{"id":"https://openalex.org/W2154738429","doi":"https://doi.org/10.1002/jcc.23104","title":"Pseudopotentials for hybridized carbon atoms","display_name":"Pseudopotentials for hybridized carbon atoms","publication_year":2012,"publication_date":"2012-09-05","ids":{"openalex":"https://openalex.org/W2154738429","doi":"https://doi.org/10.1002/jcc.23104","mag":"2154738429","pmid":"https://pubmed.ncbi.nlm.nih.gov/22949351"},"language":"en","primary_location":{"is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.23104","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false},"type":"article","type_crossref":"journal-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/A5088368511","display_name":"Jean Drujon","orcid":null},"institutions":[{"id":"https://openalex.org/I4210157339","display_name":"Institut des Sciences Mol\u00e9culaires de Marseille","ror":"https://ror.org/05xr3b330","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I21491767","https://openalex.org/I4210128300","https://openalex.org/I4210142724","https://openalex.org/I4210157339"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"J. Drujon","raw_affiliation_strings":["Institut des Sciences Mol\u00e9culaires de Marseille"],"affiliations":[{"raw_affiliation_string":"Institut des Sciences Mol\u00e9culaires de Marseille","institution_ids":["https://openalex.org/I4210157339"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5037773885","display_name":"Yannick Carissan","orcid":"https://orcid.org/0000-0002-9876-0272"},"institutions":[{"id":"https://openalex.org/I4210157339","display_name":"Institut des Sciences Mol\u00e9culaires de Marseille","ror":"https://ror.org/05xr3b330","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I21491767","https://openalex.org/I4210128300","https://openalex.org/I4210142724","https://openalex.org/I4210157339"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Y. Carissan","raw_affiliation_strings":["Institut des Sciences Mol\u00e9culaires de Marseille"],"affiliations":[{"raw_affiliation_string":"Institut des Sciences Mol\u00e9culaires de Marseille","institution_ids":["https://openalex.org/I4210157339"]}]}],"institution_assertions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":4840,"currency":"USD","value_usd":4840,"provenance":"doaj"},"apc_paid":null,"fwci":0.156,"has_fulltext":true,"fulltext_origin":"ngrams","cited_by_count":2,"citation_normalized_percentile":{"value":0.415375,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":72,"max":75},"biblio":{"volume":"34","issue":"1","first_page":"49","last_page":"59"},"is_retracted":false,"is_paratext":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9999,"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":0.9999,"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/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.9985,"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"}},{"id":"https://openalex.org/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.9983,"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/pseudopotential","display_name":"Pseudopotential","score":0.93659353},{"id":"https://openalex.org/keywords/carbon-fibers","display_name":"Carbon fibers","score":0.50743264}],"concepts":[{"id":"https://openalex.org/C132378524","wikidata":"https://www.wikidata.org/wiki/Q769463","display_name":"Pseudopotential","level":2,"score":0.93659353},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6116389},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.5715113},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.570676},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.55801207},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.5289897},{"id":"https://openalex.org/C140205800","wikidata":"https://www.wikidata.org/wiki/Q5860","display_name":"Carbon fibers","level":3,"score":0.50743264},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.50153065},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.44519362},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.36219758},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.35566145},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3222033},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2280044},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.14150554},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.13313243},{"id":"https://openalex.org/C104779481","wikidata":"https://www.wikidata.org/wiki/Q50707","display_name":"Composite number","level":2,"score":0.0},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.23104","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false},{"is_oa":false,"landing_page_url":"https://hal.archives-ouvertes.fr/hal-01447588","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":["Centre National de la Recherche Scientifique"],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false},{"is_oa":false,"landing_page_url":"https://hal.science/hal-01447588","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false},{"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22949351","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":["National Institutes of Health"],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false}],"best_oa_location":null,"sustainable_development_goals":[],"grants":[],"datasets":[],"versions":[],"referenced_works_count":39,"referenced_works":["https://openalex.org/W1524660474","https://openalex.org/W1964124549","https://openalex.org/W1966396087","https://openalex.org/W1968360762","https://openalex.org/W1973286898","https://openalex.org/W1975845692","https://openalex.org/W1977823797","https://openalex.org/W1981368803","https://openalex.org/W1983544275","https://openalex.org/W1984007963","https://openalex.org/W1990612939","https://openalex.org/W2008423326","https://openalex.org/W2011379164","https://openalex.org/W2014003741","https://openalex.org/W2023271753","https://openalex.org/W2024278940","https://openalex.org/W2024778328","https://openalex.org/W2024878518","https://openalex.org/W2027669494","https://openalex.org/W2031591560","https://openalex.org/W2034215861","https://openalex.org/W2036392975","https://openalex.org/W2039850166","https://openalex.org/W2046412723","https://openalex.org/W2064835854","https://openalex.org/W2068289677","https://openalex.org/W2073987352","https://openalex.org/W2076757103","https://openalex.org/W2078146328","https://openalex.org/W2086957099","https://openalex.org/W2089667954","https://openalex.org/W2090384097","https://openalex.org/W2100113961","https://openalex.org/W2143981217","https://openalex.org/W2147626542","https://openalex.org/W2953261119","https://openalex.org/W3011585373","https://openalex.org/W4242892478","https://openalex.org/W92260671"],"related_works":["https://openalex.org/W4387880024","https://openalex.org/W2371733198","https://openalex.org/W2218731122","https://openalex.org/W2167075622","https://openalex.org/W2124430337","https://openalex.org/W2081690742","https://openalex.org/W2067568645","https://openalex.org/W2019396448","https://openalex.org/W177192290","https://openalex.org/W1670470044"],"abstract_inverted_index":{"Pseudopotentials":[0],"for":[1,62],"hybridized":[2],"atoms":[3,14],"are":[4,30,49,58],"extracted":[5],"and":[6,15,44,51,55,75],"combined.":[7],"The":[8],"study":[9],"focuses":[10],"on":[11],"sp(2)":[12],"carbon":[13],"their":[16],"combination":[17],"to":[18,21],"give":[19],"rise":[20],"a":[22],"\u03c0":[23],"electronic":[24,63],"system.":[25],"As":[26],"electrons":[27],"of":[28,72],"interest":[29],"treated":[31],"explicitly,":[32],"any":[33],"ab":[34],"initio":[35],"method":[36],"can":[37],"be":[38],"used,":[39],"thus,":[40],"configuration":[41],"interaction":[42],"methods":[43],"time-dependent":[45],"density":[46],"functional":[47],"theory":[48],"used":[50],"compared.":[52],"All":[53],"electron":[54],"pseudopotential":[56],"calculations":[57],"in":[59],"good":[60],"agreement":[61],"transition":[64],"spectroscopy":[65],"(0.2":[66],"eV":[67],"difference),":[68],"geometrical":[69],"parameters":[70],"(error":[71],"0.8":[73],"pm),":[74],"reaction":[76],"energies.":[77]},"cited_by_api_url":"https://api.openalex.org/works?filter=cites:W2154738429","counts_by_year":[{"year":2019,"cited_by_count":1},{"year":2014,"cited_by_count":1}],"updated_date":"2024-12-14T02:23:25.131852","created_date":"2016-06-24"}