{"id":"https://openalex.org/W2017671576","doi":"https://doi.org/10.1016/j.theochem.2009.06.040","title":"Conformational dependence of the second hyperpolarizability of quadrupolar molecules","display_name":"Conformational dependence of the second hyperpolarizability of quadrupolar molecules","publication_year":2009,"publication_date":"2009-07-03","ids":{"openalex":"https://openalex.org/W2017671576","doi":"https://doi.org/10.1016/j.theochem.2009.06.040","mag":"2017671576"},"language":"en","primary_location":{"id":"doi:10.1016/j.theochem.2009.06.040","doi":"https://doi.org/10.1016/j.theochem.2009.06.040","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.theochem.2009.06.040","pdf_url":null,"source":{"id":"https://openalex.org/S207713678","display_name":"Journal of Molecular Structure THEOCHEM","issn_l":"0166-1280","issn":["0166-1280","1872-7999"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","poland-40"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Molecular Structure: THEOCHEM","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W2017671576"],"child_works_count":0,"type":"article","is_traditional":true,"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/A5080984951","display_name":"Emildo Marcano","orcid":"https://orcid.org/0000-0002-7235-8533","observed_orcids":["https://orcid.org/0000-0002-7235-8533"]},"institutions":[{"id":"https://openalex.org/I82002896","display_name":"Universidad Central de Venezuela","ror":"https://ror.org/05kacnm89","country_code":"VE","type":"education","lineage":["https://openalex.org/I82002896"]}],"countries":["VE"],"is_corresponding":false,"raw_author_name":"Emildo Marcano","raw_affiliation_strings":["Escuela de Qu\u00edmica, Facultad de Ciencias, Universidad Central de Venezuela, Apartado 47102, Caracas 1020-A, Venezuela"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Escuela de Qu\u00edmica, Facultad de Ciencias, Universidad Central de Venezuela, Apartado 47102, Caracas 1020-A, Venezuela","institution_ids":["https://openalex.org/I82002896"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032646307","display_name":"Emilio Squitieri","orcid":"https://orcid.org/0009-0007-0285-106X","observed_orcids":["https://orcid.org/0009-0007-0285-106X"]},"institutions":[{"id":"https://openalex.org/I82002896","display_name":"Universidad Central de Venezuela","ror":"https://ror.org/05kacnm89","country_code":"VE","type":"education","lineage":["https://openalex.org/I82002896"]}],"countries":["VE"],"is_corresponding":true,"raw_author_name":"Emilio Squitieri","raw_affiliation_strings":["Escuela de Qu\u00edmica, Facultad de Ciencias, Universidad Central de Venezuela, Apartado 47102, Caracas 1020-A, Venezuela"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Escuela de Qu\u00edmica, Facultad de Ciencias, Universidad Central de Venezuela, Apartado 47102, Caracas 1020-A, Venezuela","institution_ids":["https://openalex.org/I82002896"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027541175","display_name":"Juan Murgich","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I191242182","display_name":"Instituto Venezolano de Investigaciones Cient\u00edficas","ror":"https://ror.org/02ntheh91","country_code":"VE","type":"facility","lineage":["https://openalex.org/I191242182"]}],"countries":["VE"],"is_corresponding":false,"raw_author_name":"Juan Murgich","raw_affiliation_strings":["Centro de Qu\u00edmica, Instituto Venezolano de Investigaciones Cient\u00edficas (IVIC), Apartado 21827, Caracas 1020-A, Venezuela","Centro de Qu\u00eemica, Instituto Venezolano de Investigaciones Cientificas (IVIC), Apartado 21827, Caracas 1020\u2010A, Venezuela"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centro de Qu\u00edmica, Instituto Venezolano de Investigaciones Cient\u00edficas (IVIC), Apartado 21827, Caracas 1020-A, Venezuela","institution_ids":["https://openalex.org/I191242182"]},{"raw_affiliation_string":"Centro de Qu\u00eemica, Instituto Venezolano de Investigaciones Cientificas (IVIC), Apartado 21827, Caracas 1020\u2010A, Venezuela","institution_ids":["https://openalex.org/I191242182"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5113631603","display_name":"Humberto J. Sosc\u00fan M.","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4405256766","display_name":"Centro Nacional de Tecnolog\u00eda Qu\u00edmica","ror":"https://ror.org/04gwnkw13","country_code":"VE","type":"government","lineage":["https://openalex.org/I4405256766"]}],"countries":["VE"],"is_corresponding":false,"raw_author_name":"Humberto Sosc\u00fan","raw_affiliation_strings":["Centro Nacional de Tecnolog\u00eda Qu\u00edmica, Complejo Tecnol\u00f3gico Sim\u00f3n Rodr\u00edguez, Base A\u00e9rea La Carlota, Caracas, Venezuela"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centro Nacional de Tecnolog\u00eda Qu\u00edmica, Complejo Tecnol\u00f3gico Sim\u00f3n Rodr\u00edguez, Base A\u00e9rea La Carlota, Caracas, Venezuela","institution_ids":["https://openalex.org/I4405256766"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5032646307"],"corresponding_institution_ids":["https://openalex.org/I82002896"],"apc_list":null,"apc_paid":null,"fwci":0.135,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.4013074,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":94},"biblio":{"volume":"911","issue":"1-3","first_page":"81","last_page":"87"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.9940999746322632,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"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/T11025","display_name":"Nonlinear Optical Materials Research","score":0.9940999746322632,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"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":0.004999999888241291,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":9.999999747378752e-05,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/second-hyperpolarizability","display_name":"second hyperpolarizability","score":0.9929999709129333},{"id":"https://openalex.org/keywords/quadrupolar-molecules","display_name":"quadrupolar molecules","score":0.8529999852180481},{"id":"https://openalex.org/keywords/conformational-dependence","display_name":"conformational dependence","score":0.7720000147819519},{"id":"https://openalex.org/keywords/isomers","display_name":"isomers","score":0.5659999847412109},{"id":"https://openalex.org/keywords/extended-pi-systems","display_name":"extended \u03c0-systems","score":0.8730000257492065},{"id":"https://openalex.org/keywords/pm3-semi-empirical-method","display_name":"PM3","score":0.5379999876022339},{"id":"https://openalex.org/keywords/pm6","display_name":"PM6","score":0.9290000200271606},{"id":"https://openalex.org/keywords/semiempirical-methods","display_name":"semiempirical calculations","score":0.6859999895095825},{"id":"https://openalex.org/keywords/electron-correlation","display_name":"electron correlation","score":0.7149999737739563},{"id":"https://openalex.org/keywords/donor-acceptor-groups","display_name":"donor-acceptor groups","score":0.6909999847412109}],"concepts":[{"id":"https://openalex.org/C2780694488","wikidata":"https://www.wikidata.org/wiki/Q2477036","display_name":"Hyperpolarizability","level":4,"score":0.9782019853591919},{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.8469577431678772},{"id":"https://openalex.org/C95269574","wikidata":"https://www.wikidata.org/wiki/Q1108736","display_name":"Antibonding molecular orbital","level":4,"score":0.6992074847221375},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5823785662651062},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5795393586158752},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.46289482712745667},{"id":"https://openalex.org/C35052450","wikidata":"https://www.wikidata.org/wiki/Q2733663","display_name":"Electronic correlation","level":3,"score":0.4595654606819153},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.44177907705307007},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.41122955083847046},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.36952435970306396},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.32558777928352356},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.2975313365459442},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.1717788577079773},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.14034327864646912},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08078864216804504},{"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/j.theochem.2009.06.040","doi":"https://doi.org/10.1016/j.theochem.2009.06.040","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.theochem.2009.06.040","pdf_url":null,"source":{"id":"https://openalex.org/S207713678","display_name":"Journal of Molecular Structure THEOCHEM","issn_l":"0166-1280","issn":["0166-1280","1872-7999"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","poland-40"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Molecular Structure: THEOCHEM","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320320875","display_name":"Deutscher Akademischer Austauschdienst","ror":"https://ror.org/039djdh30"},{"id":"https://openalex.org/F4320323869","display_name":"Consejo de Desarrollo Cient\u00edfico y Human\u00edstico, Universidad Central de Venezuela","ror":"https://ror.org/05kacnm89"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":39,"referenced_works":["https://openalex.org/W1492720022","https://openalex.org/W1965941810","https://openalex.org/W1970299635","https://openalex.org/W1973241504","https://openalex.org/W1973352663","https://openalex.org/W1977635003","https://openalex.org/W1977928102","https://openalex.org/W1981129125","https://openalex.org/W1988636074","https://openalex.org/W1989001433","https://openalex.org/W1995207910","https://openalex.org/W2000632932","https://openalex.org/W2001753441","https://openalex.org/W2002393465","https://openalex.org/W2003327895","https://openalex.org/W2004879641","https://openalex.org/W2008340191","https://openalex.org/W2017651273","https://openalex.org/W2019419556","https://openalex.org/W2022950330","https://openalex.org/W2024955162","https://openalex.org/W2029137635","https://openalex.org/W2036359238","https://openalex.org/W2039051518","https://openalex.org/W2039423006","https://openalex.org/W2052993499","https://openalex.org/W2060247267","https://openalex.org/W2060608642","https://openalex.org/W2064841207","https://openalex.org/W2066190815","https://openalex.org/W2076029620","https://openalex.org/W2077280958","https://openalex.org/W2077765800","https://openalex.org/W2079643245","https://openalex.org/W2080018463","https://openalex.org/W2089016218","https://openalex.org/W2089619226","https://openalex.org/W2118311809","https://openalex.org/W2158143943"],"related_works":["https://openalex.org/W1495822975","https://openalex.org/W2087711287","https://openalex.org/W1986465334","https://openalex.org/W2074169715","https://openalex.org/W2149153047","https://openalex.org/W2011181831","https://openalex.org/W2052219841","https://openalex.org/W4254556070","https://openalex.org/W2014195837","https://openalex.org/W1991006492"],"abstract_inverted_index":null,"counts_by_year":[{"year":2017,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2016-06-24T00:00:00"}