{"id":"W3208925812","doi":"10.33774/chemrxiv-2021-lw8sm","title":"Illuminating mechanochemical reactions by combining real-time fluorescence emission monitoring and periodic time-dependent density-functional calculations","year":2021,"lang":"en","type":"preprint","venue":"","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Engineering and Physical Sciences Research Council; Natural Sciences and Engineering Research Council of Canada; Western Canada Research Grid; Compute Canada","keywords":"Density functional theory; Raman spectroscopy; Fluorescence; Time-dependent density functional theory; Mechanochemistry; Excited state; Supramolecular chemistry; Spectroscopy; Materials science; Spectrometer; Chemistry; Analytical Chemistry (journal); Molecule; Nanotechnology; Computational chemistry; Atomic physics; Optics; Physics; Organic chemistry","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":[0.0003026457,0.0005038045,0.0002865059,0.0001814889,0.0001704276,0.0003033908,0.0007395466,0.000372382,0.001829064],"category_scores_gemma":[0.0004574051,0.0001865836,0.000188441,0.0001881363,0.0004792881,0.00045731,0.0003457171,0.0006781485,0.0002025062],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003330977,"about_ca_system_score_gemma":0.0002836247,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006383765,"about_ca_topic_score_gemma":0.0008427479,"domain_scores_codex":[0.9998785,0.000021187,0.000004294167,0.00002286077,0.00006047646,0.00001264065],"domain_scores_gemma":[0.9998326,0.00008743069,0.0000235959,0.00003128824,0.00001534366,0.000009627043],"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":[0.0003527989,0.0003958762,0.001113502,0.0007981277,0.0001130849,0.0003661631,0.0001952406,0.2748884,0.5686666,0.06896905,0.002663834,0.08147741],"study_design_scores_gemma":[0.00003116038,0.00007902549,0.0001895859,0.000006523254,0.000005739757,0.00003208538,0.00001339849,0.9220102,0.07307068,0.003633705,0.0009107197,0.00001711036],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6184508,0.0006362136,0.3653198,0.0008611114,0.0001528941,0.00009533566,0.0003485993,0.001683996,0.01245137],"genre_scores_gemma":[0.9018127,0.0003429186,0.09684597,0.00007593733,0.00001606333,0.00009910558,0.0001123016,0.0001050572,0.0005900307],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001829064,"threshold_uncertainty_score":0.006118834,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01097408654263892,"score_gpt":0.2449486267852441,"score_spread":0.2339745402426052,"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."}}