{"id":"https://openalex.org/W2004716700","doi":"https://doi.org/10.1016/s0097-8485(00)00075-9","title":"Evaluation of Spartan semi-empirical molecular modeling software for calculations of molecules on surfaces: CO adsorption on Ni(111)","display_name":"Evaluation of Spartan semi-empirical molecular modeling software for calculations of molecules on surfaces: CO adsorption on Ni(111)","publication_year":2001,"publication_date":"2001-03-01","ids":{"openalex":"https://openalex.org/W2004716700","doi":"https://doi.org/10.1016/s0097-8485(00)00075-9","mag":"2004716700","pmid":"https://pubmed.ncbi.nlm.nih.gov/11219429"},"language":"en","primary_location":{"id":"doi:10.1016/s0097-8485(00)00075-9","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s0097-8485(00)00075-9","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 &amp; Chemistry","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/A5056941816","display_name":"Tatiana Y. Zakharian","orcid":null},"institutions":[{"id":"https://openalex.org/I119234918","display_name":"University of Northern Iowa","ror":"https://ror.org/02h4qpx12","country_code":"US","type":"education","lineage":["https://openalex.org/I119234918"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Tatiana Y. Zakharian","raw_affiliation_strings":["Department of Chemistry, University of Northern Iowa, Cedar Falls 50614-0423, USA","Department of Chemistry, University of Northern Iowa, Cedar Falls, IA 50614-0423, USA"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Northern Iowa, Cedar Falls 50614-0423, USA","institution_ids":[]},{"raw_affiliation_string":"Department of Chemistry, University of Northern Iowa, Cedar Falls, IA 50614-0423, USA","institution_ids":["https://openalex.org/I119234918"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5075647444","display_name":"S. R. Coon","orcid":null},"institutions":[{"id":"https://openalex.org/I119234918","display_name":"University of Northern Iowa","ror":"https://ror.org/02h4qpx12","country_code":"US","type":"education","lineage":["https://openalex.org/I119234918"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Shoshanna R. Coon","raw_affiliation_strings":["Department of Chemistry, University of Northern Iowa, Cedar Falls, IA 50614-0423, USA"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Northern Iowa, Cedar Falls, IA 50614-0423, USA","institution_ids":["https://openalex.org/I119234918"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5056941816"],"corresponding_institution_ids":["https://openalex.org/I119234918"],"apc_list":null,"apc_paid":null,"fwci":0.7843,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.69555708,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"25","issue":"2","first_page":"135","last_page":"144"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10192","display_name":"Catalytic Processes in Materials Science","score":0.9991999864578247,"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"}},"topics":[{"id":"https://openalex.org/T10192","display_name":"Catalytic Processes in Materials Science","score":0.9991999864578247,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9968000054359436,"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/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.9958999752998352,"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/adsorption","display_name":"Adsorption","score":0.7124549746513367},{"id":"https://openalex.org/keywords/carbon-monoxide","display_name":"Carbon monoxide","score":0.6735696196556091},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.6387994289398193},{"id":"https://openalex.org/keywords/spartan","display_name":"Spartan","score":0.5593734979629517},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.49796485900878906},{"id":"https://openalex.org/keywords/transition-metal","display_name":"Transition metal","score":0.46458107233047485},{"id":"https://openalex.org/keywords/nickel","display_name":"Nickel","score":0.4625823497772217},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.45912444591522217},{"id":"https://openalex.org/keywords/molecular-vibration","display_name":"Molecular vibration","score":0.4381174147129059},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.41699278354644775},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.37197259068489075},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.36355048418045044},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.33747515082359314},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.33485257625579834},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.08857592940330505},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.07776623964309692}],"concepts":[{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.7124549746513367},{"id":"https://openalex.org/C512735826","wikidata":"https://www.wikidata.org/wiki/Q2025","display_name":"Carbon monoxide","level":3,"score":0.6735696196556091},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6387994289398193},{"id":"https://openalex.org/C10689553","wikidata":"https://www.wikidata.org/wiki/Q405953","display_name":"Spartan","level":3,"score":0.5593734979629517},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.49796485900878906},{"id":"https://openalex.org/C106773901","wikidata":"https://www.wikidata.org/wiki/Q19588","display_name":"Transition metal","level":3,"score":0.46458107233047485},{"id":"https://openalex.org/C504270822","wikidata":"https://www.wikidata.org/wiki/Q744","display_name":"Nickel","level":2,"score":0.4625823497772217},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.45912444591522217},{"id":"https://openalex.org/C24123453","wikidata":"https://www.wikidata.org/wiki/Q900121","display_name":"Molecular vibration","level":3,"score":0.4381174147129059},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.41699278354644775},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.37197259068489075},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.36355048418045044},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.33747515082359314},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.33485257625579834},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.08857592940330505},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07776623964309692},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C42935608","wikidata":"https://www.wikidata.org/wiki/Q190411","display_name":"Field-programmable gate array","level":2,"score":0.0},{"id":"https://openalex.org/C9390403","wikidata":"https://www.wikidata.org/wiki/Q3966","display_name":"Computer hardware","level":1,"score":0.0},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1016/s0097-8485(00)00075-9","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s0097-8485(00)00075-9","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 &amp; Chemistry","raw_type":"journal-article"},{"id":"pmid:11219429","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/11219429","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":"Computers & chemistry","raw_type":null},{"id":"pmh:oai:scholarworks.uni.edu:facpub-4599","is_oa":false,"landing_page_url":"https://scholarworks.uni.edu/facpub/3598","pdf_url":null,"source":{"id":"https://openalex.org/S4377196489","display_name":"UNI ScholarWorks (University of Northern Iowa)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I119234918","host_organization_name":"University of Northern Iowa","host_organization_lineage":["https://openalex.org/I119234918"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Faculty Publications","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320332739","display_name":"American Council of Teachers of Russian","ror":"https://ror.org/042kvvy70"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":20,"referenced_works":["https://openalex.org/W1897085524","https://openalex.org/W1982047596","https://openalex.org/W1990182789","https://openalex.org/W1999583197","https://openalex.org/W2003329265","https://openalex.org/W2003363640","https://openalex.org/W2004113816","https://openalex.org/W2006053059","https://openalex.org/W2006595754","https://openalex.org/W2007613475","https://openalex.org/W2011271452","https://openalex.org/W2026589009","https://openalex.org/W2035512351","https://openalex.org/W2055401768","https://openalex.org/W2058490428","https://openalex.org/W2061858625","https://openalex.org/W2076446339","https://openalex.org/W2094645503","https://openalex.org/W2317598187","https://openalex.org/W2943453263"],"related_works":["https://openalex.org/W3215016102","https://openalex.org/W2047513257","https://openalex.org/W3110137422","https://openalex.org/W2182587364","https://openalex.org/W1956109649","https://openalex.org/W2601403494","https://openalex.org/W2797188297","https://openalex.org/W2807782912","https://openalex.org/W2808059059","https://openalex.org/W2054528800"],"abstract_inverted_index":null,"counts_by_year":[{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}
