{"id":"https://openalex.org/W2004276754","doi":"https://doi.org/10.1039/c1cp20525k","title":"Multi-state multi-mode nuclear dynamics on three isomers of C6H4F+2 using parallelized TDDVR approach","display_name":"Multi-state multi-mode nuclear dynamics on three isomers of C6H4F+2 using parallelized TDDVR approach","publication_year":2011,"publication_date":"2011-01-01","ids":{"openalex":"https://openalex.org/W2004276754","doi":"https://doi.org/10.1039/c1cp20525k","mag":"2004276754","pmid":"https://pubmed.ncbi.nlm.nih.gov/21826347"},"language":"en","primary_location":{"id":"doi:10.1039/c1cp20525k","doi":"https://doi.org/10.1039/c1cp20525k","is_oa":false,"landing_page_url":"https://doi.org/10.1039/c1cp20525k","pdf_url":null,"source":{"id":"https://openalex.org/S181332294","display_name":"Physical Chemistry Chemical Physics","issn_l":"1463-9076","issn":["1463-9076","1463-9084"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-3","ki-jl-1","medline","norway-2","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Chemistry Chemical Physics","raw_type":"journal-article"},"volume":null,"type":"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/A5021049668","display_name":"Subhankar Sardar","orcid":"https://orcid.org/0000-0003-1546-0301","observed_orcids":["https://orcid.org/0000-0003-1546-0301"]},"institutions":[{"id":"https://openalex.org/I165998391","display_name":"Indian Association for the Cultivation of Science","ror":"https://ror.org/050p6gz73","country_code":"IN","type":"education","lineage":["https://openalex.org/I165998391"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Subhankar Sardar","raw_affiliation_strings":["Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Kolkata, 700 032, India","Department of Physical Chemistry, Indian Association for the Cultivation of Science,Kolkata,India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Kolkata, 700 032, India","institution_ids":["https://openalex.org/I165998391"]},{"raw_affiliation_string":"Department of Physical Chemistry, Indian Association for the Cultivation of Science,Kolkata,India","institution_ids":["https://openalex.org/I165998391"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005314404","display_name":"Panchanan Puzari","orcid":"https://orcid.org/0000-0002-8043-6677","observed_orcids":["https://orcid.org/0000-0002-8043-6677","https://orcid.org/0000-0003-3563-6757"]},"institutions":[{"id":"https://openalex.org/I126601174","display_name":"Tezpur University","ror":"https://ror.org/005x56091","country_code":"IN","type":"education","lineage":["https://openalex.org/I126601174"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Panchanan Puzari","raw_affiliation_strings":["Department of Chemical Sciences, Tezpur University, Tezpur 784 028, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Sciences, Tezpur University, Tezpur 784 028, India","institution_ids":["https://openalex.org/I126601174"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5010626819","display_name":"Satrajit Adhikari","orcid":"https://orcid.org/0000-0002-2462-4892","observed_orcids":["https://orcid.org/0000-0002-2462-4892"]},"institutions":[{"id":"https://openalex.org/I165998391","display_name":"Indian Association for the Cultivation of Science","ror":"https://ror.org/050p6gz73","country_code":"IN","type":"education","lineage":["https://openalex.org/I165998391"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Satrajit Adhikari","raw_affiliation_strings":["Department of Physical Chemistry, Indian Association for the Cultivation of Science, Kolkata, Jadavpur, India","Department of Physical Chemistry, Indian Association for the Cultivation of Science,Kolkata,India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physical Chemistry, Indian Association for the Cultivation of Science, Kolkata, Jadavpur, India","institution_ids":["https://openalex.org/I165998391"]},{"raw_affiliation_string":"Department of Physical Chemistry, Indian Association for the Cultivation of Science,Kolkata,India","institution_ids":["https://openalex.org/I165998391"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5010626819"],"corresponding_institution_ids":["https://openalex.org/I165998391"],"apc_list":null,"apc_paid":null,"fwci":0.5196,"has_fulltext":false,"cited_by_count":21,"citation_normalized_percentile":{"value":0.61691339,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"13","issue":"35","first_page":"15960","last_page":"15960"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.7768999934196472,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.7768999934196472,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.058400001376867294,"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.04839999973773956,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/nuclear-dynamics","display_name":"nuclear dynamics","score":0.5979999899864197},{"id":"https://openalex.org/keywords/conical-intersections","display_name":"conical intersections","score":0.8840000033378601},{"id":"https://openalex.org/keywords/franck-condon-region","display_name":"Franck-Condon region","score":0.9039999842643738},{"id":"https://openalex.org/keywords/photoelectron-spectra","display_name":"photoelectron spectra","score":0.5849999785423279},{"id":"https://openalex.org/keywords/mass-analyzed-threshold-ionization","display_name":"mass-analyzed threshold ionization","score":0.8389999866485596},{"id":"https://openalex.org/keywords/electronically-excited-states","display_name":"excited electronic states","score":0.6480000019073486}],"concepts":[{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.598651111125946},{"id":"https://openalex.org/C48103436","wikidata":"https://www.wikidata.org/wiki/Q599031","display_name":"State (computer science)","level":2,"score":0.5008664131164551},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4855170249938965},{"id":"https://openalex.org/C48677424","wikidata":"https://www.wikidata.org/wiki/Q6888088","display_name":"Mode (computer interface)","level":2,"score":0.4827798902988434},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4052809476852417},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3228816092014313},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3076459765434265},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.23439842462539673},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.17079833149909973},{"id":"https://openalex.org/C107457646","wikidata":"https://www.wikidata.org/wiki/Q207434","display_name":"Human\u2013computer interaction","level":1,"score":0.08286714553833008},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1039/c1cp20525k","doi":"https://doi.org/10.1039/c1cp20525k","is_oa":false,"landing_page_url":"https://doi.org/10.1039/c1cp20525k","pdf_url":null,"source":{"id":"https://openalex.org/S181332294","display_name":"Physical Chemistry Chemical Physics","issn_l":"1463-9076","issn":["1463-9076","1463-9084"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-3","ki-jl-1","medline","norway-2","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Chemistry Chemical Physics","raw_type":"journal-article"},{"id":"pmid:21826347","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21826347","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":"Physical chemistry chemical physics : PCCP","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320320719","display_name":"Department of Science and Technology, Ministry of Science and Technology, India","ror":"https://ror.org/0101xrq71"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":66,"referenced_works":["https://openalex.org/W1571658817","https://openalex.org/W1665099439","https://openalex.org/W1971088646","https://openalex.org/W1979517277","https://openalex.org/W1980746275","https://openalex.org/W1981537062","https://openalex.org/W1985769581","https://openalex.org/W1990088285","https://openalex.org/W1990127281","https://openalex.org/W1991156540","https://openalex.org/W1993386137","https://openalex.org/W1997070445","https://openalex.org/W1998299834","https://openalex.org/W1998982637","https://openalex.org/W2000764128","https://openalex.org/W2002972968","https://openalex.org/W2004603739","https://openalex.org/W2006119862","https://openalex.org/W2007274640","https://openalex.org/W2010466996","https://openalex.org/W2014112339","https://openalex.org/W2016535893","https://openalex.org/W2017564190","https://openalex.org/W2023809842","https://openalex.org/W2024287790","https://openalex.org/W2024524738","https://openalex.org/W2026313612","https://openalex.org/W2029321107","https://openalex.org/W2030786772","https://openalex.org/W2033198320","https://openalex.org/W2042376529","https://openalex.org/W2042411566","https://openalex.org/W2049824682","https://openalex.org/W2051050866","https://openalex.org/W2052932598","https://openalex.org/W2056189263","https://openalex.org/W2058861927","https://openalex.org/W2066256636","https://openalex.org/W2067973700","https://openalex.org/W2069306029","https://openalex.org/W2069560132","https://openalex.org/W2071465633","https://openalex.org/W2072354349","https://openalex.org/W2075973382","https://openalex.org/W2076219164","https://openalex.org/W2076997640","https://openalex.org/W2077668194","https://openalex.org/W2078327761","https://openalex.org/W2080422559","https://openalex.org/W2080752217","https://openalex.org/W2080904454","https://openalex.org/W2088623064","https://openalex.org/W2092067215","https://openalex.org/W2093090656","https://openalex.org/W2093462421","https://openalex.org/W2113825934","https://openalex.org/W2127013193","https://openalex.org/W2138029686","https://openalex.org/W2151752974","https://openalex.org/W2155500933","https://openalex.org/W2157831252","https://openalex.org/W2918044200","https://openalex.org/W2950856827","https://openalex.org/W3021309366","https://openalex.org/W3099978324","https://openalex.org/W4249676513"],"related_works":["https://openalex.org/W2004603739","https://openalex.org/W2077668194","https://openalex.org/W4400458113","https://openalex.org/W2151524557","https://openalex.org/W7151004699","https://openalex.org/W2334858697","https://openalex.org/W2118853062","https://openalex.org/W1993386137","https://openalex.org/W2735466002","https://openalex.org/W2215461820"],"abstract_inverted_index":{"We":[0],"have":[1],"performed":[2],"molecular":[3,167],"dynamics":[4,87],"on":[5],"the":[6,10,18,59,77,80,86,114,130,135],"three":[7],"isomers":[8],"of":[9,58,79,143],"difluorobenzene":[11],"radical":[12,61],"cation":[13,62],"(C(6)H(4)F(2)(+))":[14],"after":[15],"excitation":[16],"from":[17],"ground":[19],"state":[20,27],"to":[21,127,146,155],"a":[22,157,165],"specific":[23],"higher":[24],"electronically":[25],"excited":[26],"by":[28,104,117,138],"using":[29,105],"our":[30,106],"recently":[31],"implemented":[32],"parallelized":[33,131],"Time-Dependent":[34],"Discrete":[35],"Variable":[36],"Representation":[37],"(TDDVR)":[38],"methodology.":[39],"A":[40],"five-state":[41,51],"eleven-mode":[42],"realistic":[43],"model":[44],"Hamiltonian":[45],"for":[46,54,88,164],"o-C(6)H(4)F(2)(+)":[47],"and":[48,56,84,100,162],"two":[49],"separate":[50],"ten-mode":[52],"Hamiltonians":[53],"m-":[55],"p-isomer":[57],"same":[60],"are":[63,70],"considered,":[64],"where":[65],"those":[66],"five":[67],"electronic":[68],"states":[69],"interconnected":[71],"through":[72],"several":[73],"conical":[74],"intersections":[75],"in":[76],"vicinity":[78],"Franck-Condon":[81],"(FC)":[82],"region":[83],"thus":[85],"each":[89],"case":[90],"become":[91],"complex.":[92],"The":[93],"photoelectron,":[94],"mass":[95],"analyzed":[96],"threshold":[97],"ionization":[98],"spectra":[99],"population":[101],"profiles":[102],"obtained":[103,116],"TDDVR":[107,132],"approach":[108,153],"show":[109],"reasonably":[110],"good":[111,158],"agreement":[112],"with":[113],"results":[115],"multiconfiguration":[118],"time":[119,137],"dependent":[120],"Hartree":[121],"(MCTDH)":[122],"method.":[123],"It":[124],"is":[125],"worthwhile":[126],"mention":[128],"that":[129],"algorithm":[133],"reduces":[134],"computation":[136],"more":[139],"than":[140],"an":[141],"order":[142],"magnitude":[144],"compared":[145],"its":[147],"serial":[148],"analog":[149],"and,":[150],"therefore,":[151],"such":[152],"appears":[154],"be":[156],"compromise":[159],"between":[160],"accuracy":[161],"speed":[163],"large":[166],"system.":[168]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":3},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"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"}
