{"id":"W2028886895","doi":"10.1007/s10562-011-0645-8","title":"Multi-Excitation Entropy, Entropy–Enthalpy Relations, and their Impact on Catalysis","year":2011,"lang":"en","type":"article","venue":"Catalysis Letters","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":24,"is_retracted":false,"has_abstract":false,"ca_institutions":"Polytechnique Montréal; Regroupement Québécois sur les Matériaux de Pointe","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Enthalpy; Thermodynamics; Catalysis; Entropy (arrow of time); Substituent; Physical chemistry; Activation energy; Excitation; Statistical physics; Computational chemistry; Quantum mechanics; Physics; Stereochemistry; 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00007815087,0.00026041,0.0002969098,0.00010226,0.0002089411,0.00003865462,0.0001257592,0.00003374726,0.0004676589],"category_scores_gemma":[0.00001270451,0.0001820609,0.0002634282,0.0002087899,0.0001144162,0.0001630027,0.00004853616,0.0001577899,0.0001161824],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007092428,"about_ca_system_score_gemma":0.00000871831,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005732477,"about_ca_topic_score_gemma":0.000005178271,"domain_scores_codex":[0.998978,0.00003831192,0.0002325294,0.0003522166,0.000112999,0.0002860008],"domain_scores_gemma":[0.9993621,0.00009293597,0.0001328897,0.0002804391,0.00002891507,0.0001026888],"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":[0.0001823856,0.0008958414,0.3721641,0.00001848625,0.003189689,0.000007019441,0.01103937,0.00008421254,0.5964232,0.005004261,0.0062827,0.004708764],"study_design_scores_gemma":[0.003052426,0.0002813773,0.351677,0.00007648655,0.001215527,0.000003335768,0.00482655,0.003281622,0.6288473,0.003549516,0.001604656,0.001584143],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9936569,0.0001172422,0.005135991,0.0004200349,0.00005292498,0.0001206288,0.00004995748,0.00003697381,0.0004092981],"genre_scores_gemma":[0.9987131,0.000008718205,0.0004915085,0.0001917725,0.0001217202,0.00003770877,0.0003555168,0.00001853881,0.00006141262],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03242414,"threshold_uncertainty_score":0.7424227,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01607220852968453,"score_gpt":0.2452983839513082,"score_spread":0.2292261754216237,"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."}}