{"id":"W2040954029","doi":"10.1063/1.1813435","title":"First-principles study of the rotational transitions of H2 physisorbed over benzene","year":2004,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Metal-Organic Frameworks: Synthesis and Applications","field":"Chemistry","cited_by":44,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Montréal; Regroupement Québécois sur les Matériaux de Pointe","funders":"","keywords":"Chemistry; Inelastic neutron scattering; Density functional theory; Hydrogen storage; Ab initio; Adsorption; Physical chemistry; Binding energy; Microporous material; Hydrogen; Ab initio quantum chemistry methods; Benzene; Metal-organic framework; Crystallography; Computational chemistry; Neutron scattering; Atomic physics; Molecule; Neutron; 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":[0.0006833522,0.0007419286,0.00164893,0.0005064817,0.001021954,0.001118086,0.0009991403,0.001139429,0.003523147],"category_scores_gemma":[0.0005788943,0.0004306907,0.0008737968,0.0006471441,0.0008497098,0.0008012907,0.0005099844,0.00105287,0.0002979718],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001147458,"about_ca_system_score_gemma":0.001145303,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01400156,"about_ca_topic_score_gemma":0.01693911,"domain_scores_codex":[0.9997216,0.00006642594,0.000005434849,0.00001850135,0.0001187588,0.00006928084],"domain_scores_gemma":[0.9997427,0.000148428,0.00001622909,0.00002545484,0.00004241517,0.00002477202],"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":[0.0003847213,0.0005514732,0.001824149,0.001144596,0.0001571652,0.0008147183,0.000333274,0.9000863,0.02918714,0.04935754,0.002369172,0.01378974],"study_design_scores_gemma":[0.00007794882,0.0001295039,0.0007810844,0.00001456529,0.00001333888,0.00002083441,0.0000632945,0.9936112,0.002313899,0.002114529,0.0008466499,0.0000132669],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9335606,0.002593805,0.03600218,0.0008431494,0.0001234661,0.0001756347,0.0007022789,0.0003476857,0.02565125],"genre_scores_gemma":[0.981188,0.00144326,0.01106263,0.000227233,0.00005194467,0.000144871,0.0003165323,0.0001003366,0.005465314],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01400156,"threshold_uncertainty_score":0.02784008,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02088228735285818,"score_gpt":0.2476293132840869,"score_spread":0.2267470259312287,"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."}}