{"id":"https://openalex.org/W2084141272","doi":"https://doi.org/10.1016/0097-8485(94)00047-i","title":"Use of charge sensitivity analysis in testing adequacy of cluster representations of catalytic active sites","display_name":"Use of charge sensitivity analysis in testing adequacy of cluster representations of catalytic active sites","publication_year":1995,"publication_date":"1995-09-01","ids":{"openalex":"https://openalex.org/W2084141272","doi":"https://doi.org/10.1016/0097-8485(94)00047-i","mag":"2084141272"},"language":"en","primary_location":{"id":"doi:10.1016/0097-8485(94)00047-i","is_oa":false,"landing_page_url":"https://doi.org/10.1016/0097-8485(94)00047-i","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"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5071979987","display_name":"Jacek Korchowiec","orcid":"https://orcid.org/0000-0002-9698-7369"},"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":false,"raw_author_name":"Jacek Korchowiec","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":2,"corresponding_author_ids":["https://openalex.org/A5103463611"],"corresponding_institution_ids":["https://openalex.org/I126596746"],"apc_list":null,"apc_paid":null,"fwci":1.0054,"has_fulltext":false,"cited_by_count":10,"citation_normalized_percentile":{"value":0.7396693,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"19","issue":"3","first_page":"217","last_page":"230"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9991999864578247,"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":0.9991999864578247,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9961000084877014,"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/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.9959999918937683,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.678104043006897},{"id":"https://openalex.org/keywords/cluster","display_name":"Cluster (spacecraft)","score":0.6735243797302246},{"id":"https://openalex.org/keywords/atom","display_name":"Atom (system on chip)","score":0.5155124664306641},{"id":"https://openalex.org/keywords/vanadium","display_name":"Vanadium","score":0.5096335411071777},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.43975910544395447},{"id":"https://openalex.org/keywords/stoichiometry","display_name":"Stoichiometry","score":0.43180155754089355},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.42848795652389526},{"id":"https://openalex.org/keywords/charge","display_name":"Charge (physics)","score":0.41343945264816284},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.3705349564552307},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3427184820175171},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.22242143750190735},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.16014644503593445},{"id":"https://openalex.org/keywords/inorganic-chemistry","display_name":"Inorganic chemistry","score":0.1325337290763855}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.678104043006897},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.6735243797302246},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.5155124664306641},{"id":"https://openalex.org/C504678139","wikidata":"https://www.wikidata.org/wiki/Q722","display_name":"Vanadium","level":2,"score":0.5096335411071777},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.43975910544395447},{"id":"https://openalex.org/C144082473","wikidata":"https://www.wikidata.org/wiki/Q213185","display_name":"Stoichiometry","level":2,"score":0.43180155754089355},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.42848795652389526},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.41343945264816284},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3705349564552307},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3427184820175171},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.22242143750190735},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.16014644503593445},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.1325337290763855},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/0097-8485(94)00047-i","is_oa":false,"landing_page_url":"https://doi.org/10.1016/0097-8485(94)00047-i","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":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.7400000095367432}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":27,"referenced_works":["https://openalex.org/W69167756","https://openalex.org/W107188161","https://openalex.org/W200001896","https://openalex.org/W1550061415","https://openalex.org/W1967218079","https://openalex.org/W1990116645","https://openalex.org/W1993692188","https://openalex.org/W1995798789","https://openalex.org/W2004556562","https://openalex.org/W2012374252","https://openalex.org/W2023463178","https://openalex.org/W2023790252","https://openalex.org/W2028992041","https://openalex.org/W2030976617","https://openalex.org/W2039352834","https://openalex.org/W2043608773","https://openalex.org/W2054791993","https://openalex.org/W2060705793","https://openalex.org/W2060754820","https://openalex.org/W2063374895","https://openalex.org/W2087691711","https://openalex.org/W2113530858","https://openalex.org/W2121368003","https://openalex.org/W2230728100","https://openalex.org/W2331727781","https://openalex.org/W3004483387","https://openalex.org/W3004599432"],"related_works":["https://openalex.org/W2055989946","https://openalex.org/W2010694286","https://openalex.org/W2374032235","https://openalex.org/W2008290131","https://openalex.org/W1513585419","https://openalex.org/W2535570128","https://openalex.org/W2390845506","https://openalex.org/W2021246341","https://openalex.org/W2388389442","https://openalex.org/W2335351465"],"abstract_inverted_index":null,"counts_by_year":[{"year":2017,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}