{"id":"W2620696455","doi":"10.1139/cjc-2017-0176","title":"Quantum chemistry calculation of reaction pathways of carboxyl groups during coal self-heating","year":2017,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Coal Properties and Utilization","field":"Engineering","cited_by":25,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Chemistry; Endothermic process; Exothermic reaction; Radical; Enthalpy; Hydrogen atom abstraction; Hydrogen; Coal; Pyrolysis; Exothermic process; Activation energy; Arrhenius equation; Organic chemistry; Thermodynamics; Adsorption","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001101725,0.00009520012,0.00018744,0.00002732511,0.0001069767,0.00002605335,0.000169587,0.000109767,0.00003368601],"category_scores_gemma":[0.0001047081,0.0001015631,0.00007716679,0.00003288512,0.00003647027,0.0001602925,0.000009543133,0.0001771567,2.336721e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001841456,"about_ca_system_score_gemma":0.0002072257,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009076193,"about_ca_topic_score_gemma":0.0002146017,"domain_scores_codex":[0.9992674,0.000004222805,0.000383644,0.00006479793,0.0001283092,0.0001516193],"domain_scores_gemma":[0.9991114,0.000008842795,0.0003336878,0.0002043205,0.0001581415,0.0001836371],"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":[0.000009327383,0.000005396614,0.004818821,0.0007083801,0.00003874415,0.00001352173,0.0003523243,0.005317532,0.9883908,0.000003721485,0.00002793075,0.0003134682],"study_design_scores_gemma":[0.0003486698,0.00001018078,0.015768,0.0003190174,0.00002976923,0.00007962846,0.0002626309,0.01657609,0.9663088,0.00003666411,0.0001378771,0.0001226683],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9965476,0.0003065929,0.00009555102,0.00001481408,0.0001472498,0.00002589953,0.000009554419,0.00001057271,0.00284219],"genre_scores_gemma":[0.9996902,0.00002739983,0.00003748729,9.313491e-7,0.0001978701,5.373701e-7,0.000004977753,0.00001763228,0.00002295903],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02208203,"threshold_uncertainty_score":0.4141623,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01120038906680164,"score_gpt":0.1842615118210999,"score_spread":0.1730611227542982,"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."}}