{"id":"W2000151144","doi":"10.1021/jp034085c","title":"Finite Temperature Structure and Dynamics of Zinc Dialkyldithiophosphate Wear Inhibitors:  A Density Functional Theory and ab Initio Molecular Dynamics Study","year":2003,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Organometallic Compounds Synthesis and Characterization","field":"Chemistry","cited_by":49,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"","keywords":"Chemistry; Ab initio; Density functional theory; Monomer; Computational chemistry; Zinc; Molecule; Molecular dynamics; Thermal decomposition; Reactivity (psychology); Ab initio quantum chemistry methods; Alkoxy group; Alkyl; Organic chemistry; Polymer","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":[0.0002146156,0.0004483989,0.0006311553,0.0004787564,0.0006902263,0.0005618677,0.0007359865,0.0007063234,0.002285722],"category_scores_gemma":[0.0005036691,0.0003510221,0.0005632663,0.0003698672,0.0005549129,0.0005456911,0.0002644667,0.0006844006,0.0001594693],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001209984,"about_ca_system_score_gemma":0.001074506,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01445347,"about_ca_topic_score_gemma":0.008721648,"domain_scores_codex":[0.9999267,0.00001341804,0.000002602266,0.000009097286,0.00002688767,0.00002128719],"domain_scores_gemma":[0.9997445,0.0001248428,0.00003186926,0.00001638597,0.00005086821,0.00003163169],"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":[0.0001204638,0.0001541837,0.00344362,0.00008420651,0.00005647802,0.0002598242,0.000105618,0.9733916,0.01356523,0.005990815,0.0002982838,0.002529707],"study_design_scores_gemma":[0.00001518303,0.00003084745,0.0006017055,0.0000046561,0.000005958691,0.000007838724,0.00001783632,0.9976634,0.001201782,0.0003216503,0.000123171,0.000005873688],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9895895,0.0002402406,0.005397837,0.0001828183,0.00001618152,0.00002541044,0.0002164773,0.00006945804,0.004262038],"genre_scores_gemma":[0.9953952,0.0002005253,0.003117241,0.000037219,0.000006175031,0.00005010242,0.0002675976,0.00002612887,0.0008997629],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01445347,"threshold_uncertainty_score":0.02873868,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003610450067511394,"score_gpt":0.1893559159176718,"score_spread":0.1857454658501604,"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."}}