{"id":"https://openalex.org/W2040210009","doi":"https://doi.org/10.1002/jcc.20157","title":"Charge distribution in the water molecule\u2014A comparison of methods","display_name":"Charge distribution in the water molecule\u2014A comparison of methods","publication_year":2004,"publication_date":"2004-11-16","ids":{"openalex":"https://openalex.org/W2040210009","doi":"https://doi.org/10.1002/jcc.20157","mag":"2040210009","pmid":"https://pubmed.ncbi.nlm.nih.gov/15547940"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.20157","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.20157","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","pubmed"],"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/A5069696589","display_name":"Fernando Mart\u0131\u0301n","orcid":"https://orcid.org/0000-0002-7529-925X"},"institutions":[{"id":"https://openalex.org/I3018771216","display_name":"LMU Klinikum","ror":"https://ror.org/02jet3w32","country_code":"DE","type":"healthcare","lineage":["https://openalex.org/I3018771216","https://openalex.org/I8204097"]},{"id":"https://openalex.org/I8204097","display_name":"Ludwig-Maximilians-Universit\u00e4t M\u00fcnchen","ror":"https://ror.org/05591te55","country_code":"DE","type":"education","lineage":["https://openalex.org/I8204097"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"F. Martin","raw_affiliation_strings":["Department Chemie, LMU M\u00fcnchen, Butenandstr. 13, D-81377 M\u00fcnchen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department Chemie, LMU M\u00fcnchen, Butenandstr. 13, D-81377 M\u00fcnchen, Germany","institution_ids":["https://openalex.org/I3018771216","https://openalex.org/I8204097"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5055634298","display_name":"Hendrik Zipse","orcid":"https://orcid.org/0000-0002-0534-3585"},"institutions":[{"id":"https://openalex.org/I3018771216","display_name":"LMU Klinikum","ror":"https://ror.org/02jet3w32","country_code":"DE","type":"healthcare","lineage":["https://openalex.org/I3018771216","https://openalex.org/I8204097"]},{"id":"https://openalex.org/I8204097","display_name":"Ludwig-Maximilians-Universit\u00e4t M\u00fcnchen","ror":"https://ror.org/05591te55","country_code":"DE","type":"education","lineage":["https://openalex.org/I8204097"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"H. Zipse","raw_affiliation_strings":["Department Chemie, LMU Mu\u0308nchen, Butenandstr. 13, D-81377 Mu\u0308nchen, Germany","Department Chemie, LMU M\u00fcnchen, Butenandstr. 13, D-81377 M\u00fcnchen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department Chemie, LMU Mu\u0308nchen, Butenandstr. 13, D-81377 Mu\u0308nchen, Germany","institution_ids":["https://openalex.org/I3018771216"]},{"raw_affiliation_string":"Department Chemie, LMU M\u00fcnchen, Butenandstr. 13, D-81377 M\u00fcnchen, Germany","institution_ids":["https://openalex.org/I3018771216","https://openalex.org/I8204097"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5055634298"],"corresponding_institution_ids":["https://openalex.org/I3018771216","https://openalex.org/I8204097"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":3.7885,"has_fulltext":false,"cited_by_count":337,"citation_normalized_percentile":{"value":0.9422317,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"26","issue":"1","first_page":"97","last_page":"105"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998999834060669,"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":0.9998999834060669,"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":0.9998999834060669,"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/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"}}],"keywords":[{"id":"https://openalex.org/keywords/mulliken-population-analysis","display_name":"Mulliken population analysis","score":0.8136115074157715},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.640898585319519},{"id":"https://openalex.org/keywords/charge","display_name":"Charge (physics)","score":0.4976544678211212},{"id":"https://openalex.org/keywords/charge-density","display_name":"Charge density","score":0.4934169352054596},{"id":"https://openalex.org/keywords/basis","display_name":"Basis (linear algebra)","score":0.4430527687072754},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.42969927191734314},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4270256757736206},{"id":"https://openalex.org/keywords/atomic-charge","display_name":"Atomic charge","score":0.410264253616333},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.35851073265075684},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.32397258281707764},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2802595794200897},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.13030824065208435},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.10906222462654114},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.08289492130279541}],"concepts":[{"id":"https://openalex.org/C7214806","wikidata":"https://www.wikidata.org/wiki/Q2957735","display_name":"Mulliken population analysis","level":3,"score":0.8136115074157715},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.640898585319519},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.4976544678211212},{"id":"https://openalex.org/C150708132","wikidata":"https://www.wikidata.org/wiki/Q744771","display_name":"Charge density","level":2,"score":0.4934169352054596},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.4430527687072754},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.42969927191734314},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4270256757736206},{"id":"https://openalex.org/C2993467848","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Atomic charge","level":3,"score":0.410264253616333},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.35851073265075684},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.32397258281707764},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2802595794200897},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.13030824065208435},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.10906222462654114},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.08289492130279541},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010100","descriptor_name":"Oxygen","qualifier_ui":"Q000032","qualifier_name":"analysis","is_major_topic":false},{"descriptor_ui":"D010100","descriptor_name":"Oxygen","qualifier_ui":"Q000032","qualifier_name":"analysis","is_major_topic":false},{"descriptor_ui":"D010100","descriptor_name":"Oxygen","qualifier_ui":"Q000032","qualifier_name":"analysis","is_major_topic":false},{"descriptor_ui":"D010100","descriptor_name":"Oxygen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010100","descriptor_name":"Oxygen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010100","descriptor_name":"Oxygen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000032","qualifier_name":"analysis","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000032","qualifier_name":"analysis","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000032","qualifier_name":"analysis","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.20157","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.20157","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"},{"id":"pmid:15547940","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15547940","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computational chemistry","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/6","score":0.8199999928474426,"display_name":"Clean water and sanitation"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":42,"referenced_works":["https://openalex.org/W1504770578","https://openalex.org/W1597773817","https://openalex.org/W1650728208","https://openalex.org/W1968804783","https://openalex.org/W1970549136","https://openalex.org/W1971275758","https://openalex.org/W1976161355","https://openalex.org/W1985644977","https://openalex.org/W1988725405","https://openalex.org/W1991588548","https://openalex.org/W1993077801","https://openalex.org/W1993383767","https://openalex.org/W2001070243","https://openalex.org/W2002522774","https://openalex.org/W2006787354","https://openalex.org/W2009648773","https://openalex.org/W2018745374","https://openalex.org/W2023271753","https://openalex.org/W2023480901","https://openalex.org/W2024044281","https://openalex.org/W2024149153","https://openalex.org/W2034815131","https://openalex.org/W2038767330","https://openalex.org/W2044940178","https://openalex.org/W2045422561","https://openalex.org/W2046412723","https://openalex.org/W2053856735","https://openalex.org/W2069006374","https://openalex.org/W2079473982","https://openalex.org/W2083152258","https://openalex.org/W2100228306","https://openalex.org/W2102537419","https://openalex.org/W2107029002","https://openalex.org/W2122199548","https://openalex.org/W2137710436","https://openalex.org/W2143981217","https://openalex.org/W2151334055","https://openalex.org/W2177252302","https://openalex.org/W2768565525","https://openalex.org/W3004465863","https://openalex.org/W3005261028","https://openalex.org/W3205039858"],"related_works":["https://openalex.org/W1967287346","https://openalex.org/W1990174092","https://openalex.org/W2349471675","https://openalex.org/W1970768474","https://openalex.org/W2982033240","https://openalex.org/W2002261888","https://openalex.org/W2394155500","https://openalex.org/W2036090795","https://openalex.org/W2006502306","https://openalex.org/W2039187238"],"abstract_inverted_index":{"The":[0,39],"charge":[1],"distribution":[2],"in":[3],"the":[4,42,46,57],"water":[5],"molecule":[6],"has":[7,50],"been":[8,51],"analyzed":[9],"using":[10,53],"a":[11],"broad":[12],"variety":[13],"of":[14,41,56],"basis":[15],"sets,":[16],"four":[17],"different":[18],"quantum":[19],"mechanical":[20],"methods":[21,31],"(Hartree-Fock,":[22],"Becke3LYP,":[23],"MP2,":[24],"and":[25,27,37],"QCISD),":[26],"six":[28],"population":[29],"analysis":[30],"(Mulliken,":[32],"NPA,":[33],"AIM,":[34],"CHELPG,":[35],"Merz-Kollman,":[36],"Resp).":[38],"influence":[40],"molecular":[43],"structure":[44],"on":[45],"calculated":[47],"atomic":[48],"charges":[49],"studied":[52],"small":[54],"perturbations":[55],"experimentally":[58],"determined":[59],"structure.":[60]},"counts_by_year":[{"year":2026,"cited_by_count":9},{"year":2025,"cited_by_count":17},{"year":2024,"cited_by_count":12},{"year":2023,"cited_by_count":16},{"year":2022,"cited_by_count":17},{"year":2021,"cited_by_count":16},{"year":2020,"cited_by_count":25},{"year":2019,"cited_by_count":10},{"year":2018,"cited_by_count":22},{"year":2017,"cited_by_count":14},{"year":2016,"cited_by_count":22},{"year":2015,"cited_by_count":22},{"year":2014,"cited_by_count":24},{"year":2013,"cited_by_count":20},{"year":2012,"cited_by_count":22}],"updated_date":"2026-07-17T09:13:05.818461","created_date":"2025-10-10T00:00:00"}
