{"id":"W2090166673","doi":"10.1063/1.3637035","title":"Multiple time scale molecular dynamics for fluids with orientational degrees of freedom. I. Microcanonical ensemble","year":2011,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":10,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"","keywords":"Microcanonical ensemble; Degrees of freedom (physics and chemistry); Statistical physics; Molecular dynamics; Limit (mathematics); Statistical ensemble; Canonical ensemble; Physics; Scale (ratio); Classical mechanics; Mathematics; Quantum mechanics; Monte Carlo method; Mathematical analysis; Statistics","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":[0.0001881191,0.0002699492,0.0003202097,0.0002101514,0.0002643936,0.000266529,0.0004856726,0.0003757754,0.0008227265],"category_scores_gemma":[0.0005743689,0.0001343156,0.0003729641,0.0001783721,0.00046909,0.0007171838,0.0004967147,0.000500561,0.0001421724],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004003602,"about_ca_system_score_gemma":0.0003700534,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001009599,"about_ca_topic_score_gemma":0.001448496,"domain_scores_codex":[0.9999191,0.00001812723,0.000004001728,0.00001335219,0.0000369788,0.000008406388],"domain_scores_gemma":[0.9998628,0.00004679108,0.00002315419,0.00002951639,0.00002102085,0.00001681768],"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":[0.00007028323,0.000120081,0.001550089,0.0001522118,0.00005529889,0.0001660479,0.0001527422,0.5283778,0.07935834,0.331691,0.0008071499,0.05749885],"study_design_scores_gemma":[0.000003405341,0.00001584594,0.0001194541,0.000002520894,0.000002385487,0.000020428,0.000003357711,0.9885295,0.002778176,0.007405487,0.001112679,0.000006835406],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1017938,0.0007197632,0.8937884,0.0003709951,0.0001184973,0.00004537531,0.00004078378,0.0002007706,0.002921632],"genre_scores_gemma":[0.6101615,0.0007186481,0.3863791,0.00008785402,0.00006862755,0.0001606703,0.00004909297,0.0001107041,0.002263716],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.001009599,"threshold_uncertainty_score":0.002904832,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01110062612655703,"score_gpt":0.2282922554413972,"score_spread":0.2171916293148402,"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."}}