{"id":"W2313646531","doi":"10.1557/proc-801-bb6.11","title":"Ab initio study of the hindered rotation of H<sub>2</sub> over benzene","year":2003,"lang":"en","type":"article","venue":"MRS Proceedings","topic":"Quantum, superfluid, helium dynamics","field":"Physics and Astronomy","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université de Montréal","funders":"","keywords":"Density functional theory; Materials science; Adsorption; Ab initio; Binding energy; Inelastic neutron scattering; Physical chemistry; Hydrogen storage; Hydrogen; Computational chemistry; Benzene; Microporous material; Ab initio quantum chemistry methods; Chemical physics; Molecule; Neutron scattering; Atomic physics; Scattering; Chemistry; Organic chemistry; Physics","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001802481,0.000149741,0.0002167926,0.00006273212,0.00008519005,0.00002367684,0.0001829707,0.00004135784,0.00004232536],"category_scores_gemma":[0.00002722628,0.000123733,0.00008428516,0.0003332721,0.00004807979,0.0001952573,0.00005130424,0.0001519812,0.000004965777],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002787397,"about_ca_system_score_gemma":0.00005462556,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00009119631,"about_ca_topic_score_gemma":0.000006900005,"domain_scores_codex":[0.9989288,0.0000172189,0.0003593156,0.0002073757,0.0003021909,0.0001850321],"domain_scores_gemma":[0.9993374,0.00002718344,0.0002262235,0.0001421821,0.0002297278,0.00003727911],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"observational","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00002922673,0.0009929355,0.6475404,0.00007870141,0.0001329667,2.057893e-7,0.006262188,0.00006466688,0.2855453,0.05762966,0.0003997267,0.001324034],"study_design_scores_gemma":[0.003768808,0.0005405085,0.2188534,0.0001401111,0.0002287068,0.000001719822,0.01613251,0.002601993,0.7383179,0.0187331,0.0001754468,0.0005058058],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9957343,0.00001193667,0.00008088843,0.00002455438,0.0001062048,0.0004685723,0.0000142452,0.00001526612,0.003544041],"genre_scores_gemma":[0.9997752,0.000001500554,0.00006464085,0.0000212357,0.00004637769,0.00003591596,0.00000395833,0.00002607064,0.00002509576],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4527726,"threshold_uncertainty_score":0.5045687,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008725441156345558,"score_gpt":0.2200291597543359,"score_spread":0.2113037185979904,"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."}}