{"id":"W2520702570","doi":"10.1021/acscatal.6b01545","title":"Metadynamics-Biased ab Initio Molecular Dynamics Study of Heterogeneous CO<sub>2</sub> Reduction via Surface Frustrated Lewis Pairs","year":2016,"lang":"en","type":"article","venue":"ACS Catalysis","topic":"Organoboron and organosilicon chemistry","field":"Chemistry","cited_by":100,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of New Brunswick; University of Toronto","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Metadynamics; Chemistry; Catalysis; Frustrated Lewis pair; Water-gas shift reaction; Dissociation (chemistry); Adsorption; Ab initio; Hydrogen; Heterogeneous catalysis; Activation energy; Computational chemistry; Molecular dynamics; Physical chemistry; Chemical physics; Lewis acids and bases; 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":[0.0003089669,0.0005482796,0.0008094909,0.0004101635,0.0007407612,0.0005565733,0.0009039018,0.001216762,0.001939815],"category_scores_gemma":[0.0009695875,0.0004002376,0.0006112258,0.0003655357,0.001027681,0.0006845845,0.0004222399,0.0008141529,0.0001721743],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001127263,"about_ca_system_score_gemma":0.001085798,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0124518,"about_ca_topic_score_gemma":0.007543749,"domain_scores_codex":[0.9999071,0.00002969507,0.000002308306,0.000009295121,0.00002072149,0.00003084173],"domain_scores_gemma":[0.9995652,0.000235815,0.00003712402,0.00003630605,0.00007198779,0.0000535201],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001876794,0.0001342502,0.002152254,0.00005575787,0.00006161059,0.0002177,0.0001008834,0.9833449,0.004819509,0.006170474,0.0004783699,0.002276676],"study_design_scores_gemma":[0.00003306912,0.00002411982,0.0003460911,0.000002212488,0.000004049992,0.000004988435,0.00001654747,0.9987212,0.0003135961,0.0004388118,0.00009191738,0.000003344044],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9851722,0.0001287749,0.008135967,0.0003749169,0.0000312246,0.00003918018,0.0001841495,0.00009322618,0.00584037],"genre_scores_gemma":[0.9941661,0.00006844065,0.004442093,0.00008126118,0.00001080656,0.00007510601,0.0001529894,0.00002826669,0.0009748426],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0124518,"threshold_uncertainty_score":0.02475864,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009058823995624443,"score_gpt":0.225034675325494,"score_spread":0.2159758513298696,"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."}}