{"id":"W1993370905","doi":"10.1063/1.2464085","title":"Phase diagram and adsorption-desorption kinetics of CO on Ru(0001) from first principles","year":2007,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":40,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Desorption; Isobar; Adsorption; Phase diagram; Thermodynamics; Density functional theory; Chemistry; Kinetics; Molecule; Kinetic energy; Diagram; Phase (matter); Physical chemistry; Computational chemistry; Atomic physics; Physics; Quantum mechanics","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002988737,0.0004396941,0.0006183297,0.0006547421,0.0005541825,0.0005361675,0.0007786107,0.0008482917,0.001357049],"category_scores_gemma":[0.0005219556,0.0004329428,0.0006915705,0.0003716658,0.0004861993,0.000903446,0.0001985296,0.0004698061,0.0002553156],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001078057,"about_ca_system_score_gemma":0.0006596498,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003090885,"about_ca_topic_score_gemma":0.001810675,"domain_scores_codex":[0.999866,0.00002335214,0.000004630785,0.00001386278,0.00007092849,0.00002124414],"domain_scores_gemma":[0.999827,0.0001019419,0.00001637589,0.0000142402,0.00003282963,0.000007758339],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001457429,0.0001683231,0.001537626,0.0002706157,0.00003946361,0.0001780141,0.000115786,0.825647,0.06988779,0.09382664,0.0008675857,0.007315513],"study_design_scores_gemma":[0.00001932449,0.00002371005,0.0003009702,0.000004066611,0.000004444221,0.00003382374,0.000005645651,0.9856409,0.006141211,0.007305556,0.0005126674,0.000007734268],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7489839,0.001883384,0.2209773,0.0009062666,0.00007446094,0.0001691922,0.0008950572,0.0006566959,0.02545372],"genre_scores_gemma":[0.9635711,0.0005903826,0.03069454,0.00007492398,0.0000130655,0.0001515884,0.0003782912,0.0001323113,0.004393772],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003090885,"threshold_uncertainty_score":0.007821858,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02017464194402894,"score_gpt":0.2865971300012815,"score_spread":0.2664224880572525,"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."}}