{"id":"https://openalex.org/W1989136700","doi":"https://doi.org/10.1007/bf00173468","title":"Charge calculations in molecular mechanics. Part 8 Partial atomic charges from classical calculations","display_name":"Charge calculations in molecular mechanics. Part 8 Partial atomic charges from classical calculations","publication_year":1991,"publication_date":"1991-02-01","ids":{"openalex":"https://openalex.org/W1989136700","doi":"https://doi.org/10.1007/bf00173468","mag":"1989136700","pmid":"https://pubmed.ncbi.nlm.nih.gov/2072123"},"language":"en","primary_location":{"id":"doi:10.1007/bf00173468","is_oa":false,"landing_page_url":"https://doi.org/10.1007/bf00173468","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5059276459","display_name":"RaymondJ. Abraham","orcid":null},"institutions":[{"id":"https://openalex.org/I178605575","display_name":"Robert Morris University","ror":"https://ror.org/03r24vd05","country_code":"US","type":"education","lineage":["https://openalex.org/I178605575"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"RaymondJ. Abraham","raw_affiliation_strings":["Robert Robinson Laboratories, Chemistry Department, University of Liverpool, U.K"],"affiliations":[{"raw_affiliation_string":"Robert Robinson Laboratories, Chemistry Department, University of Liverpool, U.K","institution_ids":["https://openalex.org/I178605575"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109969149","display_name":"GuyH. Grant","orcid":null},"institutions":[{"id":"https://openalex.org/I146655781","display_name":"University of Liverpool","ror":"https://ror.org/04xs57h96","country_code":"GB","type":"education","lineage":["https://openalex.org/I146655781"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"GuyH. Grant","raw_affiliation_strings":["The Robert Robinson Laboratories, The Chemistry Department, University of Liverpool, L69 3BX, Liverpool, U.K","The Robert Robinson Laboratories, The Chemistry Department, University of Liverpool, Liverpool, U.K"],"affiliations":[{"raw_affiliation_string":"The Robert Robinson Laboratories, The Chemistry Department, University of Liverpool, L69 3BX, Liverpool, U.K","institution_ids":["https://openalex.org/I146655781"]},{"raw_affiliation_string":"The Robert Robinson Laboratories, The Chemistry Department, University of Liverpool, Liverpool, U.K","institution_ids":["https://openalex.org/I146655781"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112262692","display_name":"IanS. Haworth","orcid":null},"institutions":[{"id":"https://openalex.org/I146655781","display_name":"University of Liverpool","ror":"https://ror.org/04xs57h96","country_code":"GB","type":"education","lineage":["https://openalex.org/I146655781"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"IanS. Haworth","raw_affiliation_strings":["The Robert Robinson Laboratories, The Chemistry Department, University of Liverpool, L69 3BX, Liverpool, U.K","The Robert Robinson Laboratories, The Chemistry Department, University of Liverpool, Liverpool, U.K"],"affiliations":[{"raw_affiliation_string":"The Robert Robinson Laboratories, The Chemistry Department, University of Liverpool, L69 3BX, Liverpool, U.K","institution_ids":["https://openalex.org/I146655781"]},{"raw_affiliation_string":"The Robert Robinson Laboratories, The Chemistry Department, University of Liverpool, Liverpool, U.K","institution_ids":["https://openalex.org/I146655781"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5111738621","display_name":"P. Smith","orcid":null},"institutions":[{"id":"https://openalex.org/I146655781","display_name":"University of Liverpool","ror":"https://ror.org/04xs57h96","country_code":"GB","type":"education","lineage":["https://openalex.org/I146655781"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"PaulE. Smith","raw_affiliation_strings":["The Robert Robinson Laboratories, The Chemistry Department, University of Liverpool, L69 3BX, Liverpool, U.K","The Robert Robinson Laboratories, The Chemistry Department, University of Liverpool, Liverpool, U.K"],"affiliations":[{"raw_affiliation_string":"The Robert Robinson Laboratories, The Chemistry Department, University of Liverpool, L69 3BX, Liverpool, U.K","institution_ids":["https://openalex.org/I146655781"]},{"raw_affiliation_string":"The Robert Robinson Laboratories, The Chemistry Department, University of Liverpool, Liverpool, U.K","institution_ids":["https://openalex.org/I146655781"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5059276459"],"corresponding_institution_ids":["https://openalex.org/I178605575"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":1.411,"has_fulltext":false,"cited_by_count":30,"citation_normalized_percentile":{"value":0.80849959,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"5","issue":"1","first_page":"21","last_page":"39"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.9873999953269958,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.9873999953269958,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11419","display_name":"Supramolecular Self-Assembly in Materials","score":0.958899974822998,"subfield":{"id":"https://openalex.org/subfields/2502","display_name":"Biomaterials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10903","display_name":"Porphyrin and Phthalocyanine Chemistry","score":0.9257000088691711,"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/partial-charge","display_name":"Partial charge","score":0.7955197095870972},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7668344378471375},{"id":"https://openalex.org/keywords/electronegativity","display_name":"Electronegativity","score":0.7606160640716553},{"id":"https://openalex.org/keywords/substituent","display_name":"Substituent","score":0.6610206365585327},{"id":"https://openalex.org/keywords/atomic-charge","display_name":"Atomic charge","score":0.6422863602638245},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5448586344718933},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.358171284198761},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.3381505608558655},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.33689796924591064},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.20914247632026672},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.16787654161453247},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.16213205456733704}],"concepts":[{"id":"https://openalex.org/C12892243","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Partial charge","level":3,"score":0.7955197095870972},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7668344378471375},{"id":"https://openalex.org/C177293861","wikidata":"https://www.wikidata.org/wiki/Q78974","display_name":"Electronegativity","level":2,"score":0.7606160640716553},{"id":"https://openalex.org/C2778689049","wikidata":"https://www.wikidata.org/wiki/Q898422","display_name":"Substituent","level":2,"score":0.6610206365585327},{"id":"https://openalex.org/C2993467848","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Atomic charge","level":3,"score":0.6422863602638245},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5448586344718933},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.358171284198761},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3381505608558655},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.33689796924591064},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.20914247632026672},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.16787654161453247},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.16213205456733704}],"mesh":[{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003196","descriptor_name":"Computer Graphics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003196","descriptor_name":"Computer Graphics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003196","descriptor_name":"Computer Graphics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008697","descriptor_name":"Methane","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D008697","descriptor_name":"Methane","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D008697","descriptor_name":"Methane","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D008697","descriptor_name":"Methane","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008697","descriptor_name":"Methane","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008697","descriptor_name":"Methane","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D011687","descriptor_name":"Purines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011687","descriptor_name":"Purines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011687","descriptor_name":"Purines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011743","descriptor_name":"Pyrimidines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011743","descriptor_name":"Pyrimidines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011743","descriptor_name":"Pyrimidines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012825","descriptor_name":"Silicon","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012825","descriptor_name":"Silicon","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012825","descriptor_name":"Silicon","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/bf00173468","is_oa":false,"landing_page_url":"https://doi.org/10.1007/bf00173468","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:2072123","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/2072123","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":15,"referenced_works":["https://openalex.org/W1971962558","https://openalex.org/W1974270224","https://openalex.org/W1979046104","https://openalex.org/W1993234274","https://openalex.org/W2001130582","https://openalex.org/W2008517160","https://openalex.org/W2043026140","https://openalex.org/W2079589162","https://openalex.org/W2081142305","https://openalex.org/W2107293002","https://openalex.org/W2148438117","https://openalex.org/W2155524113","https://openalex.org/W2316335231","https://openalex.org/W2322354531","https://openalex.org/W2331573337"],"related_works":["https://openalex.org/W2158876848","https://openalex.org/W2034733338","https://openalex.org/W1972836053","https://openalex.org/W134370290","https://openalex.org/W2387014158","https://openalex.org/W3121511906","https://openalex.org/W2075486556","https://openalex.org/W2072691584","https://openalex.org/W2008517160","https://openalex.org/W2126835114"],"abstract_inverted_index":null,"counts_by_year":[{"year":2023,"cited_by_count":1}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}