{"id":"W4200407169","doi":"10.1063/5.0076386","title":"Path integral simulations of confined parahydrogen molecules within clathrate hydrates: Merging low temperature dynamics with the zero-temperature limit","year":2021,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Methane Hydrates and Related Phenomena","field":"Environmental Science","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs","keywords":"Clathrate hydrate; Chemistry; Spin isomers of hydrogen; Molecule; Hydrogen; Molecular dynamics; Path integral formulation; Chemical physics; Hydrate; Dodecahedron; Thermodynamics; Molecular physics; Physics; Computational chemistry; Crystallography; Quantum mechanics","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0003863336,0.0003439885,0.000485187,0.0004324985,0.0005004668,0.0005405853,0.00113591,0.0007017991,0.00101026],"category_scores_gemma":[0.00139173,0.0002699418,0.0004904839,0.0004270139,0.001236367,0.000847779,0.0007099826,0.0007364032,0.00006633696],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008382401,"about_ca_system_score_gemma":0.0007356492,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009726238,"about_ca_topic_score_gemma":0.005615865,"domain_scores_codex":[0.9998871,0.00002498099,0.000004857393,0.00001127465,0.00003186561,0.00003989002],"domain_scores_gemma":[0.9996212,0.0002127643,0.00003621209,0.00003354306,0.00004029035,0.0000560403],"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":[0.0002274912,0.0001852769,0.004692859,0.00006064717,0.00003999724,0.0002010891,0.0002229912,0.9610831,0.007626385,0.02207791,0.0003422447,0.003239977],"study_design_scores_gemma":[0.00001736528,0.00001629823,0.0003325433,0.000002579052,0.000002668582,0.000004546108,0.00001496851,0.9977386,0.0006582515,0.001143605,0.00006471908,0.000003802961],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9879893,0.0001015369,0.008953335,0.0001591467,0.00001604349,0.00001911633,0.0000834054,0.00007601271,0.002602227],"genre_scores_gemma":[0.994139,0.000118039,0.005021326,0.00003920686,0.000006741132,0.00004197294,0.0001473044,0.00003937608,0.0004471701],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009726238,"threshold_uncertainty_score":0.0193392,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005398711245533175,"score_gpt":0.2025605569815266,"score_spread":0.1971618457359934,"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."}}