{"id":"https://openalex.org/W2000740260","doi":"https://doi.org/10.1016/s0097-8485(99)00070-4","title":"Coupling relations between molecular electronic and geometrical degrees of freedom in density functional theory and charge sensitivity analysis","display_name":"Coupling relations between molecular electronic and geometrical degrees of freedom in density functional theory and charge sensitivity analysis","publication_year":2000,"publication_date":"2000-05-01","ids":{"openalex":"https://openalex.org/W2000740260","doi":"https://doi.org/10.1016/s0097-8485(99)00070-4","mag":"2000740260"},"language":"en","primary_location":{"id":"doi:10.1016/s0097-8485(99)00070-4","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s0097-8485(99)00070-4","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/A5103463611","display_name":"Roman F. Nalewajski","orcid":null},"institutions":[{"id":"https://openalex.org/I126596746","display_name":"Jagiellonian University","ror":"https://ror.org/03bqmcz70","country_code":"PL","type":"education","lineage":["https://openalex.org/I126596746"]}],"countries":["PL"],"is_corresponding":true,"raw_author_name":"Roman F. Nalewajski","raw_affiliation_strings":["K. Gumi\u0144ski Department of Theoretical Chemistry, Jagiellonian University, R. Ingardena 3, 30-060 Cracow, Poland","K. Gumi\u0144ski Department of Theoretical Chemistry, Jagiellonian University, R. Ingardena 3, 30\u2010060 Cracow, Poland"],"affiliations":[{"raw_affiliation_string":"K. Gumi\u0144ski Department of Theoretical Chemistry, Jagiellonian University, R. Ingardena 3, 30-060 Cracow, Poland","institution_ids":["https://openalex.org/I126596746"]},{"raw_affiliation_string":"K. Gumi\u0144ski Department of Theoretical Chemistry, Jagiellonian University, R. Ingardena 3, 30\u2010060 Cracow, Poland","institution_ids":["https://openalex.org/I126596746"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5103463611"],"corresponding_institution_ids":["https://openalex.org/I126596746"],"apc_list":null,"apc_paid":null,"fwci":1.0078,"has_fulltext":false,"cited_by_count":28,"citation_normalized_percentile":{"value":0.72973702,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"24","issue":"3-4","first_page":"243","last_page":"257"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9993000030517578,"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":0.9993000030517578,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9991000294685364,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.9983000159263611,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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/degrees-of-freedom","display_name":"Degrees of freedom (physics and chemistry)","score":0.6479459404945374},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.6263244152069092},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"Electronic structure","score":0.5450806617736816},{"id":"https://openalex.org/keywords/relaxation","display_name":"Relaxation (psychology)","score":0.5429274439811707},{"id":"https://openalex.org/keywords/coupling","display_name":"Coupling (piping)","score":0.48476070165634155},{"id":"https://openalex.org/keywords/electron","display_name":"Electron","score":0.46721234917640686},{"id":"https://openalex.org/keywords/electronic-density","display_name":"Electronic density","score":0.4529784917831421},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4356377124786377},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.40942949056625366},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.32608699798583984},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.32507118582725525},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.17807146906852722}],"concepts":[{"id":"https://openalex.org/C208081375","wikidata":"https://www.wikidata.org/wiki/Q274502","display_name":"Degrees of freedom (physics and chemistry)","level":2,"score":0.6479459404945374},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6263244152069092},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.5450806617736816},{"id":"https://openalex.org/C2776029896","wikidata":"https://www.wikidata.org/wiki/Q3935810","display_name":"Relaxation (psychology)","level":2,"score":0.5429274439811707},{"id":"https://openalex.org/C131584629","wikidata":"https://www.wikidata.org/wiki/Q4308705","display_name":"Coupling (piping)","level":2,"score":0.48476070165634155},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.46721234917640686},{"id":"https://openalex.org/C92915299","wikidata":"https://www.wikidata.org/wiki/Q905186","display_name":"Electronic density","level":3,"score":0.4529784917831421},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4356377124786377},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.40942949056625366},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.32608699798583984},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.32507118582725525},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.17807146906852722},{"id":"https://openalex.org/C77805123","wikidata":"https://www.wikidata.org/wiki/Q161272","display_name":"Social psychology","level":1,"score":0.0},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.0},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/s0097-8485(99)00070-4","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s0097-8485(99)00070-4","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":[{"score":0.7799999713897705,"display_name":"Peace, Justice and strong institutions","id":"https://metadata.un.org/sdg/16"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":55,"referenced_works":["https://openalex.org/W107188161","https://openalex.org/W280158855","https://openalex.org/W570850713","https://openalex.org/W1009972859","https://openalex.org/W1550061415","https://openalex.org/W1967893514","https://openalex.org/W1975782872","https://openalex.org/W1978748215","https://openalex.org/W1987800216","https://openalex.org/W1991204417","https://openalex.org/W1995399557","https://openalex.org/W2000622614","https://openalex.org/W2001728860","https://openalex.org/W2005425939","https://openalex.org/W2005877813","https://openalex.org/W2006638647","https://openalex.org/W2008708918","https://openalex.org/W2008787149","https://openalex.org/W2009458392","https://openalex.org/W2025428627","https://openalex.org/W2028362169","https://openalex.org/W2028833492","https://openalex.org/W2030082437","https://openalex.org/W2030976617","https://openalex.org/W2032716289","https://openalex.org/W2035924949","https://openalex.org/W2036503595","https://openalex.org/W2037254453","https://openalex.org/W2038148869","https://openalex.org/W2041090756","https://openalex.org/W2042291334","https://openalex.org/W2043608773","https://openalex.org/W2043721220","https://openalex.org/W2044202126","https://openalex.org/W2050053053","https://openalex.org/W2050729144","https://openalex.org/W2053522984","https://openalex.org/W2055849451","https://openalex.org/W2060400618","https://openalex.org/W2062360972","https://openalex.org/W2063152281","https://openalex.org/W2065831039","https://openalex.org/W2067657644","https://openalex.org/W2086458318","https://openalex.org/W2113530858","https://openalex.org/W2230728100","https://openalex.org/W2327222076","https://openalex.org/W2331401785","https://openalex.org/W2331727781","https://openalex.org/W2485833610","https://openalex.org/W2521645505","https://openalex.org/W3004483387","https://openalex.org/W3136068170","https://openalex.org/W3209316697","https://openalex.org/W4255410691"],"related_works":["https://openalex.org/W1995243476","https://openalex.org/W4300013288","https://openalex.org/W2951020105","https://openalex.org/W148258211","https://openalex.org/W4237615324","https://openalex.org/W51502739","https://openalex.org/W2794877852","https://openalex.org/W4242393813","https://openalex.org/W1998902649","https://openalex.org/W4387141134"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2014,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}