{"id":"https://openalex.org/W2047624463","doi":"https://doi.org/10.1002/(sici)1096-987x(19970415)18:5<617::aid-jcc3>3.0.co;2-q","title":"Importance of Madelung potential in quantum chemical modeling of ionic surfaces","display_name":"Importance of Madelung potential in quantum chemical modeling of ionic surfaces","publication_year":1997,"publication_date":"1997-04-15","ids":{"openalex":"https://openalex.org/W2047624463","doi":"https://doi.org/10.1002/(sici)1096-987x(19970415)18:5<617::aid-jcc3>3.0.co;2-q","mag":"2047624463"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19970415)18:5<617::aid-jcc3>3.0.co;2-q","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19970415)18:5<617::aid-jcc3>3.0.co;2-q","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/A5018929838","display_name":"Gianfranco Pacchioni","orcid":"https://orcid.org/0000-0002-4749-0751"},"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"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Gianfranco Pacchioni","raw_affiliation_strings":["Dipartimento di Chimica Inorganica, Metallorganica e Analitica, Universita\u0300 di Milano, via Venezian 21, 20133 Milano, Italy","Dipartimento di Chimica Inorganica, Metallorganica e Analitica, Universit\u00e0 di Milano, Via Venezian, 21-20133 Milano, Italy"],"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica Inorganica, Metallorganica e Analitica, Universita\u0300 di Milano, via Venezian 21, 20133 Milano, Italy","institution_ids":["https://openalex.org/I189158943"]},{"raw_affiliation_string":"Dipartimento di Chimica Inorganica, Metallorganica e Analitica, Universit\u00e0 di Milano, Via Venezian, 21-20133 Milano, Italy","institution_ids":["https://openalex.org/I189158943"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060667405","display_name":"Anna Maria Ferrari","orcid":"https://orcid.org/0000-0003-1465-2774"},"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"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Anna Maria Ferrari","raw_affiliation_strings":["Dipartimento di Chimica Inorganica, Metallorganica e Analitica, Universita\u0300 di Milano, via Venezian 21, 20133 Milano, Italy","Dipartimento di Chimica Inorganica, Metallorganica e Analitica, Universit\u00e0 di Milano, Via Venezian, 21-20133 Milano, Italy"],"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica Inorganica, Metallorganica e Analitica, Universita\u0300 di Milano, via Venezian 21, 20133 Milano, Italy","institution_ids":["https://openalex.org/I189158943"]},{"raw_affiliation_string":"Dipartimento di Chimica Inorganica, Metallorganica e Analitica, Universit\u00e0 di Milano, Via Venezian, 21-20133 Milano, Italy","institution_ids":["https://openalex.org/I189158943"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103447247","display_name":"Antonio M. M\ufffdrquez","orcid":null},"institutions":[{"id":"https://openalex.org/I79238269","display_name":"Universidad de Sevilla","ror":"https://ror.org/03yxnpp24","country_code":"ES","type":"education","lineage":["https://openalex.org/I79238269"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Antonio M. M\ufffdrquez","raw_affiliation_strings":["Departamento de Qu\u00edmica-F\u00edsica, Facultad de Qu\u00edmica, Universidad de Sevilla,41012-Sevilla,Spain"],"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica-F\u00edsica, Facultad de Qu\u00edmica, Universidad de Sevilla,41012-Sevilla,Spain","institution_ids":["https://openalex.org/I79238269"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5012273051","display_name":"Francesc Illas","orcid":null},"institutions":[{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Francesc Illas","raw_affiliation_strings":["Departament de Quimica Fisica, Universitat de Barcelona, C/Marti i Franques 1, 08028 Barcelona, Spain","Departament de Qu\u00edmica F\u00edsica, Universitat de Barcelona, C/Mart\u00ed i Franqu\u00e8s 1, 08028 Barcelona, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Quimica Fisica, Universitat de Barcelona, C/Marti i Franques 1, 08028 Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Departament de Qu\u00edmica F\u00edsica, Universitat de Barcelona, C/Mart\u00ed i Franqu\u00e8s 1, 08028 Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5018929838"],"corresponding_institution_ids":["https://openalex.org/I189158943"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":6.4694,"has_fulltext":false,"cited_by_count":86,"citation_normalized_percentile":{"value":0.97573289,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"18","issue":"5","first_page":"617","last_page":"628"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9994000196456909,"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":0.9994000196456909,"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/T12646","display_name":"Inorganic Fluorides and Related Compounds","score":0.9940999746322632,"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/T13104","display_name":"Chemical and Physical Properties of Materials","score":0.9918000102043152,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/madelung-constant","display_name":"Madelung constant","score":0.8722472190856934},{"id":"https://openalex.org/keywords/ionic-bonding","display_name":"Ionic bonding","score":0.7097088694572449},{"id":"https://openalex.org/keywords/cluster","display_name":"Cluster (spacecraft)","score":0.5940808057785034},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5499630570411682},{"id":"https://openalex.org/keywords/wave-function","display_name":"Wave function","score":0.5258015990257263},{"id":"https://openalex.org/keywords/paramagnetism","display_name":"Paramagnetism","score":0.45825424790382385},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.4525149166584015},{"id":"https://openalex.org/keywords/electronic-correlation","display_name":"Electronic correlation","score":0.41011637449264526},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.38182130455970764},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.3455461859703064},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.2969992160797119},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.25377756357192993},{"id":"https://openalex.org/keywords/condensed-matter-physics","display_name":"Condensed matter physics","score":0.2477351725101471},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.1894461214542389},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.14352601766586304},{"id":"https://openalex.org/keywords/lattice-energy","display_name":"Lattice energy","score":0.11430475115776062},{"id":"https://openalex.org/keywords/crystal-structure","display_name":"Crystal structure","score":0.08912506699562073}],"concepts":[{"id":"https://openalex.org/C186717277","wikidata":"https://www.wikidata.org/wiki/Q898781","display_name":"Madelung constant","level":4,"score":0.8722472190856934},{"id":"https://openalex.org/C2182769","wikidata":"https://www.wikidata.org/wiki/Q62500","display_name":"Ionic bonding","level":3,"score":0.7097088694572449},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.5940808057785034},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5499630570411682},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.5258015990257263},{"id":"https://openalex.org/C124712363","wikidata":"https://www.wikidata.org/wiki/Q188479","display_name":"Paramagnetism","level":2,"score":0.45825424790382385},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.4525149166584015},{"id":"https://openalex.org/C35052450","wikidata":"https://www.wikidata.org/wiki/Q2733663","display_name":"Electronic correlation","level":3,"score":0.41011637449264526},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.38182130455970764},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3455461859703064},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.2969992160797119},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.25377756357192993},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.2477351725101471},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.1894461214542389},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.14352601766586304},{"id":"https://openalex.org/C131468747","wikidata":"https://www.wikidata.org/wiki/Q685892","display_name":"Lattice energy","level":3,"score":0.11430475115776062},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.08912506699562073},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"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/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19970415)18:5<617::aid-jcc3>3.0.co;2-q","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19970415)18:5<617::aid-jcc3>3.0.co;2-q","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":[{"display_name":"Clean water and sanitation","id":"https://metadata.un.org/sdg/6","score":0.5099999904632568}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":69,"referenced_works":["https://openalex.org/W66919496","https://openalex.org/W764262454","https://openalex.org/W1963890407","https://openalex.org/W1964996093","https://openalex.org/W1965207897","https://openalex.org/W1966544032","https://openalex.org/W1968806902","https://openalex.org/W1969753456","https://openalex.org/W1970148666","https://openalex.org/W1970223692","https://openalex.org/W1971165611","https://openalex.org/W1975079883","https://openalex.org/W1979131147","https://openalex.org/W1984485534","https://openalex.org/W1985779306","https://openalex.org/W1986164670","https://openalex.org/W1989000064","https://openalex.org/W1990060841","https://openalex.org/W1992344303","https://openalex.org/W1994153383","https://openalex.org/W1997905716","https://openalex.org/W2000539767","https://openalex.org/W2002118151","https://openalex.org/W2002459210","https://openalex.org/W2004487737","https://openalex.org/W2004591668","https://openalex.org/W2006639600","https://openalex.org/W2011436185","https://openalex.org/W2012263112","https://openalex.org/W2012438843","https://openalex.org/W2012465760","https://openalex.org/W2014416910","https://openalex.org/W2015023009","https://openalex.org/W2017178737","https://openalex.org/W2018449651","https://openalex.org/W2019682245","https://openalex.org/W2024276519","https://openalex.org/W2024915385","https://openalex.org/W2026344482","https://openalex.org/W2033881930","https://openalex.org/W2038030945","https://openalex.org/W2038318663","https://openalex.org/W2038965768","https://openalex.org/W2039858068","https://openalex.org/W2041402855","https://openalex.org/W2042155693","https://openalex.org/W2042547801","https://openalex.org/W2043817909","https://openalex.org/W2045854167","https://openalex.org/W2047834917","https://openalex.org/W2051325544","https://openalex.org/W2061433427","https://openalex.org/W2064745873","https://openalex.org/W2064856514","https://openalex.org/W2074297366","https://openalex.org/W2077564138","https://openalex.org/W2080293593","https://openalex.org/W2081113905","https://openalex.org/W2082181924","https://openalex.org/W2083527345","https://openalex.org/W2084472180","https://openalex.org/W2085800698","https://openalex.org/W2086857356","https://openalex.org/W2088813666","https://openalex.org/W2093769661","https://openalex.org/W2117591807","https://openalex.org/W2141452882","https://openalex.org/W2146433063","https://openalex.org/W2159377879"],"related_works":["https://openalex.org/W3132768077","https://openalex.org/W2091992698","https://openalex.org/W2046583640","https://openalex.org/W1967064455","https://openalex.org/W2094310913","https://openalex.org/W2079977393","https://openalex.org/W2041216998","https://openalex.org/W1632071218","https://openalex.org/W2570039896","https://openalex.org/W2005181793"],"abstract_inverted_index":{"The":[0,52,130],"importance":[1],"of":[2,5,12,18,32,41,58,72,78,92,108,111,117,132,143],"the":[3,6,16,49,56,67,75,84,88,95,109,112,125,133,149,153],"inclusion":[4],"Madelung":[7,50],"potential":[8],"in":[9,135],"cluster":[10,134],"models":[11],"ionic":[13],"surfaces":[14],"is":[15],"subject":[17],"this":[19],"work.":[20],"We":[21],"have":[22],"determined":[23],"Hartree-Fock":[24],"all":[25],"electron":[26],"wave":[27],"functions":[28],"for":[29,141],"a":[30,38,138],"series":[31],"MgO":[33],"clusters":[34,101,142],"with":[35,148],"and":[36,65,69,74,87],"without":[37],"large":[39],"array":[40],"surrounding":[42],"point":[43],"charges":[44],"(PC)":[45],"chosen":[46],"to":[47],"reproduce":[48],"potential.":[51],"phenomena":[53],"investigated":[54],"include:":[55],"reactivity":[57],"surface":[59],"oxygens":[60],"toward":[61],"CO2,":[62],"atomic":[63],"hydrogen,":[64],"H+;":[66],"geometry":[68],"adsorption":[70],"energy":[71],"water":[73],"vibrational":[76],"shift":[77],"CO":[79],"adsorbed":[80],"at":[81,146],"Mg2+":[82],"sites;":[83],"electronic":[85],"structure":[86],"hyperfine":[89],"coupling":[90],"constants":[91],"oxygen":[93],"vacancies,":[94],"paramagnetic":[96],"Fs+":[97],"centers.":[98],"While":[99],"some":[100],"give":[102,120],"results":[103,123],"which":[104],"are":[105,127,158],"virtually":[106],"independent":[107],"presence":[110],"PCs,":[113],"other":[114],"clusters,":[115,151],"typically":[116],"small":[118],"size,":[119,145],"physically":[121],"incorrect":[122],"when":[124],"PCs":[126,136],"not":[128,159],"included.":[129,160],"embedding":[131],"guarantees":[137],"similar":[139],"response":[140],"different":[144],"variance":[147],"bare":[150],"where":[152],"long":[154],"range":[155],"coulombic":[156],"interactions":[157],"\u00a9":[161],"1997":[162],"by":[163],"John":[164],"Wiley":[165],"&":[166],"Sons,":[167],"Inc.":[168]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}