{"id":"W1964295077","doi":"10.1002/qua.24676","title":"Quantum Monte Carlo for activated reactions at solid surfaces: Time well spent on stretched bonds","year":2014,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":14,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"","keywords":"Dissociation (chemistry); Quantum Monte Carlo; Chemistry; Density functional theory; Ab initio; Molecule; Monte Carlo method; Computational chemistry; Bond length; Catalysis; Adsorption; Physical chemistry; Chemical physics; Molecular physics; Organic chemistry","routes":{"ca_aff":true,"ca_fund":false,"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":[0.002032459,0.0004945768,0.0009303148,0.0006487429,0.001314119,0.0009641139,0.001445317,0.001448666,0.005642679],"category_scores_gemma":[0.004684656,0.0005244861,0.0006252498,0.000910086,0.001438918,0.001261753,0.0007321855,0.001501636,0.0004676763],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001610725,"about_ca_system_score_gemma":0.001721831,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009519886,"about_ca_topic_score_gemma":0.01002246,"domain_scores_codex":[0.9995282,0.000226915,0.00001386743,0.00003700388,0.0001265514,0.00006754913],"domain_scores_gemma":[0.9968256,0.002364625,0.0001366817,0.0002469153,0.0002904732,0.000135785],"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":[0.0001240654,0.0000539618,0.0008306185,0.00009669518,0.00002359654,0.00008055857,0.00007242749,0.9470429,0.001242316,0.04555989,0.000506981,0.004365835],"study_design_scores_gemma":[0.00001449621,0.00001402143,0.0000763969,0.000007863636,0.000003770226,0.00000350995,0.000006449534,0.9944699,0.0002977973,0.004763362,0.0003379325,0.000004640023],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3915561,0.001753086,0.5686101,0.00143798,0.0003265715,0.0003422871,0.0006720886,0.0007862515,0.03451552],"genre_scores_gemma":[0.8790561,0.0007842513,0.1101759,0.0003147324,0.00008121615,0.0007040376,0.0006291937,0.000370553,0.007884008],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.009519886,"threshold_uncertainty_score":0.01892895,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01304878987550107,"score_gpt":0.2852285515374824,"score_spread":0.2721797616619814,"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."}}