{"id":"https://openalex.org/W2131506784","doi":"https://doi.org/10.1002/1096-987x(200012)21:16<1470::aid-jcc5>3.0.co;2-l","title":"Combining quantum mechanics and interatomic potential functions inab initio studies of extended systems","display_name":"Combining quantum mechanics and interatomic potential functions inab initio studies of extended systems","publication_year":2000,"publication_date":"2000-01-01","ids":{"openalex":"https://openalex.org/W2131506784","doi":"https://doi.org/10.1002/1096-987x(200012)21:16<1470::aid-jcc5>3.0.co;2-l","mag":"2131506784"},"language":"en","primary_location":{"id":"doi:10.1002/1096-987x(200012)21:16<1470::aid-jcc5>3.0.co;2-l","is_oa":false,"landing_page_url":"https://doi.org/10.1002/1096-987x(200012)21:16<1470::aid-jcc5>3.0.co;2-l","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/A5079038439","display_name":"Joachim Sauer","orcid":"https://orcid.org/0000-0001-6798-6212"},"institutions":[{"id":"https://openalex.org/I192389796","display_name":"Humboldt State University","ror":"https://ror.org/02qt0xs84","country_code":"US","type":"education","lineage":["https://openalex.org/I192389796"]},{"id":"https://openalex.org/I39343248","display_name":"Humboldt-Universit\u00e4t zu Berlin","ror":"https://ror.org/01hcx6992","country_code":"DE","type":"education","lineage":["https://openalex.org/I39343248"]}],"countries":["DE","US"],"is_corresponding":true,"raw_author_name":"Joachim Sauer","raw_affiliation_strings":["Humboldt-Universita\u0308t, Institut fu\u0308r Chemie, Arbeitsgruppe Quantenchemie, Ja\u0308gerstrasse 10-11, D-10117 Berlin, Germany","Humboldt\u2010Universit\u00e4t, Institut f\u00fcr Chemie, Arbeitsgruppe Quantenchemie, J\u00e4gerstrasse 10\u201011, D\u201010117 Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Humboldt-Universita\u0308t, Institut fu\u0308r Chemie, Arbeitsgruppe Quantenchemie, Ja\u0308gerstrasse 10-11, D-10117 Berlin, Germany","institution_ids":["https://openalex.org/I39343248"]},{"raw_affiliation_string":"Humboldt\u2010Universit\u00e4t, Institut f\u00fcr Chemie, Arbeitsgruppe Quantenchemie, J\u00e4gerstrasse 10\u201011, D\u201010117 Berlin, Germany","institution_ids":["https://openalex.org/I192389796"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5065592271","display_name":"Marek Sierka","orcid":"https://orcid.org/0000-0001-8153-3682"},"institutions":[{"id":"https://openalex.org/I192389796","display_name":"Humboldt State University","ror":"https://ror.org/02qt0xs84","country_code":"US","type":"education","lineage":["https://openalex.org/I192389796"]},{"id":"https://openalex.org/I39343248","display_name":"Humboldt-Universit\u00e4t zu Berlin","ror":"https://ror.org/01hcx6992","country_code":"DE","type":"education","lineage":["https://openalex.org/I39343248"]}],"countries":["DE","US"],"is_corresponding":false,"raw_author_name":"Marek Sierka","raw_affiliation_strings":["Humboldt-Universita\u0308t, Institut fu\u0308r Chemie, Arbeitsgruppe Quantenchemie, Ja\u0308gerstrasse 10-11, D-10117 Berlin, Germany","Humboldt\u2010Universit\u00e4t, Institut f\u00fcr Chemie, Arbeitsgruppe Quantenchemie, J\u00e4gerstrasse 10\u201011, D\u201010117 Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Humboldt-Universita\u0308t, Institut fu\u0308r Chemie, Arbeitsgruppe Quantenchemie, Ja\u0308gerstrasse 10-11, D-10117 Berlin, Germany","institution_ids":["https://openalex.org/I39343248"]},{"raw_affiliation_string":"Humboldt\u2010Universit\u00e4t, Institut f\u00fcr Chemie, Arbeitsgruppe Quantenchemie, J\u00e4gerstrasse 10\u201011, D\u201010117 Berlin, Germany","institution_ids":["https://openalex.org/I192389796"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5079038439"],"corresponding_institution_ids":["https://openalex.org/I192389796","https://openalex.org/I39343248"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":9.3412,"has_fulltext":false,"cited_by_count":231,"citation_normalized_percentile":{"value":0.98837295,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"21","issue":"16","first_page":"1470","last_page":"1493"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998000264167786,"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":0.9998000264167786,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9997000098228455,"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/T10353","display_name":"Zeolite Catalysis and Synthesis","score":0.9980999827384949,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.7496315240859985},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.622555673122406},{"id":"https://openalex.org/keywords/coupled-cluster","display_name":"Coupled cluster","score":0.555875301361084},{"id":"https://openalex.org/keywords/periodic-boundary-conditions","display_name":"Periodic boundary conditions","score":0.5296242833137512},{"id":"https://openalex.org/keywords/interatomic-potential","display_name":"Interatomic potential","score":0.5080301761627197},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.47240322828292847},{"id":"https://openalex.org/keywords/qm/mm","display_name":"QM/MM","score":0.44173628091812134},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4309502840042114},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.3252768814563751},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.2509859502315521},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.24894997477531433},{"id":"https://openalex.org/keywords/boundary-value-problem","display_name":"Boundary value problem","score":0.2399132251739502},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.177392840385437}],"concepts":[{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.7496315240859985},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.622555673122406},{"id":"https://openalex.org/C19637589","wikidata":"https://www.wikidata.org/wiki/Q1117940","display_name":"Coupled cluster","level":3,"score":0.555875301361084},{"id":"https://openalex.org/C112675119","wikidata":"https://www.wikidata.org/wiki/Q2992284","display_name":"Periodic boundary conditions","level":3,"score":0.5296242833137512},{"id":"https://openalex.org/C2776372370","wikidata":"https://www.wikidata.org/wiki/Q3399989","display_name":"Interatomic potential","level":3,"score":0.5080301761627197},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.47240322828292847},{"id":"https://openalex.org/C20803032","wikidata":"https://www.wikidata.org/wiki/Q207900","display_name":"QM/MM","level":3,"score":0.44173628091812134},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4309502840042114},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.3252768814563751},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2509859502315521},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.24894997477531433},{"id":"https://openalex.org/C182310444","wikidata":"https://www.wikidata.org/wiki/Q1332643","display_name":"Boundary value problem","level":2,"score":0.2399132251739502},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.177392840385437},{"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:10.1002/1096-987x(200012)21:16<1470::aid-jcc5>3.0.co;2-l","is_oa":false,"landing_page_url":"https://doi.org/10.1002/1096-987x(200012)21:16<1470::aid-jcc5>3.0.co;2-l","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":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":95,"referenced_works":["https://openalex.org/W1480303696","https://openalex.org/W1515907215","https://openalex.org/W1522205938","https://openalex.org/W1522840359","https://openalex.org/W1529433566","https://openalex.org/W1552689563","https://openalex.org/W1558320072","https://openalex.org/W1576332358","https://openalex.org/W1963781451","https://openalex.org/W1965378620","https://openalex.org/W1968537076","https://openalex.org/W1969690430","https://openalex.org/W1969917863","https://openalex.org/W1973449409","https://openalex.org/W1974212880","https://openalex.org/W1974291493","https://openalex.org/W1977188687","https://openalex.org/W1979111298","https://openalex.org/W1980320930","https://openalex.org/W1981014155","https://openalex.org/W1985001178","https://openalex.org/W1985750401","https://openalex.org/W1989766838","https://openalex.org/W1990060841","https://openalex.org/W1997173539","https://openalex.org/W2001703421","https://openalex.org/W2001834673","https://openalex.org/W2004303971","https://openalex.org/W2004734631","https://openalex.org/W2011851329","https://openalex.org/W2017499060","https://openalex.org/W2017826993","https://openalex.org/W2018156867","https://openalex.org/W2019136208","https://openalex.org/W2019977926","https://openalex.org/W2021088966","https://openalex.org/W2021626264","https://openalex.org/W2024568842","https://openalex.org/W2028022118","https://openalex.org/W2028720130","https://openalex.org/W2028798878","https://openalex.org/W2030460067","https://openalex.org/W2031314489","https://openalex.org/W2031920211","https://openalex.org/W2034944207","https://openalex.org/W2038417675","https://openalex.org/W2040041162","https://openalex.org/W2043033779","https://openalex.org/W2044990431","https://openalex.org/W2045031936","https://openalex.org/W2045085193","https://openalex.org/W2047834917","https://openalex.org/W2054285456","https://openalex.org/W2055416238","https://openalex.org/W2055839974","https://openalex.org/W2056330908","https://openalex.org/W2056852536","https://openalex.org/W2057562773","https://openalex.org/W2059766039","https://openalex.org/W2061784518","https://openalex.org/W2062920273","https://openalex.org/W2063522666","https://openalex.org/W2070513588","https://openalex.org/W2072741235","https://openalex.org/W2074533183","https://openalex.org/W2077658674","https://openalex.org/W2078755086","https://openalex.org/W2081159460","https://openalex.org/W2086741740","https://openalex.org/W2088612770","https://openalex.org/W2091286524","https://openalex.org/W2093254420","https://openalex.org/W2093481450","https://openalex.org/W2094941054","https://openalex.org/W2095296924","https://openalex.org/W2100452395","https://openalex.org/W2102303310","https://openalex.org/W2102701363","https://openalex.org/W2115718697","https://openalex.org/W2118862869","https://openalex.org/W2122399501","https://openalex.org/W2131856334","https://openalex.org/W2160316343","https://openalex.org/W2162166182","https://openalex.org/W2165982702","https://openalex.org/W2170507872","https://openalex.org/W2476980566","https://openalex.org/W2483735613","https://openalex.org/W2527030481","https://openalex.org/W2725265615","https://openalex.org/W2768565525","https://openalex.org/W2949290306","https://openalex.org/W4212997115","https://openalex.org/W4285719527","https://openalex.org/W4293570254"],"related_works":["https://openalex.org/W1845968178","https://openalex.org/W294973217","https://openalex.org/W2611893394","https://openalex.org/W2920920027","https://openalex.org/W2156495637","https://openalex.org/W2089799306","https://openalex.org/W4391960780","https://openalex.org/W2113145149","https://openalex.org/W3098372703","https://openalex.org/W4308717295"],"abstract_inverted_index":{"The":[0,161,190,228],"errors":[1],"made":[2,111,232],"when":[3],"large":[4,95],"chemical":[5],"systems":[6],"are":[7,12,136,159],"replaced":[8],"by":[9,168,176],"small":[10],"models":[11],"discussed:":[13],"interrupted":[14],"charge":[15],"transfer,":[16],"missing":[17],"structure":[18,130],"constraints,":[19],"neglected":[20],"long-range":[21],"interactions.":[22],"A":[23],"combined":[24,121,229],"quantum":[25],"mechanics":[26],"(QM)\u2013interatomic":[27],"potential":[28,63],"function":[29],"(Pot)":[30],"approach":[31,39,231],"is":[32,110,166],"described.":[33],"Characteristic":[34],"features":[35],"of":[36,48,53,77,91,103,119,128,133,150,163,180,186,196,217,239,249,253],"the":[37,51,58,120,129,151,164,178,181,187,200,247,262],"QM-Pot":[38,122,230],"include:":[40],"(1)":[41],"periodic":[42,171],"boundary":[43],"conditions,":[44],"(2)":[45],"consistent":[46],"definition":[47],"forces":[49],"in":[50,83,94,199,211,225],"presence":[52],"link":[54],"atoms":[55],"that":[56],"terminate":[57],"QM":[59,86,105,188],"cluster,":[60],"(3)":[61],"interatomic":[62],"functions":[64,149],"parametrized":[65],"on":[66,246],"ab":[67,125,172,236],"initio":[68,126,173,237],"data":[69],"and":[70,106,131,141,175,203,222,252],"accounting":[71],"for":[72,88,124,156,242],"polarization":[73],"effects,":[74],"(4)":[75],"use":[76],"reaction":[78,240],"force":[79],"fields":[80],"(EVB":[81],"potentials)":[82],"combination":[84],"with":[85,112,138,170,183,261],"methods":[87],"efficient":[89],"localization":[90],"transition":[92,142],"structures":[93,215],"systems,":[96],"(5)":[97],"implementation":[98],"as":[99,145],"a":[100,234],"loose":[101],"coupling":[102],"existing":[104],"Pot":[107],"engines.":[108],"Comparison":[109],"some":[113],"other":[114],"hybrid":[115],"QM/MM":[116],"methods.":[117],"Applications":[118],"method":[123,165],"modeling":[127],"reactivity":[132],"zeolite":[134,213],"catalysts":[135,251,260],"reviewed":[137],"both":[139],"protons":[140],"metal":[143],"cations":[144],"active":[146,209,264],"species.":[147],"Potential":[148],"ion-pair":[152],"shell-model":[153],"type":[154],"available":[155],"such":[157],"studies":[158,174],"compiled.":[160],"reliability":[162],"checked":[167],"comparison":[169],"examining":[177],"convergence":[179],"results":[182],"increasing":[184],"size":[185],"cluster.":[189],"problems":[191],"tackled":[192],"are:":[193],"different":[194,212,259],"types":[195],"Cu+":[197],"sites":[198,210],"CuZSM-5":[201],"catalyst":[202],"their":[204],"properties,":[205],"acidity":[206],"differences":[207],"between":[208,258],"framework":[214],"(energies":[216],"deprotonation,":[218],"NH3":[219],"adsorption":[220],"energies),":[221],"proton":[223],"mobility":[224],"acidic":[226],"zeolites.":[227],"possible":[233],"full":[235],"prediction":[238],"rates":[241,256],"an":[243],"elementary":[244],"process":[245],"surface":[248],"solid":[250],"how":[254],"these":[255],"differ":[257],"same":[263],"site.":[265],"\u00a9":[266],"2000":[267,278],"John":[268],"Wiley":[269],"&":[270],"Sons,":[271],"Inc.":[272],"J":[273],"Comput":[274],"Chem":[275],"21:":[276],"1470\u20131493,":[277]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":6},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":10},{"year":2014,"cited_by_count":9},{"year":2013,"cited_by_count":10},{"year":2012,"cited_by_count":4}],"updated_date":"2026-03-25T14:56:36.534964","created_date":"2025-10-10T00:00:00"}
