{"id":"W3033343017","doi":"10.1021/acs.jpca.0c02496","title":"Temperature-Dependent Approach to Electronic Charge Transfer","year":2020,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Natural Sciences and Engineering Research Council of Canada; Consejo Nacional de Ciencia y Tecnología; Canada Research Chairs; Compute Canada; Canarie","keywords":"Charge (physics); Diatomic molecule; Chemistry; Triatomic molecule; Elementary charge; Stoichiometry; Thermodynamics; Reaction rate constant; Transfer (computing); Molecule; Kinetic energy; Atomic physics; Physics; Physical chemistry; Quantum mechanics; Electron; Kinetics","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":[0.0006992435,0.0007558365,0.001297875,0.0008355905,0.001289397,0.001325598,0.002764834,0.001696121,0.004640225],"category_scores_gemma":[0.001084704,0.0003823805,0.00121332,0.0005693139,0.001918937,0.002187898,0.001269445,0.001538133,0.0008985179],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001536792,"about_ca_system_score_gemma":0.001080809,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002387559,"about_ca_topic_score_gemma":0.001868255,"domain_scores_codex":[0.9996626,0.0001274408,0.000008506738,0.00004143393,0.00008998983,0.00007005281],"domain_scores_gemma":[0.9996086,0.0001216422,0.00003608887,0.00008622818,0.00008650955,0.00006094543],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00001986285,0.00004261517,0.0001567531,0.00003839583,0.00002043435,0.00008959949,0.00006716511,0.1938625,0.00215525,0.8005617,0.0008151671,0.002170461],"study_design_scores_gemma":[0.000006818094,0.00001939215,0.00007486794,0.000006077895,0.000004857964,0.00003271771,0.00001339573,0.8472065,0.0002699721,0.1512788,0.001070704,0.00001587863],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.151919,0.002819951,0.7615199,0.002966299,0.0007813609,0.0001794883,0.0003218688,0.0004202919,0.07907183],"genre_scores_gemma":[0.9053383,0.002091184,0.05229993,0.0005745037,0.00043984,0.0004589744,0.000180362,0.0002870472,0.03832984],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.004640225,"threshold_uncertainty_score":0.01552308,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009093368944690353,"score_gpt":0.2306043399457811,"score_spread":0.2215109710010908,"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."}}