.org/W2005347185","https://openalex.org/W2007828203","https://openalex.org/W2008708918","https://openalex.org/W2010050820","https://openalex.org/W2014416110","https://openalex.org/W2023972069","https://openalex.org/W2033291930","https://openalex.org/W2043879890","https://openalex.org/W2044490585","https://openalex.org/W2053110201","https://openalex.org/W2062108883","https://openalex.org/W2063685903","https://openalex.org/W2068617439","https://openalex.org/W2075381847","https://openalex.org/W2075557069","https://openalex.org/W2094802486","https://openalex.org/W2167590372","https://openalex.org/W2951869189","https://openalex.org/W4249430587"],"related_works":["https://openalex.org/W2099163750","https://openalex.org/W1983113636","https://openalex.org/W2014190932","https://openalex.org/W2165143094","https://openalex.org/W2149247615","https://openalex.org/W4234765684","https://openalex.org/W2009853084","https://openalex.org/W1996037693","https://openalex.org/W2074934392","https://openalex.org/W2372086205"],"abstract_inverted_index":{"Abstract":[0],"Electrostatic":[1],"models":[2,134],"frequently":[3],"proposed":[4],"to":[5],"describe":[6],"ion\u2013molecule":[7],"interactions":[8],"have":[9],"been":[10],"tested":[11],"on":[12,60,139,185],"the":[13,44,92,102,110,114,124,133,137,145,177],"adducts":[14,61],"formed":[15,62],"by":[16,171,195],"Group":[17],"1":[18],"and":[19,38,76,98],"2":[20,24,30],"cations":[21],"with":[22,49,63,97],"H":[23,29],"O,":[25],"NH":[26],"3":[27,33],",":[28,34,66,69,72,75],"S,":[31],"PH":[32],"their":[35,39],"methyl":[36,159],"analogs,":[37],"anions.":[40],"The":[41,80,89,120,174],"results":[42],"from":[43],"model":[45,83,106,122],"calculations":[46,51],"were":[47],"compared":[48],"all\u2010electron":[50],"(geometry":[52],"optimized,":[53],"MP2,":[54],"TZP":[55],"basis":[56],"sets)":[57],"carried":[58],"out":[59],"Li":[64],"+":[65,68,71],"Na":[67],"K":[70],"Ca":[73],"2+":[74,78],"Mg":[77],".":[79],"electrostatic":[81],"potential":[82],"was":[84,95,123],"utilized":[85],"in":[86,144],"two":[87],"ways:":[88],"attraction":[90],"of":[91,101,109,141,180],"point":[93,126],"charge":[94],"calculated":[96,178,186],"without":[99],"relaxation":[100,108],"ligand.":[103],"A":[104],"third":[105],"allowed":[107],"ligand":[111],"but":[112,161],"treated":[113],"cation":[115],"as":[116],"a":[117],"frozen":[118],"core.":[119],"final":[121],"crude":[125],"charge/point":[127],"dipole":[128,187],"approximation.":[129],"At":[130],"long":[131],"range,":[132],"satisfactorily":[135],"track":[136],"effects":[138],"energy":[140],"gross":[142],"changes":[143],"ion\u2013ligand":[146],"interaction":[147],"(monovalent":[148],"versus":[149,154,158],"divalent":[150,172],"ions,":[151],"neutral":[152],"ligands":[153,157],"anions,":[155],"parent":[156],"derivatives),":[160],"correlation":[162],"at":[163],"close":[164],"range":[165],"is":[166,183],"poor,":[167],"especially":[168],"for":[169],"binding":[170,182],"cations.":[173],"hypothesis":[175],"that":[176],"strength":[179],"cation\u2013dipole":[181],"dependent":[184],"moment":[188],"could":[189],"not":[190],"be":[191],"verified.":[192],"\u00a9":[193],"1995":[194],"John":[196],"Wiley":[197],"&amp;":[198],"Sons,":[199],"Inc.":[200]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
