{"id":"W2155789264","doi":"10.1002/cjce.20678","title":"Exploring photochemistry of 2‐(phenylazo)pyridine dye by using TDDFT/DFT methods","year":2011,"lang":"en","type":"article","venue":"The Canadian Journal of Chemical Engineering","topic":"Photochemistry and Electron Transfer Studies","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"National Electronics and Computer Technology Center; National Nanotechnology Center; Naresuan University","keywords":"Time-dependent density functional theory; Density functional theory; Conical intersection; Excited state; Pyridine; Photochemistry; Chemistry; Isomerization; Fluorescence; Ground state; Computational chemistry; Chemical physics; Atomic physics; Physics; Quantum mechanics; Organic chemistry","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":true,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001639541,0.0003237746,0.000399987,0.0003575759,0.0003636764,0.0003075067,0.0007928669,0.0005955373,0.004075716],"category_scores_gemma":[0.000341119,0.0001778609,0.0004264611,0.0003266055,0.0002786886,0.0003815577,0.0001915591,0.0004696787,0.0003120227],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001104021,"about_ca_system_score_gemma":0.0006182819,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008192267,"about_ca_topic_score_gemma":0.006112251,"domain_scores_codex":[0.9999155,0.00001420155,0.000002276731,0.000008599803,0.00003919109,0.00002018333],"domain_scores_gemma":[0.9999081,0.00004884524,0.000006808392,0.000009476634,0.00002191863,0.000004834683],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001888278,0.0002057366,0.002331414,0.0009922807,0.00008536859,0.0008342679,0.0002486324,0.7336271,0.171286,0.05111898,0.002145649,0.0369358],"study_design_scores_gemma":[0.00001774026,0.00002996373,0.0006760663,0.000009302128,0.0000067053,0.0000418798,0.00002302778,0.9824469,0.0136274,0.002492777,0.0006177103,0.00001045209],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8087338,0.001654035,0.1558534,0.0005777345,0.00008511792,0.0001063415,0.001317696,0.000669777,0.03100219],"genre_scores_gemma":[0.9751016,0.0004997333,0.02223209,0.00004329781,0.000006636104,0.0001030429,0.0003210535,0.00005007534,0.001642516],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008192267,"threshold_uncertainty_score":0.01628917,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.07606268051913224,"score_gpt":0.2498420864188665,"score_spread":0.1737794058997343,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}