{"id":"https://openalex.org/W3000814864","doi":"https://doi.org/10.14529/jsfi180409","title":"Test of Computational Approaches for Gold-Thiolate Clusters Calculation using Lomonosov Supercomputer","display_name":"Test of Computational Approaches for Gold-Thiolate Clusters Calculation using Lomonosov Supercomputer","publication_year":2018,"publication_date":"2018-12-01","ids":{"openalex":"https://openalex.org/W3000814864","doi":"https://doi.org/10.14529/jsfi180409","mag":"3000814864"},"language":"en","primary_location":{"id":"doi:10.14529/jsfi180409","is_oa":true,"landing_page_url":"https://doi.org/10.14529/jsfi180409","pdf_url":"https://superfri.org/superfri/article/download/224/310","source":{"id":"https://openalex.org/S4210177204","display_name":"Supercomputing Frontiers and Innovations","issn_l":"2313-8734","issn":["2313-8734","2409-6008"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310312680","host_organization_name":"Publishing center of the South Ural State University","host_organization_lineage":["https://openalex.org/P4310312680"],"host_organization_lineage_names":["Publishing center of the South Ural State University"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Supercomputing Frontiers and Innovations","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://superfri.org/superfri/article/download/224/310","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Nadezhda N. Nikitina","orcid":null},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Nadezhda N. Nikitina","raw_affiliation_strings":["M.V. Lomonosov Moscow State University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"M.V. Lomonosov Moscow State University","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076120987","display_name":"D. \u0410. Pichugina","orcid":"https://orcid.org/0000-0002-0925-0749"},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Daria A. Pichugina","raw_affiliation_strings":["M.V. Lomonosov Moscow State University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"M.V. Lomonosov Moscow State University","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079336448","display_name":"Alexander V. Oleynichenko","orcid":"https://orcid.org/0000-0002-8722-0705"},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Alexander V. Oleynichenko","raw_affiliation_strings":["M.V. Lomonosov Moscow State University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"M.V. Lomonosov Moscow State University","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083309862","display_name":"Oxana N. Ryzhova","orcid":null},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Oxana N. Ryzhova","raw_affiliation_strings":["M.V. Lomonosov Moscow State University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"M.V. Lomonosov Moscow State University","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065669067","display_name":"Kirill Kopylov","orcid":"https://orcid.org/0000-0001-8650-9120"},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Kirill E. Kopylov","raw_affiliation_strings":["M.V. Lomonosov Moscow State University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"M.V. Lomonosov Moscow State University","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047111273","display_name":"Vladimir Krotov","orcid":null},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Vladimir V. Krotov","raw_affiliation_strings":["M.V. Lomonosov Moscow State University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"M.V. Lomonosov Moscow State University","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5114009198","display_name":"Nikolay E. Kuz\u2019menko","orcid":null},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Nikolay E. Kuz\u2019menko","raw_affiliation_strings":["M.V. Lomonosov Moscow State University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"M.V. Lomonosov Moscow State University","institution_ids":["https://openalex.org/I19880235"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I19880235"],"apc_list":null,"apc_paid":null,"fwci":0.0877,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.37562444,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"5","issue":"4","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12149","display_name":"Nanocluster Synthesis and Applications","score":0.9988999962806702,"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/T12149","display_name":"Nanocluster Synthesis and Applications","score":0.9988999962806702,"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/T10321","display_name":"Quantum Dots Synthesis And Properties","score":0.9972000122070312,"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/T10590","display_name":"Chalcogenide Semiconductor Thin Films","score":0.9941999912261963,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/coulomb","display_name":"Coulomb","score":0.6667739748954773},{"id":"https://openalex.org/keywords/bond-dissociation-energy","display_name":"Bond-dissociation energy","score":0.5301787853240967},{"id":"https://openalex.org/keywords/dissociation","display_name":"Dissociation (chemistry)","score":0.49723437428474426},{"id":"https://openalex.org/keywords/coupled-cluster","display_name":"Coupled cluster","score":0.4945466220378876},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.4739675223827362},{"id":"https://openalex.org/keywords/relativistic-quantum-chemistry","display_name":"Relativistic quantum chemistry","score":0.41060739755630493},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.359172523021698},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.30225953459739685},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.2683064639568329},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.2345605492591858},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.2134990096092224},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.13701090216636658}],"concepts":[{"id":"https://openalex.org/C9342510","wikidata":"https://www.wikidata.org/wiki/Q25406","display_name":"Coulomb","level":3,"score":0.6667739748954773},{"id":"https://openalex.org/C62396407","wikidata":"https://www.wikidata.org/wiki/Q863696","display_name":"Bond-dissociation energy","level":3,"score":0.5301787853240967},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.49723437428474426},{"id":"https://openalex.org/C19637589","wikidata":"https://www.wikidata.org/wiki/Q1117940","display_name":"Coupled cluster","level":3,"score":0.4945466220378876},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.4739675223827362},{"id":"https://openalex.org/C81263218","wikidata":"https://www.wikidata.org/wiki/Q7330289","display_name":"Relativistic quantum chemistry","level":2,"score":0.41060739755630493},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.359172523021698},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.30225953459739685},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.2683064639568329},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2345605492591858},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2134990096092224},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.13701090216636658},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.14529/jsfi180409","is_oa":true,"landing_page_url":"https://doi.org/10.14529/jsfi180409","pdf_url":"https://superfri.org/superfri/article/download/224/310","source":{"id":"https://openalex.org/S4210177204","display_name":"Supercomputing Frontiers and Innovations","issn_l":"2313-8734","issn":["2313-8734","2409-6008"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310312680","host_organization_name":"Publishing center of the South Ural State University","host_organization_lineage":["https://openalex.org/P4310312680"],"host_organization_lineage_names":["Publishing center of the South Ural State University"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Supercomputing Frontiers and Innovations","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.14529/jsfi180409","is_oa":true,"landing_page_url":"https://doi.org/10.14529/jsfi180409","pdf_url":"https://superfri.org/superfri/article/download/224/310","source":{"id":"https://openalex.org/S4210177204","display_name":"Supercomputing Frontiers and Innovations","issn_l":"2313-8734","issn":["2313-8734","2409-6008"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310312680","host_organization_name":"Publishing center of the South Ural State University","host_organization_lineage":["https://openalex.org/P4310312680"],"host_organization_lineage_names":["Publishing center of the South Ural State University"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Supercomputing Frontiers and Innovations","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W4381955761","https://openalex.org/W2130726781","https://openalex.org/W2155864241","https://openalex.org/W2391822045","https://openalex.org/W1979945615","https://openalex.org/W2040396888","https://openalex.org/W2030887908","https://openalex.org/W2806528080","https://openalex.org/W147541790","https://openalex.org/W2140345789"],"abstract_inverted_index":{"High-level":[0],"procedures":[1],"(MP2,":[2],"CCSD,":[3],"CCSD(T))":[4],"and":[5,27,60,82,87,97,107,116,132,140],"reliable":[6,78,105],"experimental":[7,79],"data":[8],"have":[9,146],"been":[10,147],"used":[11],"to":[12,52,57,101],"assess":[13],"the":[14,23,44,71,91,93,103,114,125,138],"performance":[15],"of":[16,19,25,29,32,70,85,113,118,124,134,142],"a":[17],"variety":[18],"exchange-correlation":[20],"functionals":[21],"for":[22,41,111],"calculation":[24,112],"structures":[26],"energies":[28,84],"small":[30],"models":[31,46],"thiolate-protected":[33,119,143],"gold":[34,120,144],"clusters.":[35,65,121],"Clusters":[36],"represent":[37],"rather":[38],"complicated":[39],"objects":[40],"examination,":[42],"therefore":[43],"simple":[45],"including":[47],"Au2,":[48],"AuS":[49],"were":[50,75,99],"considered":[51],"find":[53],"an":[54],"appropriate":[55],"method":[56],"calculate":[58],"Au-Au":[59],"Au-S":[61],"interactions":[62],"in":[63,129],"protected":[64],"The":[66,122],"mean":[67],"unsigned":[68],"errors":[69],"quantum":[72],"chemical":[73],"methods":[74],"evaluated":[76],"via":[77],"bond":[80],"distances":[81],"dissociation":[83],"Au2":[86],"AuS.":[88],"Based":[89],"on":[90,137],"calculation,":[92],"SVWN5,":[94],"TPSS+D3,":[95],"PBE96+D3,":[96],"PBE0+D3":[98],"found":[100],"give":[102],"most":[104],"results":[106],"can":[108],"be":[109],"recommended":[110],"structure":[115,139],"properties":[117],"influence":[123],"relativistic":[126],"corrections":[127,136],"calculated":[128],"Dirac-Coulomb-Breit":[130],"framework":[131],"inclusion":[133],"dispersion":[135],"energy":[141],"clusters":[145],"analyzed.":[148]},"counts_by_year":[{"year":2020,"cited_by_count":1}],"updated_date":"2026-08-06T08:24:18.245995","created_date":"2020-01-30T00:00:00"}
