{"id":"W2749709760","doi":"10.1063/1.4986915","title":"Quantum mechanical free energy profiles with post-quantization restraints: Binding free energy of the water dimer over a broad range of temperatures","year":2017,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Quantum, superfluid, helium dynamics","field":"Physics and Astronomy","cited_by":39,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Foundation for Innovation","keywords":"Virial coefficient; Path integral formulation; Molecular dynamics; Umbrella sampling; Water dimer; Quantization (signal processing); Ground state; Statistical physics; Quantum; Dimer; Range (aeronautics); Chemistry; Physics; Thermodynamics; Materials science; Computational chemistry; Quantum mechanics; Computer science; Molecule; Algorithm; Nuclear magnetic resonance","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":[0.0007255999,0.0003656376,0.000523611,0.0008259243,0.0007620182,0.0007416783,0.001033165,0.0006917191,0.001485845],"category_scores_gemma":[0.00132346,0.0003225371,0.0003778996,0.0008460049,0.0008927079,0.001141832,0.0008231496,0.0008190466,0.0002306628],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009567559,"about_ca_system_score_gemma":0.0007065588,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00499159,"about_ca_topic_score_gemma":0.003164992,"domain_scores_codex":[0.9998035,0.00003551789,0.000007557668,0.00002640707,0.00007871524,0.0000484002],"domain_scores_gemma":[0.9996222,0.0001316997,0.00003661907,0.00006344241,0.0001000148,0.00004606041],"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":[0.0006147567,0.0004272524,0.009623801,0.0002423148,0.00006602418,0.0006214236,0.0006846562,0.7879516,0.1120228,0.06838181,0.001924709,0.01743896],"study_design_scores_gemma":[0.00002163559,0.00006298071,0.002852257,0.00001658377,0.00000740763,0.00004145264,0.0001055513,0.9734628,0.01545147,0.007430828,0.0005121543,0.00003487046],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9710267,0.0004026083,0.02231627,0.0002842076,0.00002254654,0.00002597946,0.0002692785,0.0001523372,0.005500064],"genre_scores_gemma":[0.9946035,0.0001341994,0.004139885,0.00002260339,0.000004137802,0.00002525764,0.0002671757,0.00004610045,0.0007571527],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00499159,"threshold_uncertainty_score":0.009925067,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00752364542697073,"score_gpt":0.220892424851507,"score_spread":0.2133687794245362,"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."}}