{"id":"https://openalex.org/W2038264349","doi":"https://doi.org/10.1021/ct501122z","title":"Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model","display_name":"Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model","publication_year":2015,"publication_date":"2015-02-05","ids":{"openalex":"https://openalex.org/W2038264349","doi":"https://doi.org/10.1021/ct501122z","mag":"2038264349","pmid":"https://pubmed.ncbi.nlm.nih.gov/25821414","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/4357234"},"language":"en","primary_location":{"id":"doi:10.1021/ct501122z","doi":"https://doi.org/10.1021/ct501122z","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ct501122z","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/ct501122z","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5051203100","display_name":"Andrea Zen","orcid":"https://orcid.org/0000-0002-7648-4078","observed_orcids":["https://orcid.org/0000-0002-7648-4078"]},"institutions":[{"id":"https://openalex.org/I2801237587","display_name":"London Centre for Nanotechnology","ror":"https://ror.org/04ptp8872","country_code":"GB","type":"facility","lineage":["https://openalex.org/I2801237587"]},{"id":"https://openalex.org/I45129253","display_name":"University College London","ror":"https://ror.org/02jx3x895","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I45129253"]},{"id":"https://openalex.org/I861853513","display_name":"Sapienza University of Rome","ror":"https://ror.org/02be6w209","country_code":"IT","type":"education","lineage":["https://openalex.org/I861853513"]}],"countries":["GB","IT"],"is_corresponding":true,"raw_author_name":"Andrea Zen","raw_affiliation_strings":["Dipartimento\rdi Fisica, Sapienza-Universit\u00e0 di Roma, Piazzale Aldo Moro\r5, 00185 Rome, Italy","London\rCentre for Nanotechnology, University College London, London WC1E 6BT, United Kingdom","London#R#Centre for Nanotechnology, University College London, London WC1E 6BT, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento\rdi Fisica, Sapienza-Universit\u00e0 di Roma, Piazzale Aldo Moro\r5, 00185 Rome, Italy","institution_ids":["https://openalex.org/I861853513"]},{"raw_affiliation_string":"London\rCentre for Nanotechnology, University College London, London WC1E 6BT, United Kingdom","institution_ids":["https://openalex.org/I2801237587","https://openalex.org/I45129253"]},{"raw_affiliation_string":"London#R#Centre for Nanotechnology, University College London, London WC1E 6BT, United Kingdom","institution_ids":["https://openalex.org/I45129253"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037684430","display_name":"Emanuele Coccia","orcid":"https://orcid.org/0000-0003-3389-0989","observed_orcids":["https://orcid.org/0000-0003-3389-0989"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I26415053","display_name":"University of L'Aquila","ror":"https://ror.org/01j9p1r26","country_code":"IT","type":"education","lineage":["https://openalex.org/I26415053"]},{"id":"https://openalex.org/I39804081","display_name":"Sorbonne Universit\u00e9","ror":"https://ror.org/02en5vm52","country_code":"FR","type":"education","lineage":["https://openalex.org/I39804081"]},{"id":"https://openalex.org/I4210098902","display_name":"Laboratoire de Chimie Th\u00e9orique","ror":"https://ror.org/00tmb7y09","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I39804081","https://openalex.org/I4210098902","https://openalex.org/I4210128300"]},{"id":"https://openalex.org/I4405264447","display_name":"Universit\u00e9 Pierre-et-Marie-Curie","ror":"https://ror.org/01yvrd251","country_code":"FR","type":"education","lineage":["https://openalex.org/I39804081","https://openalex.org/I4405264447"]}],"countries":["FR","IT"],"is_corresponding":true,"raw_author_name":"Emanuele Coccia","raw_affiliation_strings":["Dipartimento\rdi Scienze Fisiche e Chimiche, Universit\u00e0 degli Studi dell\u2019Aquila, Via Vetoio 2, 67010 L\u2019Aquila, Italy","UPMC Univ Paris 06 & CNRS, UMR 7616, Laboratoire de Chimie Th\u00e9orique, Sorbonne Universit\u00e9s, F-75005 Paris, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento\rdi Scienze Fisiche e Chimiche, Universit\u00e0 degli Studi dell\u2019Aquila, Via Vetoio 2, 67010 L\u2019Aquila, Italy","institution_ids":["https://openalex.org/I26415053"]},{"raw_affiliation_string":"UPMC Univ Paris 06 & CNRS, UMR 7616, Laboratoire de Chimie Th\u00e9orique, Sorbonne Universit\u00e9s, F-75005 Paris, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I39804081","https://openalex.org/I4210098902","https://openalex.org/I4405264447"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061915100","display_name":"Samer Gozem","orcid":"https://orcid.org/0000-0002-6429-2853","observed_orcids":["https://orcid.org/0000-0002-6429-2853"]},"institutions":[{"id":"https://openalex.org/I157417397","display_name":"Bowling Green State University","ror":"https://ror.org/00ay7va13","country_code":"US","type":"education","lineage":["https://openalex.org/I157417397"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Samer Gozem","raw_affiliation_strings":["Department\rof Chemistry, Bowling Green State University, Bowling Green, Ohio 43403, United States","Department#R#of Chemistry, Bowling Green State University, Bowling Green, Ohio 43403, United States,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry, Bowling Green State University, Bowling Green, Ohio 43403, United States","institution_ids":["https://openalex.org/I157417397"]},{"raw_affiliation_string":"Department#R#of Chemistry, Bowling Green State University, Bowling Green, Ohio 43403, United States,","institution_ids":["https://openalex.org/I157417397"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061368894","display_name":"Massimo Olivucci","orcid":"https://orcid.org/0000-0002-8247-209X","observed_orcids":["https://orcid.org/0000-0002-8247-209X"]},"institutions":[{"id":"https://openalex.org/I102064193","display_name":"University of Siena","ror":"https://ror.org/01tevnk56","country_code":"IT","type":"education","lineage":["https://openalex.org/I102064193"]},{"id":"https://openalex.org/I157417397","display_name":"Bowling Green State University","ror":"https://ror.org/00ay7va13","country_code":"US","type":"education","lineage":["https://openalex.org/I157417397"]}],"countries":["IT","US"],"is_corresponding":true,"raw_author_name":"Massimo Olivucci","raw_affiliation_strings":["Department\rof Chemistry, Bowling Green State University, Bowling Green, Ohio 43403, United States","Dipartimento\rdi Chimica, Universit\u00e1 di Siena, via De Gasperi 2, I-53100 Siena, Italy","Department#R#of Chemistry, Bowling Green State University, Bowling Green, Ohio 43403, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry, Bowling Green State University, Bowling Green, Ohio 43403, United States","institution_ids":["https://openalex.org/I157417397"]},{"raw_affiliation_string":"Dipartimento\rdi Chimica, Universit\u00e1 di Siena, via De Gasperi 2, I-53100 Siena, Italy","institution_ids":["https://openalex.org/I102064193"]},{"raw_affiliation_string":"Department#R#of Chemistry, Bowling Green State University, Bowling Green, Ohio 43403, United States","institution_ids":["https://openalex.org/I157417397"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5081679633","display_name":"Leonardo Guidoni","orcid":"https://orcid.org/0000-0002-2497-9482","observed_orcids":["https://orcid.org/0000-0002-2497-9482"]},"institutions":[{"id":"https://openalex.org/I26415053","display_name":"University of L'Aquila","ror":"https://ror.org/01j9p1r26","country_code":"IT","type":"education","lineage":["https://openalex.org/I26415053"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Leonardo Guidoni","raw_affiliation_strings":["Dipartimento\rdi Scienze Fisiche e Chimiche, Universit\u00e0 degli Studi dell\u2019Aquila, Via Vetoio 2, 67010 L\u2019Aquila, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento\rdi Scienze Fisiche e Chimiche, Universit\u00e0 degli Studi dell\u2019Aquila, Via Vetoio 2, 67010 L\u2019Aquila, Italy","institution_ids":["https://openalex.org/I26415053"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5037684430","https://openalex.org/A5051203100","https://openalex.org/A5061368894","https://openalex.org/A5081679633"],"corresponding_institution_ids":["https://openalex.org/I102064193","https://openalex.org/I1294671590","https://openalex.org/I157417397","https://openalex.org/I26415053","https://openalex.org/I2801237587","https://openalex.org/I39804081","https://openalex.org/I4210098902","https://openalex.org/I4405264447","https://openalex.org/I45129253","https://openalex.org/I861853513"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":{"value":4500,"currency":"USD","value_usd":4500},"fwci":4.0029,"has_fulltext":true,"cited_by_count":50,"citation_normalized_percentile":{"value":0.94911904,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":99},"biblio":{"volume":"11","issue":"3","first_page":"992","last_page":"1005"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9014000296592712,"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":0.9014000296592712,"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/T12236","display_name":"Photoreceptor and optogenetics research","score":0.015399999916553497,"subfield":{"id":"https://openalex.org/subfields/2804","display_name":"Cellular and Molecular Neuroscience"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.015200000256299973,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/retinal-chromophore","display_name":"retinal chromophore","score":0.8820000290870667},{"id":"https://openalex.org/keywords/rhodopsin","display_name":"rhodopsin","score":0.7440000176429749},{"id":"https://openalex.org/keywords/cis-trans-isomerization","display_name":"cis-trans isomerization","score":0.9380000233650208},{"id":"https://openalex.org/keywords/charge-transfer","display_name":"charge transfer","score":0.699999988079071},{"id":"https://openalex.org/keywords/diradical-character","display_name":"diradical character","score":0.9660000205039978},{"id":"https://openalex.org/keywords/conical-intersections","display_name":"conical intersections","score":0.8199999928474426},{"id":"https://openalex.org/keywords/transition-state","display_name":"transition state","score":0.5839999914169312},{"id":"https://openalex.org/keywords/variational-monte-carlo","display_name":"variational Monte Carlo","score":0.8960000276565552},{"id":"https://openalex.org/keywords/bond-length-alternation","display_name":"bond alternation","score":0.8090000152587891},{"id":"https://openalex.org/keywords/excited-state-potential-energy-surface","display_name":"excited-state potential energy surface","score":0.5260000228881836}],"concepts":[{"id":"https://openalex.org/C16016025","wikidata":"https://www.wikidata.org/wiki/Q3861408","display_name":"Quantum Monte Carlo","level":3,"score":0.756862998008728},{"id":"https://openalex.org/C117633835","wikidata":"https://www.wikidata.org/wiki/Q5280165","display_name":"Diradical","level":4,"score":0.7425417304039001},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.626697301864624},{"id":"https://openalex.org/C47833936","wikidata":"https://www.wikidata.org/wiki/Q3660888","display_name":"Diffusion Monte Carlo","level":5,"score":0.540858268737793},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.5222243070602417},{"id":"https://openalex.org/C69523127","wikidata":"https://www.wikidata.org/wiki/Q4480008","display_name":"Ground state","level":2,"score":0.5205674767494202},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.49461933970451355},{"id":"https://openalex.org/C35052450","wikidata":"https://www.wikidata.org/wiki/Q2733663","display_name":"Electronic correlation","level":3,"score":0.4732014834880829},{"id":"https://openalex.org/C2779758233","wikidata":"https://www.wikidata.org/wiki/Q285895","display_name":"Geminal","level":2,"score":0.4590126574039459},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.41439077258110046},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.37742772698402405},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.3671218156814575},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.3533453941345215},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.32621777057647705},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.24534624814987183},{"id":"https://openalex.org/C13153151","wikidata":"https://www.wikidata.org/wiki/Q1639846","display_name":"Hybrid Monte Carlo","level":4,"score":0.1661817729473114},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.08944755792617798},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0},{"id":"https://openalex.org/C33062035","wikidata":"https://www.wikidata.org/wiki/Q3296863","display_name":"Singlet state","level":3,"score":0.0},{"id":"https://openalex.org/C111350023","wikidata":"https://www.wikidata.org/wiki/Q1191869","display_name":"Markov chain Monte Carlo","level":3,"score":0.0}],"mesh":[{"descriptor_ui":"D004058","descriptor_name":"Diffusion","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009010","descriptor_name":"Monte Carlo Method","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012172","descriptor_name":"Retinaldehyde","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D012243","descriptor_name":"Rhodopsin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012545","descriptor_name":"Schiff Bases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":8,"locations":[{"id":"doi:10.1021/ct501122z","doi":"https://doi.org/10.1021/ct501122z","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ct501122z","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},{"id":"pmh:oai:europepmc.org:3334832","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4357234","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":null,"raw_type":"Text"},{"id":"pmh:oai:pubmedcentral.nih.gov:4357234","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4357234","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"J Chem Theory Comput","raw_type":"Text"},{"id":"pmid:25821414","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25821414","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 chemical theory and computation","raw_type":"Journal Article"},{"id":"pmh:oai:arts.units.it:11368/2938011","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/11368/2938011","pdf_url":"https://arts.units.it/bitstream/11368/2938011/3/ct501122z.pdf","source":{"id":"https://openalex.org/S4306400480","display_name":"ArTS Archivio della ricerca di Trieste (University of Trieste https://www.units.it/)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I142444530","host_organization_name":"University of Trieste","host_organization_lineage":["https://openalex.org/I142444530"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:ricerca.univaq.it:11697/106494","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/11697/106494","pdf_url":"https://ricerca.univaq.it/bitstream/11697/106494/1/66_zen_jctc_15_reprint.pdf","source":{"id":"https://openalex.org/S7407055225","display_name":"Archivio Istituzionale della Ricerca - Universit\u00e0 degli Studi dell Aquila","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:eprints.ucl.ac.uk.OAI2:1466500","doi":null,"is_oa":false,"landing_page_url":"http://discovery.ucl.ac.uk/1466500/","pdf_url":null,"source":{"id":"https://openalex.org/S4306400024","display_name":"UCL Discovery (University College London)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I45129253","host_organization_name":"University College London","host_organization_lineage":["https://openalex.org/I45129253"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"JOURNAL OF CHEMICAL THEORY AND COMPUTATION , 11 (3) pp. 992-1005. (2015)","raw_type":"Article"},{"id":"pmh:oai:usiena-air.unisi.it:11365/977030","doi":null,"is_oa":false,"landing_page_url":"http://hdl.handle.net/11365/977030","pdf_url":null,"source":{"id":"https://openalex.org/S4377196319","display_name":"Use Siena air (University of Siena)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I102064193","host_organization_name":"University of Siena","host_organization_lineage":["https://openalex.org/I102064193"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1021/ct501122z","doi":"https://doi.org/10.1021/ct501122z","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ct501122z","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1238955890","display_name":"Electronic Structure of Chemical, Biochemical, and Biophysical Systems: Multiscale Approach with Electron Correlation","funder_award_id":"240624","funder_id":"https://openalex.org/F4320338352","funder_display_name":"FP7 Ideas: European Research Council"},{"id":"https://openalex.org/G1552147685","display_name":null,"funder_award_id":"240624","funder_id":"https://openalex.org/F4320334678","funder_display_name":"European Research Council"},{"id":"https://openalex.org/G2325242462","display_name":null,"funder_award_id":"EU-FP7","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G3528068658","display_name":null,"funder_award_id":"CHE-1152070","funder_id":"https://openalex.org/F4320337393","funder_display_name":"Division of Chemistry"},{"id":"https://openalex.org/G397872679","display_name":null,"funder_award_id":"240624","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G5656718718","display_name":"Deciphering light induced double bond isomerization in proteins","funder_award_id":"1152070","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G6539456565","display_name":null,"funder_award_id":"PIOF-GA-2012-332233","funder_id":"https://openalex.org/F4320332197","funder_display_name":"Directorate-General for Research and Innovation"},{"id":"https://openalex.org/G7172141481","display_name":"First principles study of photoinduced non-adiabatic dynamics in DNA repair by photolyases","funder_award_id":"332233","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320320338","display_name":"Human Frontier Science Program","ror":"https://ror.org/02ebx7v45"},{"id":"https://openalex.org/F4320321047","display_name":"Partnership for Advanced Computing in Europe AISBL","ror":"https://ror.org/038j4hz26"},{"id":"https://openalex.org/F4320323718","display_name":"Universit\u00e0 degli Studi dell'Aquila","ror":"https://ror.org/01j9p1r26"},{"id":"https://openalex.org/F4320332197","display_name":"Directorate-General for Research and Innovation","ror":"https://ror.org/01ef4as46"},{"id":"https://openalex.org/F4320334678","display_name":"European Research Council","ror":"https://ror.org/0472cxd90"},{"id":"https://openalex.org/F4320337393","display_name":"Division of Chemistry","ror":"https://ror.org/01ar8dr59"},{"id":"https://openalex.org/F4320338352","display_name":"FP7 Ideas: European Research Council","ror":"https://ror.org/0472cxd90"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2038264349.pdf","grobid_xml":"https://content.openalex.org/works/W2038264349.grobid-xml"},"referenced_works_count":68,"referenced_works":["https://openalex.org/W1494173160","https://openalex.org/W1580534721","https://openalex.org/W1762844997","https://openalex.org/W1857354467","https://openalex.org/W1939219207","https://openalex.org/W1949816382","https://openalex.org/W1953389886","https://openalex.org/W1966911996","https://openalex.org/W1967487408","https://openalex.org/W1972352738","https://openalex.org/W1973149904","https://openalex.org/W1975093043","https://openalex.org/W1975123852","https://openalex.org/W1977335201","https://openalex.org/W1980161966","https://openalex.org/W1988008172","https://openalex.org/W1995290139","https://openalex.org/W1995628370","https://openalex.org/W1996180160","https://openalex.org/W2001908215","https://openalex.org/W2003148879","https://openalex.org/W2003577796","https://openalex.org/W2012352020","https://openalex.org/W2014451325","https://openalex.org/W2014745838","https://openalex.org/W2017604544","https://openalex.org/W2018939430","https://openalex.org/W2020882808","https://openalex.org/W2022338979","https://openalex.org/W2022545014","https://openalex.org/W2023749726","https://openalex.org/W2026946788","https://openalex.org/W2029430790","https://openalex.org/W2029655120","https://openalex.org/W2042856845","https://openalex.org/W2050465210","https://openalex.org/W2052567914","https://openalex.org/W2053356586","https://openalex.org/W2054126026","https://openalex.org/W2057537784","https://openalex.org/W2059412749","https://openalex.org/W2060642405","https://openalex.org/W2061762703","https://openalex.org/W2062580461","https://openalex.org/W2066109680","https://openalex.org/W2066415671","https://openalex.org/W2070448469","https://openalex.org/W2072678073","https://openalex.org/W2072808339","https://openalex.org/W2083111105","https://openalex.org/W2085747439","https://openalex.org/W2087065629","https://openalex.org/W2096147566","https://openalex.org/W2105050546","https://openalex.org/W2106416908","https://openalex.org/W2115344965","https://openalex.org/W2115804731","https://openalex.org/W2145974620","https://openalex.org/W2148713163","https://openalex.org/W2151592826","https://openalex.org/W2160119905","https://openalex.org/W2167346794","https://openalex.org/W2313931474","https://openalex.org/W2319752482","https://openalex.org/W2329055274","https://openalex.org/W2964175235","https://openalex.org/W3103419480","https://openalex.org/W4210962488"],"related_works":["https://openalex.org/W2108968431","https://openalex.org/W7056067741","https://openalex.org/W2736807191","https://openalex.org/W2001908215","https://openalex.org/W1963822330","https://openalex.org/W2017604544","https://openalex.org/W4388500375","https://openalex.org/W2002755512","https://openalex.org/W6939751915","https://openalex.org/W1966911996"],"abstract_inverted_index":{"The":[0,220],"penta-2,4-dieniminium":[1],"cation":[2],"(PSB3)":[3],"displays":[4],"similar":[5],"ground":[6,63,169],"state":[7,11,64,170,195,212],"and":[8,82,93,103,129,148,265,278,284],"first":[9],"excited":[10],"potential":[12],"energy":[13,101,173],"features":[14],"as":[15],"those":[16],"of":[17,96,132,142,149,157,175,191,207,270,275,287],"the":[18,46,51,62,78,83,91,119,133,139,143,150,155,158,167,192,202,210,231,234,243,249,259,268,276],"retinal":[19],"protonated":[20],"Schiff":[21],"base":[22],"(RPSB)":[23],"chromophore":[24],"in":[25,54,116,189,255],"rhodopsin.":[26],"Recently,":[27],"PSB3":[28,97],"has":[29],"been":[30],"used":[31,115],"to":[32,48,56,89,106,138,154],"benchmark":[33],"several":[34],"electronic":[35,52,94,135],"structure":[36],"methods,":[37],"including":[38],"highly":[39,225],"correlated":[40],"multireference":[41],"wave":[42,180],"function":[43],"approaches,":[44,77],"highlighting":[45],"necessity":[47],"accurately":[49],"describe":[50],"correlation":[53,136,280],"order":[55],"obtain":[57],"reliable":[58],"properties":[59,95],"even":[60],"along":[61,98],"(thermal)":[65],"isomerization":[66,171,283],"paths.":[67],"In":[68],"this":[69],"work,":[70],"we":[71,198],"apply":[72],"two":[73,168,193,235],"quantum":[74,203],"Monte":[75,80,87,112,204],"Carlo":[76,81,113,205],"variational":[79],"lattice":[84],"regularized":[85],"diffusion":[86],"Carlo,":[88],"study":[90],"energetics":[92],"representative":[99],"minimum":[100,172],"paths":[102,174],"scans":[104],"related":[105],"its":[107],"thermal":[108],"cis\u2013trans":[109],"isomerization.":[110],"Quantum":[111],"is":[114,227,240],"combination":[117],"with":[118,213,258],"Jastrow":[120,159],"antisymmetrized":[121,144],"geminal":[122,145],"power":[123,146],"ansatz,":[124],"which":[125,223],"guarantees":[126],"an":[127,272],"accurate":[128,273],"balanced":[130],"description":[131,274],"static":[134,277],"thanks":[137],"multiconfigurational":[140],"nature":[141],"term,":[147],"dynamical":[151,279],"correlation,":[152],"due":[153],"presence":[156],"factor":[160],"explicitly":[161],"depending":[162],"on":[163],"electron\u2013electron":[164],"distances.":[165],"Along":[166],"PSB3,":[176],"CASSCF":[177,237],"calculations":[178],"yield":[179],"functions":[181],"having":[182,271],"either":[183],"charge":[184,214],"transfer":[185,215],"or":[186],"diradical":[187,244],"character":[188,216],"proximity":[190],"transition":[194,211,238,285],"configurations.":[196],"Here,":[197],"observe":[199],"that":[200],"at":[201],"level":[206],"theory,":[208],"only":[209,229],"can":[217],"be":[218],"located.":[219],"conical":[221],"intersection,":[222],"becomes":[224],"sloped,":[226],"observed":[228],"if":[230],"path":[232],"connecting":[233],"original":[236],"states":[239,286],"extended":[241],"beyond":[242],"one,":[245],"namely":[246],"by":[247,262],"increasing":[248],"bond-length-alternation":[250],"(BLA).":[251],"These":[252],"findings":[253],"are":[254],"good":[256],"agreement":[257],"results":[260],"obtained":[261],"MRCISD+Q":[263],"calculations,":[264],"they":[266],"demonstrate":[267],"importance":[269],"when":[281],"studying":[282],"conjugated":[288],"systems.":[289]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":6},{"year":2017,"cited_by_count":11},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":4}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}