{"id":"https://openalex.org/W2000899826","doi":"https://doi.org/10.1016/j.chemphys.2012.08.014","title":"Vibronic coupling effects on the structure and spectroscopy of neutral and charged TiO2 clusters","display_name":"Vibronic coupling effects on the structure and spectroscopy of neutral and charged TiO2 clusters","publication_year":2012,"publication_date":"2012-08-24","ids":{"openalex":"https://openalex.org/W2000899826","doi":"https://doi.org/10.1016/j.chemphys.2012.08.014","mag":"2000899826"},"language":"en","primary_location":{"id":"doi:10.1016/j.chemphys.2012.08.014","doi":"https://doi.org/10.1016/j.chemphys.2012.08.014","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.chemphys.2012.08.014","pdf_url":null,"source":{"id":"https://openalex.org/S190037396","display_name":"Chemical Physics","issn_l":"0301-0104","issn":["0301-0104","1873-4421"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","ki-jl-1","norway-1","poland-70","russia-white-list-2"],"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":"Chemical Physics","raw_type":"journal-article"},"volume":null,"type":"article","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":null,"display_name":"Daniel J. Taylor","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I32062511","display_name":"Heriot-Watt University","ror":"https://ror.org/04mghma93","country_code":"GB","type":"education","lineage":["https://openalex.org/I32062511"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Daniel J. Taylor","raw_affiliation_strings":["Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh, Scotland EH14 4AS, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh, Scotland EH14 4AS, UK","institution_ids":["https://openalex.org/I32062511"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5048465219","display_name":"Martin J. Paterson","orcid":"https://orcid.org/0000-0002-0012-974X","observed_orcids":["https://orcid.org/0000-0002-0012-974X"]},"institutions":[{"id":"https://openalex.org/I32062511","display_name":"Heriot-Watt University","ror":"https://ror.org/04mghma93","country_code":"GB","type":"education","lineage":["https://openalex.org/I32062511"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Martin J. Paterson","raw_affiliation_strings":["Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh, Scotland EH14 4AS, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh, Scotland EH14 4AS, UK","institution_ids":["https://openalex.org/I32062511"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5048465219"],"corresponding_institution_ids":["https://openalex.org/I32062511"],"apc_list":{"value":3690,"currency":"USD","value_usd":3690},"apc_paid":null,"fwci":1.1585,"has_fulltext":false,"cited_by_count":18,"citation_normalized_percentile":{"value":0.75672497,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"408","issue":null,"first_page":"1","last_page":"10"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9384999871253967,"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":0.9384999871253967,"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/T10024","display_name":"TiO2 Photocatalysis and Solar Cells","score":0.04280000180006027,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.01119999960064888,"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/tio2-nanoclusters","display_name":"TiO2 nanoclusters","score":0.9160000085830688},{"id":"https://openalex.org/keywords/vibronic-coupling","display_name":"vibronic coupling","score":0.8769999742507935},{"id":"https://openalex.org/keywords/pseudo-jahn-teller-effect","display_name":"pseudo-Jahn-Teller effect","score":0.9879999756813049},{"id":"https://openalex.org/keywords/radical-cations","display_name":"radical cations","score":0.8529999852180481},{"id":"https://openalex.org/keywords/radical-anions","display_name":"radical anions","score":0.9990000128746033},{"id":"https://openalex.org/keywords/closed-shell-clusters","display_name":"closed-shell clusters","score":0.7429999709129333},{"id":"https://openalex.org/keywords/cluster-geometry","display_name":"cluster geometry","score":0.8450000286102295},{"id":"https://openalex.org/keywords/excited-state-spectroscopy","display_name":"excited-state spectroscopy","score":0.7039999961853027},{"id":"https://openalex.org/keywords/casscf","display_name":"CASSCF","score":0.7200000286102295},{"id":"https://openalex.org/keywords/td-dft","display_name":"TD-DFT","score":0.8019999861717224},{"id":"https://openalex.org/keywords/eom-ccsd","display_name":"EOM-CCSD","score":0.8610000014305115},{"id":"https://openalex.org/keywords/symmetry-breaking","display_name":"symmetry breaking","score":0.675000011920929}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8201067447662354},{"id":"https://openalex.org/C160172526","wikidata":"https://www.wikidata.org/wiki/Q2607202","display_name":"Vibronic coupling","level":3,"score":0.6756296157836914},{"id":"https://openalex.org/C83981384","wikidata":"https://www.wikidata.org/wiki/Q601802","display_name":"Jahn\u2013Teller effect","level":3,"score":0.6547882556915283},{"id":"https://openalex.org/C2778402822","wikidata":"https://www.wikidata.org/wiki/Q22302226","display_name":"Nanoclusters","level":2,"score":0.6292865872383118},{"id":"https://openalex.org/C2779886137","wikidata":"https://www.wikidata.org/wiki/Q21030012","display_name":"Symmetry (geometry)","level":2,"score":0.5513220429420471},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5509126782417297},{"id":"https://openalex.org/C96444392","wikidata":"https://www.wikidata.org/wiki/Q1993452","display_name":"Radical ion","level":3,"score":0.49915051460266113},{"id":"https://openalex.org/C131584629","wikidata":"https://www.wikidata.org/wiki/Q4308705","display_name":"Coupling (piping)","level":2,"score":0.47170209884643555},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.44332221150398254},{"id":"https://openalex.org/C37649677","wikidata":"https://www.wikidata.org/wiki/Q53859","display_name":"Open shell","level":2,"score":0.4335165023803711},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.43236130475997925},{"id":"https://openalex.org/C32891209","wikidata":"https://www.wikidata.org/wiki/Q483666","display_name":"Spectroscopy","level":2,"score":0.4299783706665039},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3736729025840759},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3482634425163269},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.22314968705177307},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.1987454891204834},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.15387120842933655},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C78519656","wikidata":"https://www.wikidata.org/wiki/Q101333","display_name":"Mechanical engineering","level":1,"score":0.0},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.chemphys.2012.08.014","doi":"https://doi.org/10.1016/j.chemphys.2012.08.014","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.chemphys.2012.08.014","pdf_url":null,"source":{"id":"https://openalex.org/S190037396","display_name":"Chemical Physics","issn_l":"0301-0104","issn":["0301-0104","1873-4421"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","ki-jl-1","norway-1","poland-70","russia-white-list-2"],"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":"Chemical Physics","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"id":"https://metadata.un.org/sdg/15","score":0.5799999833106995,"display_name":"Life on land"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":54,"referenced_works":["https://openalex.org/W110612784","https://openalex.org/W1564272291","https://openalex.org/W1601059769","https://openalex.org/W1606338267","https://openalex.org/W1622494187","https://openalex.org/W1668408337","https://openalex.org/W1972550187","https://openalex.org/W1982184625","https://openalex.org/W1986312153","https://openalex.org/W1987310440","https://openalex.org/W1988158161","https://openalex.org/W1991444350","https://openalex.org/W2001829135","https://openalex.org/W2003190003","https://openalex.org/W2004753634","https://openalex.org/W2014414684","https://openalex.org/W2015480185","https://openalex.org/W2016534293","https://openalex.org/W2018105345","https://openalex.org/W2018998026","https://openalex.org/W2028565025","https://openalex.org/W2028996134","https://openalex.org/W2029162512","https://openalex.org/W2031878800","https://openalex.org/W2035479485","https://openalex.org/W2039166749","https://openalex.org/W2042137668","https://openalex.org/W2042492216","https://openalex.org/W2042919400","https://openalex.org/W2046103081","https://openalex.org/W2049808339","https://openalex.org/W2052099987","https://openalex.org/W2064766490","https://openalex.org/W2065841989","https://openalex.org/W2069006374","https://openalex.org/W2073432808","https://openalex.org/W2077795346","https://openalex.org/W2083050286","https://openalex.org/W2085872799","https://openalex.org/W2086616273","https://openalex.org/W2087481693","https://openalex.org/W2091633783","https://openalex.org/W2094725096","https://openalex.org/W2094798605","https://openalex.org/W2097574296","https://openalex.org/W2098124721","https://openalex.org/W2103484849","https://openalex.org/W2103795348","https://openalex.org/W2137527519","https://openalex.org/W2146406469","https://openalex.org/W2147490356","https://openalex.org/W2150697053","https://openalex.org/W2168851294","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W1668408337","https://openalex.org/W2049808339","https://openalex.org/W2042137668","https://openalex.org/W2322008004","https://openalex.org/W2633743630","https://openalex.org/W2153510348","https://openalex.org/W2046943251","https://openalex.org/W2077795346","https://openalex.org/W3142136161","https://openalex.org/W2323842526"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":1}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2016-06-24T00:00:00"}