{"id":"W4310707596","doi":"10.1038/s41467-022-35193-6","title":"Small molecule binding to surface-supported single-site transition-metal reaction centres","year":2022,"lang":"en","type":"article","venue":"Nature Communications","topic":"Surface Chemistry and Catalysis","field":"Engineering","cited_by":14,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University; University of British Columbia","funders":"Stewart Blusson Quantum Matter Institute, University of British Columbia; Natural Sciences and Engineering Research Council of Canada; American Chemical Society Petroleum Research Fund; Canada First Research Excellence Fund; Canada Research Chairs; Government of Canada; Vetenskapsrådet; Compute Canada","keywords":"Catalysis; Active site; Chemical physics; Density functional theory; Scanning tunneling microscope; Transition metal; Reactivity (psychology); Substrate (aquarium); Molecule; Heterogeneous catalysis; Materials science; Metal; Nanotechnology; Chemistry; Homogeneous; Spectroscopy; Computational chemistry; Physics; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001237516,0.0001884247,0.000248971,0.0001333117,0.0001273942,0.0003032086,0.0005650742,0.0003088986,0.001624517],"category_scores_gemma":[0.000287021,0.0001275587,0.0001461832,0.00007977991,0.0002525127,0.0001916879,0.0002426855,0.0003681919,0.0003068533],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000304534,"about_ca_system_score_gemma":0.00009749779,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004886828,"about_ca_topic_score_gemma":0.0006364377,"domain_scores_codex":[0.9998649,0.00001661506,0.00000430525,0.00003407024,0.00004719168,0.00003291932],"domain_scores_gemma":[0.999858,0.00006779179,0.00002580928,0.00001800576,0.00001573473,0.00001458618],"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":[0.0001061773,0.00003624985,0.0002137036,0.00008573064,0.00001421007,0.00006831674,0.00003174655,0.0009395295,0.9962454,0.0003450872,0.00009047701,0.00182325],"study_design_scores_gemma":[0.00001677038,0.0001967381,0.0004986887,0.000003466008,0.000005890686,0.0000345099,0.00002118338,0.006886992,0.9917384,0.00005290642,0.0005392961,0.000005157448],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9970247,0.0002185704,0.001814416,0.00002849941,0.00001221965,0.00001091076,0.00003236772,0.00005040878,0.0008079114],"genre_scores_gemma":[0.9985805,0.00007541066,0.0009192929,0.000007870412,0.000002852794,0.000005125533,0.00003619006,0.000008140413,0.0003645661],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001624517,"threshold_uncertainty_score":0.005434573,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01827751009480925,"score_gpt":0.2298020262959638,"score_spread":0.2115245162011546,"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."}}