{"id":"W4295885417","doi":"10.1039/d2cp02832h","title":"The influence of adsorption geometry on the reduction affinity of nitroaromatics on Au(111)","year":2022,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Nanomaterials for catalytic reactions","field":"Chemistry","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"H2020 European Research Council; Center for Nanoscience and Nanotechnology, Tel Aviv University; Azrieli Foundation; Ministry of Science, Technology and Space; Ministry of Energy, Israel; Clore Israel Foundation","keywords":"Adsorption; Reduction (mathematics); Chemistry; Geometry; Materials science; Nanotechnology; Computational chemistry; Chemical physics; Physical chemistry; Mathematics","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":[0.0000969312,0.0002645315,0.0001639586,0.00006543287,0.0001633038,0.0002278286,0.0003006863,0.000241957,0.002915257],"category_scores_gemma":[0.0003769191,0.000122054,0.00008989956,0.00008333742,0.0002252451,0.0002122196,0.0001781248,0.0002594772,0.0004791716],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001963159,"about_ca_system_score_gemma":0.00009066681,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009545525,"about_ca_topic_score_gemma":0.001878235,"domain_scores_codex":[0.9998975,0.0000156907,0.000004171538,0.00003074716,0.00002958883,0.00002238301],"domain_scores_gemma":[0.999879,0.00006603516,0.00001600509,0.00001144313,0.0000180529,0.000009498073],"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":[0.0001069345,0.00001410804,0.0002924333,0.00007448054,0.000006828336,0.00007829275,0.00003610299,0.0004186179,0.9964688,0.000294692,0.0001958563,0.002012938],"study_design_scores_gemma":[0.00000653014,0.0001335595,0.004779182,0.000005525687,0.00001587043,0.00011373,0.00007024848,0.003505013,0.9903471,0.0001426955,0.000869539,0.00001095578],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9922117,0.0004789178,0.001617187,0.000120837,0.00003026507,0.00001108831,0.0001628939,0.00005307978,0.005314006],"genre_scores_gemma":[0.9984193,0.000241436,0.0005438503,0.00003095192,0.000004063381,0.000008184853,0.00008782997,0.00001309246,0.0006514326],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002915257,"threshold_uncertainty_score":0.009752512,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01359323270150868,"score_gpt":0.235339142972168,"score_spread":0.2217459102706593,"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."}}