{"id":"W2150935437","doi":"10.1139/cjc-2012-0532","title":"Density functional theory investigation of the effect of axial coordination and annelation on the absorption spectroscopy of nickel(II) and vanadyl porphyrins relevant to bitumen and crude oils","year":2013,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Petroleum Processing and Analysis","field":"Chemistry","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta; National Institute for Nanotechnology","funders":"Alberta Innovates - Technology Futures","keywords":"Chemistry; Density functional theory; Asphaltene; Nickel; Absorption spectroscopy; Polarizable continuum model; Vanadium; Excited state; Absorption band; Absorption (acoustics); Porphyrin; Spectroscopy; Physical chemistry; Analytical Chemistry (journal); Computational chemistry; Photochemistry; Solvation; Inorganic chemistry; Molecule; Organic chemistry; Atomic physics","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":true,"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":[0.0008665035,0.0007596978,0.001059971,0.0006116303,0.0009593346,0.0007270038,0.001247659,0.001176336,0.002941204],"category_scores_gemma":[0.0008415238,0.000379657,0.0008402983,0.0005925823,0.0007030657,0.0005214317,0.0006222788,0.00104372,0.0002291743],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001110724,"about_ca_system_score_gemma":0.001516983,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01309573,"about_ca_topic_score_gemma":0.01194503,"domain_scores_codex":[0.9997247,0.00009724543,0.00000665627,0.00001881938,0.00008273563,0.00006988239],"domain_scores_gemma":[0.9994084,0.0003562682,0.00003105132,0.00004272702,0.000116324,0.00004527425],"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":[0.0004003641,0.0003740196,0.002328159,0.0007260399,0.0001111812,0.0009821638,0.0001970733,0.9383169,0.01255136,0.03300091,0.002645917,0.008365914],"study_design_scores_gemma":[0.00003128146,0.00004510403,0.000524776,0.00001567058,0.00001210174,0.00002020787,0.0000500486,0.9969808,0.0008710029,0.00119019,0.0002490996,0.000009651256],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9415124,0.001496676,0.0275728,0.001167845,0.0001333101,0.0001141228,0.0007625333,0.0003317114,0.02690857],"genre_scores_gemma":[0.9865041,0.000633998,0.009822382,0.0001802922,0.00002534557,0.0001641774,0.0006498061,0.00006648387,0.001953353],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01309573,"threshold_uncertainty_score":0.026039,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005094305169324996,"score_gpt":0.1842360233259126,"score_spread":0.1791417181565876,"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."}}