{"id":"W2334416965","doi":"10.1021/jp111485w","title":"Dynamical Properties of Hydrogen Sulphide Motion in its Clathrate Hydrate from Ab Initio and Classical Isobaric−Isothermal Molecular Dynamics","year":2011,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Methane Hydrates and Related Phenomena","field":"Environmental Science","cited_by":27,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Saskatchewan","funders":"Royal Irish Academy; Ireland Canada University Foundation","keywords":"Chemistry; Clathrate hydrate; Ab initio; Molecular dynamics; Molecular physics; Hydrate; Dipole; Crystallography; Coupling constant; Computational chemistry; Physics; Quantum mechanics","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":[0.0001537609,0.0003295967,0.0003323589,0.0002649927,0.0003392284,0.0003767154,0.0004726859,0.0003579231,0.0008922538],"category_scores_gemma":[0.0002851001,0.0002050143,0.000442862,0.0002177252,0.0004934688,0.0002946165,0.0002194172,0.0003805961,0.00009398587],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008603476,"about_ca_system_score_gemma":0.0006187346,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009447648,"about_ca_topic_score_gemma":0.005579298,"domain_scores_codex":[0.9999576,0.000005517138,0.000002299342,0.00000686725,0.00001932413,0.000008420617],"domain_scores_gemma":[0.9999204,0.00002625293,0.000009228416,0.000007951327,0.0000212781,0.00001487576],"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":[0.00043461,0.0001423113,0.01067948,0.0003397592,0.0001002856,0.000332141,0.0004180644,0.8468205,0.1242332,0.009601595,0.00040494,0.00649319],"study_design_scores_gemma":[0.00003134594,0.00006574074,0.003065564,0.000006799995,0.00001273611,0.00002461754,0.00002826137,0.9879459,0.008120096,0.0003892916,0.0002959774,0.00001363351],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9962464,0.00009559549,0.002079118,0.00003742081,0.000009102359,0.000009683166,0.0001654711,0.00003663273,0.001320472],"genre_scores_gemma":[0.9974578,0.0001232978,0.001802368,0.000008957133,0.00000430832,0.00002024839,0.0002966548,0.00001405484,0.0002722788],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009447648,"threshold_uncertainty_score":0.0187853,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01313050340503579,"score_gpt":0.1936625868925749,"score_spread":0.1805320834875391,"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."}}