{"id":"https://openalex.org/W2118570596","doi":"https://doi.org/10.1007/s00894-012-1490-4","title":"Computational study of Au_4 cluster on a carbon nanotube with and without defects using QM/MM methodology","display_name":"Computational study of Au_4 cluster on a carbon nanotube with and without defects using QM/MM methodology","publication_year":2012,"publication_date":"2012-06-20","ids":{"openalex":"https://openalex.org/W2118570596","doi":"https://doi.org/10.1007/s00894-012-1490-4","mag":"2118570596","pmid":"https://pubmed.ncbi.nlm.nih.gov/22718327"},"language":"en","primary_location":{"id":"doi:10.1007/s00894-012-1490-4","doi":"https://doi.org/10.1007/s00894-012-1490-4","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s00894-012-1490-4","pdf_url":null,"source":{"id":"https://openalex.org/S113170167","display_name":"Journal of Molecular Modeling","issn_l":"0948-5023","issn":["0948-5023","1610-2940"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","medline","norway-1","poland-40","russia-white-list-2"],"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 Molecular Modeling","raw_type":"journal-article"},"volume":null,"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/A5065782290","display_name":"Diana Barraza\u2010Jimenez","orcid":"https://orcid.org/0000-0002-5159-8079","observed_orcids":["https://orcid.org/0000-0002-5159-8079"]},"institutions":[{"id":"https://openalex.org/I4210100172","display_name":"Centro de Investigaci\u00f3n en Alimentaci\u00f3n y Desarrollo","ror":"https://ror.org/015v43a21","country_code":"MX","type":"government","lineage":["https://openalex.org/I4210100172"]}],"countries":["MX"],"is_corresponding":true,"raw_author_name":"Diana Barraza-Jimenez","raw_affiliation_strings":["Centro de Investigacion en Alimentacion y Desarrollo A.C. Unidad Delicias, Av. 4ta. Sur 3820, Fracc. Vencedores del Desierto. Cd, Delicias, Chih, Mexico. dbarraza@ciad.mx","Centro de Investigacion en Alimentacion y Desarrollo A.C. Unidad Delicias, Delicias, Mexico"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centro de Investigacion en Alimentacion y Desarrollo A.C. Unidad Delicias, Av. 4ta. Sur 3820, Fracc. Vencedores del Desierto. Cd, Delicias, Chih, Mexico. dbarraza@ciad.mx","institution_ids":["https://openalex.org/I4210100172"]},{"raw_affiliation_string":"Centro de Investigacion en Alimentacion y Desarrollo A.C. Unidad Delicias, Delicias, Mexico","institution_ids":["https://openalex.org/I4210100172"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066687940","display_name":"D. H. Galv\u00e1n","orcid":"https://orcid.org/0000-0002-6321-8096","observed_orcids":["https://orcid.org/0000-0002-6321-8096"]},"institutions":[{"id":"https://openalex.org/I8961855","display_name":"Universidad Nacional Aut\u00f3noma de M\u00e9xico","ror":"https://ror.org/01tmp8f25","country_code":"MX","type":"education","lineage":["https://openalex.org/I8961855"]}],"countries":["MX"],"is_corresponding":false,"raw_author_name":"D. H. Galvan","raw_affiliation_strings":["Centro de Nanociencias y Nanotecnologia, Universidad Nacional Autonoma de Mexico, Carretera Tijuana-Ensenada Km 107, Ensenada, Baja California, Mexico, 22800","UNIVERSIDAD NACIONAL AUTONOMA DE MEXICO"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centro de Nanociencias y Nanotecnologia, Universidad Nacional Autonoma de Mexico, Carretera Tijuana-Ensenada Km 107, Ensenada, Baja California, Mexico, 22800","institution_ids":["https://openalex.org/I8961855"]},{"raw_affiliation_string":"UNIVERSIDAD NACIONAL AUTONOMA DE MEXICO","institution_ids":["https://openalex.org/I8961855"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074852343","display_name":"\u00c1lvaro Posada-Amarillas","orcid":"https://orcid.org/0000-0001-7533-4820","observed_orcids":["https://orcid.org/0000-0001-7533-4820"]},"institutions":[{"id":"https://openalex.org/I4061448","display_name":"Universidad de Sonora","ror":"https://ror.org/00c32gy34","country_code":"MX","type":"education","lineage":["https://openalex.org/I4061448"]}],"countries":["MX"],"is_corresponding":false,"raw_author_name":"Alvaro Posada-Amarillas","raw_affiliation_strings":["Departamento de Investigacion en Fisica, Universidad de Sonora, Apdo. Postal 5-088, 83190, Hermosillo, Sonora, Mexico","Universidad de Sonora"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Investigacion en Fisica, Universidad de Sonora, Apdo. Postal 5-088, 83190, Hermosillo, Sonora, Mexico","institution_ids":["https://openalex.org/I4061448"]},{"raw_affiliation_string":"Universidad de Sonora","institution_ids":["https://openalex.org/I4061448"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079515183","display_name":"Manuel Alberto Flores\u2010Hidalgo","orcid":"https://orcid.org/0000-0001-5406-0795","observed_orcids":["https://orcid.org/0000-0001-5406-0795"]},"institutions":[{"id":"https://openalex.org/I4210138439","display_name":"Centro de Investigaci\u00f3n en Materiales Avanzados","ror":"https://ror.org/03h954e30","country_code":"MX","type":"facility","lineage":["https://openalex.org/I4210138439"]}],"countries":["MX"],"is_corresponding":false,"raw_author_name":"Manuel Alberto Flores-Hidalgo","raw_affiliation_strings":["Centro de Investigacion en Materiales Avanzados, S.C., M. de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih, Mexico, 31109","Centro de Investigacion en Materiales Avanzados, S.C., Chihuahua, Mexico"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centro de Investigacion en Materiales Avanzados, S.C., M. de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih, Mexico, 31109","institution_ids":["https://openalex.org/I4210138439"]},{"raw_affiliation_string":"Centro de Investigacion en Materiales Avanzados, S.C., Chihuahua, Mexico","institution_ids":["https://openalex.org/I4210138439"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065236068","display_name":"Daniel Glossman\u2010Mitnik","orcid":"https://orcid.org/0000-0002-9583-4256","observed_orcids":["https://orcid.org/0000-0002-9583-4256"]},"institutions":[{"id":"https://openalex.org/I4210138439","display_name":"Centro de Investigaci\u00f3n en Materiales Avanzados","ror":"https://ror.org/03h954e30","country_code":"MX","type":"facility","lineage":["https://openalex.org/I4210138439"]}],"countries":["MX"],"is_corresponding":false,"raw_author_name":"Daniel Glossman-Mitnik","raw_affiliation_strings":["Centro de Investigacion en Materiales Avanzados, S.C., M. de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih, Mexico, 31109","Centro de Investigacion en Materiales Avanzados, S.C., Chihuahua, Mexico"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centro de Investigacion en Materiales Avanzados, S.C., M. de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih, Mexico, 31109","institution_ids":["https://openalex.org/I4210138439"]},{"raw_affiliation_string":"Centro de Investigacion en Materiales Avanzados, S.C., Chihuahua, Mexico","institution_ids":["https://openalex.org/I4210138439"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5026387928","display_name":"Miguel Jos\u00e9\u2013Yacam\u00e1n","orcid":"https://orcid.org/0000-0001-5124-7116","observed_orcids":["https://orcid.org/0000-0001-5124-7116"]},"institutions":[{"id":"https://openalex.org/I45438204","display_name":"The University of Texas at San Antonio","ror":"https://ror.org/01kd65564","country_code":"US","type":"education","lineage":["https://openalex.org/I45438204"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Miguel Jose-Yacaman","raw_affiliation_strings":["Department of Physics and Astronomy, University of Texas at San Antonio, San Antonio, TX, 78249, USA","Department of Physics and Astronomy, University of Texas at San Antonio., San Antonio, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics and Astronomy, University of Texas at San Antonio, San Antonio, TX, 78249, USA","institution_ids":["https://openalex.org/I45438204"]},{"raw_affiliation_string":"Department of Physics and Astronomy, University of Texas at San Antonio., San Antonio, USA","institution_ids":["https://openalex.org/I45438204"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5065782290"],"corresponding_institution_ids":["https://openalex.org/I4210100172"],"apc_list":{"value":4290,"currency":"USD","value_usd":4290},"apc_paid":null,"fwci":0.1652,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.50066461,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":94},"biblio":{"volume":"18","issue":"11","first_page":"4885","last_page":"4891"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9419000148773193,"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":0.9419000148773193,"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/T12149","display_name":"Nanocluster Synthesis and Applications","score":0.008799999952316284,"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/T10074","display_name":"Carbon Nanotubes in Composites","score":0.007899999618530273,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/carbon-nanotubes","display_name":"carbon nanotubes","score":0.8180000185966492},{"id":"https://openalex.org/keywords/nanotube-defects","display_name":"nanotube defects","score":0.9240000247955322},{"id":"https://openalex.org/keywords/oxygen-vacancies","display_name":"oxygen vacancies","score":0.6259999871253967},{"id":"https://openalex.org/keywords/nanohybrids","display_name":"hybrid nanostructures","score":0.7630000114440918},{"id":"https://openalex.org/keywords/binding-energy","display_name":"binding energy","score":0.8109999895095825},{"id":"https://openalex.org/keywords/homo-lumo-frontier-orbitals","display_name":"HOMO-LUMO frontier orbitals","score":0.8379999995231628},{"id":"https://openalex.org/keywords/cluster-geometry","display_name":"cluster geometry","score":0.6819999814033508}],"concepts":[{"id":"https://openalex.org/C513720949","wikidata":"https://www.wikidata.org/wiki/Q1778729","display_name":"Carbon nanotube","level":2,"score":0.694685697555542},{"id":"https://openalex.org/C20803032","wikidata":"https://www.wikidata.org/wiki/Q207900","display_name":"QM/MM","level":3,"score":0.6905374526977539},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.6712779998779297},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4721106290817261},{"id":"https://openalex.org/C2777619693","wikidata":"https://www.wikidata.org/wiki/Q539430","display_name":"Nanotube","level":3,"score":0.43944522738456726},{"id":"https://openalex.org/C140205800","wikidata":"https://www.wikidata.org/wiki/Q5860","display_name":"Carbon fibers","level":3,"score":0.41830259561538696},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.40582260489463806},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.38398391008377075},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3527372479438782},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3485964238643646},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3214138150215149},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.23280903697013855},{"id":"https://openalex.org/C104779481","wikidata":"https://www.wikidata.org/wiki/Q50707","display_name":"Composite number","level":2,"score":0.08362740278244019},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.08173233270645142},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006046","descriptor_name":"Gold","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","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":false},{"descriptor_ui":"D037742","descriptor_name":"Nanotubes, Carbon","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D053768","descriptor_name":"Metal Nanoparticles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1007/s00894-012-1490-4","doi":"https://doi.org/10.1007/s00894-012-1490-4","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s00894-012-1490-4","pdf_url":null,"source":{"id":"https://openalex.org/S113170167","display_name":"Journal of Molecular Modeling","issn_l":"0948-5023","issn":["0948-5023","1610-2940"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","medline","norway-1","poland-40","russia-white-list-2"],"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 Molecular Modeling","raw_type":"journal-article"},{"id":"pmid:22718327","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22718327","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,"listed_in":[],"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 molecular modeling","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321523","display_name":"Chalmers Tekniska H\u00f6gskola","ror":"https://ror.org/040wg7k59"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":34,"referenced_works":["https://openalex.org/W196092285","https://openalex.org/W1968344479","https://openalex.org/W1980725587","https://openalex.org/W1982653308","https://openalex.org/W1985306792","https://openalex.org/W1997173539","https://openalex.org/W2015723183","https://openalex.org/W2015769824","https://openalex.org/W2018858346","https://openalex.org/W2020844568","https://openalex.org/W2030971064","https://openalex.org/W2031703087","https://openalex.org/W2033983583","https://openalex.org/W2034666626","https://openalex.org/W2038533471","https://openalex.org/W2038726585","https://openalex.org/W2039923837","https://openalex.org/W2040351131","https://openalex.org/W2049453661","https://openalex.org/W2050222732","https://openalex.org/W2051210045","https://openalex.org/W2064535901","https://openalex.org/W2070772667","https://openalex.org/W2078218512","https://openalex.org/W2081195714","https://openalex.org/W2089606036","https://openalex.org/W2090857004","https://openalex.org/W2103222584","https://openalex.org/W2104683389","https://openalex.org/W2104917976","https://openalex.org/W2901464644","https://openalex.org/W2949076014","https://openalex.org/W3004505990","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W2725363866","https://openalex.org/W7098368244","https://openalex.org/W2052825602","https://openalex.org/W2243219818","https://openalex.org/W3021625304","https://openalex.org/W3010745083","https://openalex.org/W2004571785","https://openalex.org/W6998025986","https://openalex.org/W2081195714","https://openalex.org/W4388130965"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2015,"cited_by_count":1}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2016-06-24T00:00:00"}
