{"id":"https://openalex.org/W2035730339","doi":"https://doi.org/10.1002/jcc.540150210","title":"Atomic charges derived from a fast and accurate method for electrostatic potentials based on modified AM1 calculations","display_name":"Atomic charges derived from a fast and accurate method for electrostatic potentials based on modified AM1 calculations","publication_year":1994,"publication_date":"1994-02-01","ids":{"openalex":"https://openalex.org/W2035730339","doi":"https://doi.org/10.1002/jcc.540150210","mag":"2035730339"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540150210","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150210","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/A5030439910","display_name":"Bingze Wang","orcid":null},"institutions":[{"id":"https://openalex.org/I178169726","display_name":"Southern Methodist University","ror":"https://ror.org/042tdr378","country_code":"US","type":"education","lineage":["https://openalex.org/I178169726"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Bingze Wang","raw_affiliation_strings":["Department of Chemistry, Southern Methodist University, Dallas, Texas 75275","Department of Chemistry , Southern Methodist University Dallas , Texas, 75275"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Southern Methodist University, Dallas, Texas 75275","institution_ids":["https://openalex.org/I178169726"]},{"raw_affiliation_string":"Department of Chemistry , Southern Methodist University Dallas , Texas, 75275","institution_ids":["https://openalex.org/I178169726"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5111692761","display_name":"George P. Ford","orcid":null},"institutions":[{"id":"https://openalex.org/I178169726","display_name":"Southern Methodist University","ror":"https://ror.org/042tdr378","country_code":"US","type":"education","lineage":["https://openalex.org/I178169726"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"George P. Ford","raw_affiliation_strings":["Department of Chemistry, Southern Methodist University, Dallas, Texas 75275","Department of Chemistry , Southern Methodist University Dallas , Texas, 75275"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Southern Methodist University, Dallas, Texas 75275","institution_ids":["https://openalex.org/I178169726"]},{"raw_affiliation_string":"Department of Chemistry , Southern Methodist University Dallas , Texas, 75275","institution_ids":["https://openalex.org/I178169726"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5111692761"],"corresponding_institution_ids":["https://openalex.org/I178169726"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":3.5253,"has_fulltext":false,"cited_by_count":48,"citation_normalized_percentile":{"value":0.93183133,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"15","issue":"2","first_page":"200","last_page":"207"},"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":0.9983999729156494,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9955000281333923,"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/computation","display_name":"Computation","score":0.7453618049621582},{"id":"https://openalex.org/keywords/atomic-charge","display_name":"Atomic charge","score":0.7246290445327759},{"id":"https://openalex.org/keywords/dipole","display_name":"Dipole","score":0.7126141786575317},{"id":"https://openalex.org/keywords/wave-function","display_name":"Wave function","score":0.6060574650764465},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5339511632919312},{"id":"https://openalex.org/keywords/matrix","display_name":"Matrix (chemical analysis)","score":0.5026082992553711},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.4983954429626465},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.46202951669692993},{"id":"https://openalex.org/keywords/electrostatics","display_name":"Electrostatics","score":0.46025407314300537},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.4271388649940491},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.41602814197540283},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3712081015110016},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.2681509256362915},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.14446410536766052},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.12366792559623718},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.10626596212387085}],"concepts":[{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.7453618049621582},{"id":"https://openalex.org/C2993467848","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Atomic charge","level":3,"score":0.7246290445327759},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.7126141786575317},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.6060574650764465},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5339511632919312},{"id":"https://openalex.org/C106487976","wikidata":"https://www.wikidata.org/wiki/Q685816","display_name":"Matrix (chemical analysis)","level":2,"score":0.5026082992553711},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.4983954429626465},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.46202951669692993},{"id":"https://openalex.org/C117626034","wikidata":"https://www.wikidata.org/wiki/Q26336","display_name":"Electrostatics","level":2,"score":0.46025407314300537},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.4271388649940491},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.41602814197540283},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3712081015110016},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2681509256362915},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.14446410536766052},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.12366792559623718},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.10626596212387085},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.0},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540150210","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150210","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":[{"id":"https://metadata.un.org/sdg/7","score":0.4399999976158142,"display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":32,"referenced_works":["https://openalex.org/W1650490230","https://openalex.org/W1972986356","https://openalex.org/W1976106600","https://openalex.org/W1978483079","https://openalex.org/W1980763351","https://openalex.org/W1985025094","https://openalex.org/W1996305503","https://openalex.org/W1999612778","https://openalex.org/W2003984787","https://openalex.org/W2011805684","https://openalex.org/W2024885566","https://openalex.org/W2038034319","https://openalex.org/W2039604139","https://openalex.org/W2042643389","https://openalex.org/W2051427230","https://openalex.org/W2064262385","https://openalex.org/W2077973224","https://openalex.org/W2081270303","https://openalex.org/W2081847959","https://openalex.org/W2091124491","https://openalex.org/W2095474273","https://openalex.org/W2102537419","https://openalex.org/W2107029002","https://openalex.org/W2113072231","https://openalex.org/W2128554293","https://openalex.org/W2137056475","https://openalex.org/W2140020886","https://openalex.org/W2151334055","https://openalex.org/W2161642759","https://openalex.org/W2273928876","https://openalex.org/W2951402732","https://openalex.org/W2984501823"],"related_works":["https://openalex.org/W2046435967","https://openalex.org/W2033701889","https://openalex.org/W4231775656","https://openalex.org/W833423817","https://openalex.org/W2164198674","https://openalex.org/W2081889970","https://openalex.org/W2045589342","https://openalex.org/W2383646825","https://openalex.org/W2361047652","https://openalex.org/W1982899228"],"abstract_inverted_index":{"Abstract":[0],"Atomic":[1],"charges":[2,38],"derived":[3,44],"from":[4,35,46],"a":[5],"recently":[6],"described":[7],"approach":[8],"to":[9,42,69,86],"the":[10,27,36,47,56,63,70,76,87,97,119],"very":[11],"rapid":[12],"computation":[13,117],"of":[14,73,103,111,118],"AM1":[15,37,112],"electrostatic":[16],"potentials":[17,84],"(ESP)":[18],"accurately":[19],"parallel,":[20],"but":[21],"are":[22,39],"ca.":[23],"20%":[24],"smaller":[25],"than,":[26],"corresponding":[28],"HF/6\u201031G*":[29,64,82],"values.":[30],"The":[31],"dipole":[32],"moments":[33],"computed":[34,61],"virtually":[40],"identical":[41],"those":[43,60,107],"directly":[45],"wave":[48,113],"function":[49,114],"and":[50,115],"in":[51],"rather":[52],"better":[53],"agreement":[54],"with":[55],"experimental":[57],"values":[58],"than":[59,106],"using":[62],"charges.":[65],"Unlike":[66],"other":[67],"approaches":[68],"semiempirical":[71],"calculation":[72],"ESP\u2010derived":[74],"charges,":[75],"present":[77],"method":[78,98],"also":[79],"yields":[80],"near":[81],"quality":[83],"close":[85],"molecular":[88],"periphery.":[89],"For":[90],"medium\u2010sized":[91],"organic":[92],"molecules":[93],"(40\u2010100":[94],"basis":[95],"functions),":[96],"is":[99],"approximately":[100],"two":[101],"orders":[102],"magnitude":[104],"faster":[105],"involving":[108],"prior":[109],"deorthogonalization":[110],"explicit":[116],"full":[120],"ESP":[121],"integral":[122],"matrix.":[123],"\u00a9":[124],"1994":[125],"by":[126],"John":[127],"Wiley":[128],"&":[129],"Sons,":[130],"Inc.":[131]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}