{"id":"https://openalex.org/W2076653126","doi":"https://doi.org/10.1016/0097-8485(78)87003-x","title":"Constrained variation of molecular geometry using formac","display_name":"Constrained variation of molecular geometry using formac","publication_year":1978,"publication_date":"1978-01-01","ids":{"openalex":"https://openalex.org/W2076653126","doi":"https://doi.org/10.1016/0097-8485(78)87003-x","mag":"2076653126"},"language":"en","primary_location":{"id":"doi:10.1016/0097-8485(78)87003-x","is_oa":false,"landing_page_url":"https://doi.org/10.1016/0097-8485(78)87003-x","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 &amp; 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/A5087404181","display_name":"Carl W David","orcid":"https://orcid.org/0000-0002-6906-485X"},"institutions":[{"id":"https://openalex.org/I140172145","display_name":"University of Connecticut","ror":"https://ror.org/02der9h97","country_code":"US","type":"education","lineage":["https://openalex.org/I140172145"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Carl W. David","raw_affiliation_strings":["Department of Chemistry, University of Connecticut, Storrs, CT 06268, U.S.A","Department of Chemistry, University of Connecticut, Storrs, CT 06268 (U.S.A.)"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Connecticut, Storrs, CT 06268, U.S.A","institution_ids":[]},{"raw_affiliation_string":"Department of Chemistry, University of Connecticut, Storrs, CT 06268 (U.S.A.)","institution_ids":["https://openalex.org/I140172145"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5087404181"],"corresponding_institution_ids":["https://openalex.org/I140172145"],"apc_list":null,"apc_paid":null,"fwci":0.9956,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.76890502,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"2","issue":"2","first_page":"65","last_page":"69"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11053","display_name":"Process Optimization and Integration","score":0.954800009727478,"subfield":{"id":"https://openalex.org/subfields/2207","display_name":"Control and Systems Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11053","display_name":"Process Optimization and Integration","score":0.954800009727478,"subfield":{"id":"https://openalex.org/subfields/2207","display_name":"Control and Systems Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9521999955177307,"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"}},{"id":"https://openalex.org/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.944599986076355,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/variation","display_name":"Variation (astronomy)","score":0.6610338687896729},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.5306607484817505},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.4907139539718628},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4836229383945465},{"id":"https://openalex.org/keywords/inclusion","display_name":"Inclusion (mineral)","score":0.42449772357940674},{"id":"https://openalex.org/keywords/energy-minimization","display_name":"Energy minimization","score":0.4151299297809601},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3234126567840576},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2923216223716736},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1826099455356598},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.1393704116344452},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.1142011284828186},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.10617315769195557},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.06751295924186707}],"concepts":[{"id":"https://openalex.org/C2778334786","wikidata":"https://www.wikidata.org/wiki/Q1586270","display_name":"Variation (astronomy)","level":2,"score":0.6610338687896729},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.5306607484817505},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.4907139539718628},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4836229383945465},{"id":"https://openalex.org/C109359841","wikidata":"https://www.wikidata.org/wiki/Q728944","display_name":"Inclusion (mineral)","level":2,"score":0.42449772357940674},{"id":"https://openalex.org/C14961307","wikidata":"https://www.wikidata.org/wiki/Q5377176","display_name":"Energy minimization","level":2,"score":0.4151299297809601},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3234126567840576},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2923216223716736},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1826099455356598},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.1393704116344452},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.1142011284828186},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.10617315769195557},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.06751295924186707},{"id":"https://openalex.org/C44870925","wikidata":"https://www.wikidata.org/wiki/Q37547","display_name":"Astrophysics","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/0097-8485(78)87003-x","is_oa":false,"landing_page_url":"https://doi.org/10.1016/0097-8485(78)87003-x","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 &amp; 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":0.8700000047683716}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":2,"referenced_works":["https://openalex.org/W1966135617","https://openalex.org/W2051361040"],"related_works":["https://openalex.org/W2386430105","https://openalex.org/W2356521405","https://openalex.org/W2384358604","https://openalex.org/W2038534795","https://openalex.org/W1567829292","https://openalex.org/W3001063351","https://openalex.org/W3196905815","https://openalex.org/W2351370765","https://openalex.org/W2321594810","https://openalex.org/W2077533351"],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
