{"id":"W2539770648","doi":"10.1063/1.4974164","title":"The hydration structure of carbon monoxide by <i>ab initio</i> methods","year":2017,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Hemoglobin structure and function","field":"Biochemistry, Genetics and Molecular Biology","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"","keywords":"Solvation; Carbon monoxide; Solvation shell; Hydrogen bond; Thermal diffusivity; Hydrogen; Ab initio; Bond energy; Molecular dynamics; Ab initio quantum chemistry methods","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002351126,0.00008442865,0.0001234907,0.000003492798,0.0001115678,0.00002257956,0.000363506,0.00008648666,0.000001074547],"category_scores_gemma":[0.0001544505,0.00004513553,0.00008227875,0.00002147547,0.0001654566,0.00000743633,0.00006284934,0.0001822712,1.054505e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000008411226,"about_ca_system_score_gemma":0.000038369,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006580553,"about_ca_topic_score_gemma":5.017977e-7,"domain_scores_codex":[0.9994151,0.00007644548,0.0002195066,0.00005942459,0.0001348009,0.00009470403],"domain_scores_gemma":[0.9989354,0.00004961555,0.0004931513,0.0003484878,0.0001407133,0.00003260583],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001238497,0.000008180446,0.00007641407,0.000004032875,0.00004981794,1.034435e-7,0.000031122,0.00001553177,0.9891273,0.00003463183,0.002198181,0.008330773],"study_design_scores_gemma":[0.0002210687,0.00006948521,0.00006640303,0.000006388736,0.00004591965,0.00001434983,0.00002706627,0.00003041089,0.988785,0.007184079,0.003498275,0.00005159659],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9953023,0.0004167302,0.003137341,0.0002376258,0.0002111164,0.00004415838,0.00000788655,0.000001189038,0.0006416385],"genre_scores_gemma":[0.9984582,0.0001436767,0.0005924054,0.0001032755,0.0006631673,2.890447e-7,0.000007488557,0.000008777274,0.00002269656],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008279176,"threshold_uncertainty_score":0.1840573,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008841146635835599,"score_gpt":0.2857784637404204,"score_spread":0.2769373171045848,"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."}}