{"id":"W4414688971","doi":"10.1039/d5sc03764f","title":"Elucidating the reaction kernel and probing the effect of anharmonicity in the ring-closing reaction of fulgide single crystals","year":2025,"lang":"en","type":"article","venue":"Chemical Science","topic":"Photochromic and Fluorescence Chemistry","field":"Materials Science","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Regina; University of Toronto","funders":"National Key Research and Development Program of China; Max-Planck-Gesellschaft; Natural Sciences and Engineering Research Council of Canada; Compute Canada; National Natural Science Foundation of China; Natural Science Foundation of Beijing Municipality","keywords":"Anharmonicity; Molecular vibration; Ultrafast laser spectroscopy; Spectroscopy; Chemical reaction; Curse of dimensionality; Lattice (music); Molecular dynamics; Ultrashort pulse; Amplitude","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001652875,0.0001467967,0.0001394187,0.00008948687,0.0001910841,0.0002083246,0.0002829066,0.0001972634,0.001898548],"category_scores_gemma":[0.0003117574,0.0001032422,0.0001107811,0.0000707064,0.0003892293,0.0003928012,0.0001825928,0.0004505247,0.0001312816],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002644465,"about_ca_system_score_gemma":0.0002391878,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000772278,"about_ca_topic_score_gemma":0.001387791,"domain_scores_codex":[0.9999489,0.000004801671,0.000001784385,0.000016761,0.00001605409,0.00001170443],"domain_scores_gemma":[0.9998661,0.00006662284,0.00002886399,0.00001797,0.000008255977,0.00001214049],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001015937,0.0000383646,0.0006973108,0.00004773414,0.000005674938,0.0000524558,0.0001124898,0.001760622,0.9887793,0.004029097,0.00008792841,0.00428739],"study_design_scores_gemma":[0.00002291939,0.0001596021,0.004209802,0.00000668749,0.00001020105,0.00006632807,0.0001204589,0.06299876,0.9303023,0.001141747,0.000940154,0.00002105443],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9904492,0.00008229188,0.008080372,0.00005572525,0.00000949389,0.000009157024,0.00003856105,0.00003813914,0.001237027],"genre_scores_gemma":[0.9973373,0.00006457311,0.002189575,0.000007299301,0.00000243487,0.000009832799,0.00002359792,0.00001538542,0.0003500321],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001898548,"threshold_uncertainty_score":0.006351292,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01126778594809705,"score_gpt":0.2594435477258801,"score_spread":0.248175761777783,"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."}}