{"id":"W2054865899","doi":"10.1063/1.1313788","title":"Analysis of solvation structure and thermodynamics of methane in water by reference interaction site model theory using an all-atom model","year":2000,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":14,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Solvation; Thermodynamics; Methane; Chemistry; Atom (system on chip); Density functional theory; Enthalpy; Physical chemistry; Molecule; Computational chemistry; Physics; Organic chemistry","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":[0.0001579999,0.0003547661,0.0003632822,0.0003428592,0.0003039881,0.0001373747,0.0005908028,0.0002956477,0.00119342],"category_scores_gemma":[0.0004274645,0.0001300911,0.000327643,0.0003064256,0.0003110864,0.0004401957,0.0002693535,0.0002229788,0.0001250756],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003278824,"about_ca_system_score_gemma":0.0003432524,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002234029,"about_ca_topic_score_gemma":0.001368406,"domain_scores_codex":[0.9999431,0.0000126214,0.000002142784,0.00000749048,0.0000236022,0.0000109604],"domain_scores_gemma":[0.9999093,0.00003842312,0.00001384248,0.00001079999,0.00001834471,0.000009271334],"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":[0.0002884157,0.00009352351,0.004262279,0.0002305313,0.00006136663,0.0006061771,0.0001782853,0.8028243,0.1529746,0.02993192,0.0008491987,0.007699427],"study_design_scores_gemma":[0.00001347754,0.00005025891,0.0009810389,0.000001949395,0.000004038157,0.00002345489,0.0000147759,0.9902588,0.006527706,0.00196469,0.0001494523,0.00001037226],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9760142,0.0002078384,0.02173582,0.00009293335,0.000006429877,0.00001427421,0.0001515009,0.00009987337,0.001677199],"genre_scores_gemma":[0.9964802,0.0001089677,0.002811792,0.000007217754,0.000004338426,0.00002732288,0.0001799755,0.00002049148,0.0003597536],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002234029,"threshold_uncertainty_score":0.004442096,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02170206202477136,"score_gpt":0.2909901234389115,"score_spread":0.2692880614141401,"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."}}