{"id":"https://openalex.org/W1998741062","doi":"https://doi.org/10.1016/0097-8485(78)80005-9","title":"Analytical first derivatives of the energy in MNDO","display_name":"Analytical first derivatives of the energy in MNDO","publication_year":1978,"publication_date":"1978-01-01","ids":{"openalex":"https://openalex.org/W1998741062","doi":"https://doi.org/10.1016/0097-8485(78)80005-9","mag":"1998741062"},"language":"en","primary_location":{"id":"doi:10.1016/0097-8485(78)80005-9","is_oa":false,"landing_page_url":"https://doi.org/10.1016/0097-8485(78)80005-9","pdf_url":null,"source":{"id":"https://openalex.org/S4210194753","display_name":"Computers & Chemistry","issn_l":"0097-8485","issn":["0097-8485","1879-0763"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320146","host_organization_name":"Pergamon Press","host_organization_lineage":["https://openalex.org/P4310320146"],"host_organization_lineage_names":["Pergamon Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computers & 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/A5109936519","display_name":"Michael J. S. Dewar","orcid":null},"institutions":[{"id":"https://openalex.org/I86519309","display_name":"The University of Texas at Austin","ror":"https://ror.org/00hj54h04","country_code":"US","type":"education","lineage":["https://openalex.org/I86519309"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Michael J.S. Dewar","raw_affiliation_strings":["Department of Chemistry, The University of Texas at Austin, Austin, TX 78712, U.S.A"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, The University of Texas at Austin, Austin, TX 78712, U.S.A","institution_ids":["https://openalex.org/I86519309"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5109958771","display_name":"Yukio Yamaguchi","orcid":null},"institutions":[{"id":"https://openalex.org/I86519309","display_name":"The University of Texas at Austin","ror":"https://ror.org/00hj54h04","country_code":"US","type":"education","lineage":["https://openalex.org/I86519309"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yukio Yamaguchi","raw_affiliation_strings":["Department of Chemistry, The University of Texas at Austin, Austin, TX 78712, U.S.A"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, The University of Texas at Austin, Austin, TX 78712, U.S.A","institution_ids":["https://openalex.org/I86519309"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5109936519"],"corresponding_institution_ids":["https://openalex.org/I86519309"],"apc_list":null,"apc_paid":null,"fwci":3.287,"has_fulltext":false,"cited_by_count":25,"citation_normalized_percentile":{"value":0.92033543,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"2","issue":"1","first_page":"25","last_page":"29"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11012","display_name":"Gas Dynamics and Kinetic Theory","score":0.9980999827384949,"subfield":{"id":"https://openalex.org/subfields/2604","display_name":"Applied Mathematics"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11012","display_name":"Gas Dynamics and Kinetic Theory","score":0.9980999827384949,"subfield":{"id":"https://openalex.org/subfields/2604","display_name":"Applied Mathematics"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11890","display_name":"Scientific Measurement and Uncertainty Evaluation","score":0.982200026512146,"subfield":{"id":"https://openalex.org/subfields/1804","display_name":"Statistics, Probability and Uncertainty"},"field":{"id":"https://openalex.org/fields/18","display_name":"Decision Sciences"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}},{"id":"https://openalex.org/T10346","display_name":"Magnetic confinement fusion research","score":0.9818999767303467,"subfield":{"id":"https://openalex.org/subfields/3106","display_name":"Nuclear and High Energy Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/mndo","display_name":"MNDO","score":0.8861807584762573},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.35327982902526855},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.33054232597351074},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.17279472947120667},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.07335960865020752}],"concepts":[{"id":"https://openalex.org/C2778153843","wikidata":"https://www.wikidata.org/wiki/Q6716898","display_name":"MNDO","level":3,"score":0.8861807584762573},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.35327982902526855},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.33054232597351074},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.17279472947120667},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.07335960865020752}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/0097-8485(78)80005-9","is_oa":false,"landing_page_url":"https://doi.org/10.1016/0097-8485(78)80005-9","pdf_url":null,"source":{"id":"https://openalex.org/S4210194753","display_name":"Computers & Chemistry","issn_l":"0097-8485","issn":["0097-8485","1879-0763"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320146","host_organization_name":"Pergamon Press","host_organization_lineage":["https://openalex.org/P4310320146"],"host_organization_lineage_names":["Pergamon Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computers & Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.8799999952316284}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":25,"referenced_works":["https://openalex.org/W1973899958","https://openalex.org/W1976106600","https://openalex.org/W1978438141","https://openalex.org/W1984163132","https://openalex.org/W1987592858","https://openalex.org/W2006041360","https://openalex.org/W2006930438","https://openalex.org/W2011079470","https://openalex.org/W2013842245","https://openalex.org/W2017659682","https://openalex.org/W2021295097","https://openalex.org/W2022772618","https://openalex.org/W2041792275","https://openalex.org/W2051022330","https://openalex.org/W2069676030","https://openalex.org/W2093696361","https://openalex.org/W2120439575","https://openalex.org/W2145454068","https://openalex.org/W2170425615","https://openalex.org/W2321440455","https://openalex.org/W2322527475","https://openalex.org/W2323754258","https://openalex.org/W3004432266","https://openalex.org/W4236763490","https://openalex.org/W4247139292"],"related_works":["https://openalex.org/W2041628632","https://openalex.org/W2950751563","https://openalex.org/W1994111383","https://openalex.org/W1979689845","https://openalex.org/W2952212865","https://openalex.org/W2067645768","https://openalex.org/W2070805063","https://openalex.org/W1993957464","https://openalex.org/W2606673479","https://openalex.org/W1975540009"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2014,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}