{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["He Z"],"funding":["Ministry of Science and Technology, Taiwan","the Ministry of Education, Taiwan","National Key R&amp;D Program of China","National Key R&D Program of China","National Natural Science Foundation of China"],"pagination":["E2230"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC7248955"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["25(9)"],"pubmed_abstract":["Multi-state <i>n</i>-electron valence state second order perturbation theory (MS-NEVPT2) was utilized to reveal the photorelaxation pathways of 4-(<i>N,N</i>-dimethylamino)-4'-nitrostilbene (DANS) upon S<sub>1</sub> excitation. Within the interwoven networks of five S<sub>1</sub>/S<sub>0</sub> and three T<sub>2</sub>/T<sub>1</sub> conical intersections (CIs), and three S<sub>1</sub>/T<sub>2</sub>, one S<sub>1</sub>/T<sub>1</sub> and one S<sub>0</sub>/T<sub>1</sub> intersystem crossings (ISCs), those competing nonadiabatic decay pathways play different roles in <i>trans</i>-to-<i>cis</i> and <i>cis</i>-to-<i>trans</i> processes, respectively. After being excited to the Franck-Condon (FC) region of the S<sub>1</sub> state, <i>trans</i>-S<sub>1</sub>-FC firstly encounters an ultrafast convers"],"journal":["Molecules (Basel, Switzerland)"],"pubmed_title":["Photorelaxation Pathways of 4-(<i>N</i>,<i>N</i>-Dimethylamino)-4'-nitrostilbene Upon S<sub>1</sub> Excitation Revealed by Conical Intersection and Intersystem Crossing Networks."],"pmcid":["PMC7248955"],"funding_grant_id":[".21603174, 21473134 and 21833001","2017YFB0203404","106-2113-M-009-016-MY3","SPROUT Project-Centre"],"pubmed_authors":["Yu L","Xue R","He Z","Lei Y","Zhu C"],"additional_accession":[]},"is_claimable":false,"name":"Photorelaxation Pathways of 4-(<i>N</i>,<i>N</i>-Dimethylamino)-4'-nitrostilbene Upon S<sub>1</sub> Excitation Revealed by Conical Intersection and Intersystem Crossing Networks.","description":"Multi-state <i>n</i>-electron valence state second order perturbation theory (MS-NEVPT2) was utilized to reveal the photorelaxation pathways of 4-(<i>N,N</i>-dimethylamino)-4'-nitrostilbene (DANS) upon S<sub>1</sub> excitation. Within the interwoven networks of five S<sub>1</sub>/S<sub>0</sub> and three T<sub>2</sub>/T<sub>1</sub> conical intersections (CIs), and three S<sub>1</sub>/T<sub>2</sub>, one S<sub>1</sub>/T<sub>1</sub> and one S<sub>0</sub>/T<sub>1</sub> intersystem crossings (ISCs), those competing nonadiabatic decay pathways play different roles in <i>trans</i>-to-<i>cis</i> and <i>cis</i>-to-<i>trans</i> processes, respectively. After being excited to the Franck-Condon (FC) region of the S<sub>1</sub> state, <i>trans</i>-S<sub>1</sub>-FC firstly encounters an ultrafast convers","dates":{"release":"2020-01-01T00:00:00Z","publication":"2020 May","modification":"2026-05-06T22:29:18.077Z","creation":"2020-06-14T07:06:10Z"},"accession":"S-EPMC7248955","cross_references":{"pubmed":["32397393"],"doi":["10.3390/molecules25092230"]}}