{"id":"https://openalex.org/W1995838433","doi":"https://doi.org/10.1007/bf00125943","title":"On the suitability of semiempirical calculations as sources of force field parameters","display_name":"On the suitability of semiempirical calculations as sources of force field parameters","publication_year":1992,"publication_date":"1992-08-01","ids":{"openalex":"https://openalex.org/W1995838433","doi":"https://doi.org/10.1007/bf00125943","mag":"1995838433","pmid":"https://pubmed.ncbi.nlm.nih.gov/1403027"},"language":"en","primary_location":{"id":"doi:10.1007/bf00125943","is_oa":false,"landing_page_url":"https://doi.org/10.1007/bf00125943","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/A5108411711","display_name":"Carlos Alem\ufffdn","orcid":null},"institutions":[{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"C. Alem\ufffdn","raw_affiliation_strings":["Department de Bioqu\u00edmica i Fisiologia, Facultat de Qu\u00edmica, Universitat de Barcelona, Barcelona, Spain"],"affiliations":[{"raw_affiliation_string":"Department de Bioqu\u00edmica i Fisiologia, Facultat de Qu\u00edmica, Universitat de Barcelona, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5006399866","display_name":"Modesto Orozco","orcid":"https://orcid.org/0000-0002-8608-3278"},"institutions":[{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"M. Orozco","raw_affiliation_strings":["Department de Bioqu\u00edmica i Fisiologia, Facultat de Qu\u00edmica, Universitat de Barcelona, Mart\u00ed i Franqu\u00e8s 1, 08028, Barcelona, Spain","Department de Bioqu\u00edmica i Fisiologia, Facultat de Qu\u00edmica, Universitat de Barcelona, Barcelona, Spain"],"affiliations":[{"raw_affiliation_string":"Department de Bioqu\u00edmica i Fisiologia, Facultat de Qu\u00edmica, Universitat de Barcelona, Mart\u00ed i Franqu\u00e8s 1, 08028, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Department de Bioqu\u00edmica i Fisiologia, Facultat de Qu\u00edmica, Universitat de Barcelona, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5108411711"],"corresponding_institution_ids":["https://openalex.org/I71999127"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":1.999,"has_fulltext":false,"cited_by_count":20,"citation_normalized_percentile":{"value":0.86846231,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"6","issue":"4","first_page":"331","last_page":"348"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.995199978351593,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.995199978351593,"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/T10923","display_name":"Force Microscopy Techniques and Applications","score":0.977400004863739,"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/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9678999781608582,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/parametrization","display_name":"Parametrization (atmospheric modeling)","score":0.8671332597732544},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.7816475629806519},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.6452940702438354},{"id":"https://openalex.org/keywords/statistical-analysis","display_name":"Statistical analysis","score":0.468168705701828},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.4603992998600006},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3982018828392029},{"id":"https://openalex.org/keywords/classical-mechanics","display_name":"Classical mechanics","score":0.38100025057792664},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3427083492279053},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.15904411673545837},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.14909672737121582}],"concepts":[{"id":"https://openalex.org/C202887219","wikidata":"https://www.wikidata.org/wiki/Q3895221","display_name":"Parametrization (atmospheric modeling)","level":3,"score":0.8671332597732544},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.7816475629806519},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.6452940702438354},{"id":"https://openalex.org/C2986587452","wikidata":"https://www.wikidata.org/wiki/Q938438","display_name":"Statistical analysis","level":2,"score":0.468168705701828},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4603992998600006},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3982018828392029},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.38100025057792664},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3427083492279053},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.15904411673545837},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.14909672737121582},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0},{"id":"https://openalex.org/C74902906","wikidata":"https://www.wikidata.org/wiki/Q1190858","display_name":"Radiative transfer","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D008432","descriptor_name":"Mathematical Computing","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008432","descriptor_name":"Mathematical Computing","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008432","descriptor_name":"Mathematical Computing","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1007/bf00125943","is_oa":false,"landing_page_url":"https://doi.org/10.1007/bf00125943","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:1403027","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/1403027","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":38,"referenced_works":["https://openalex.org/W615005053","https://openalex.org/W1494167014","https://openalex.org/W1576159197","https://openalex.org/W1963519627","https://openalex.org/W1968724182","https://openalex.org/W1971737053","https://openalex.org/W1976106600","https://openalex.org/W1978438141","https://openalex.org/W1979046104","https://openalex.org/W1996305503","https://openalex.org/W2009026202","https://openalex.org/W2037895131","https://openalex.org/W2051707493","https://openalex.org/W2060130346","https://openalex.org/W2060447195","https://openalex.org/W2077973224","https://openalex.org/W2079589162","https://openalex.org/W2081431207","https://openalex.org/W2081847959","https://openalex.org/W2082912027","https://openalex.org/W2095296924","https://openalex.org/W2095574927","https://openalex.org/W2107029002","https://openalex.org/W2125896049","https://openalex.org/W2140020886","https://openalex.org/W2140459165","https://openalex.org/W2152143484","https://openalex.org/W2155430111","https://openalex.org/W2155524113","https://openalex.org/W2158570022","https://openalex.org/W2161239029","https://openalex.org/W2162166182","https://openalex.org/W2162757848","https://openalex.org/W2170458742","https://openalex.org/W2170819950","https://openalex.org/W3004463171","https://openalex.org/W4245289153","https://openalex.org/W6600007778"],"related_works":["https://openalex.org/W4239315977","https://openalex.org/W2153421756","https://openalex.org/W2077818434","https://openalex.org/W2054489697","https://openalex.org/W2361081803","https://openalex.org/W2036241269","https://openalex.org/W2109057766","https://openalex.org/W4250375811","https://openalex.org/W2078644396","https://openalex.org/W2125213988"],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}
