{"id":"W2998928272","doi":"10.1039/d0cp00351d","title":"Computational insight into the halogen bonded self-assembly of hexa-coordinated metalloporphyrins","year":2020,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Porphyrin and Phthalocyanine Chemistry","field":"Materials Science","cited_by":22,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Science and Engineering Research Board; Council of Scientific and Industrial Research, India; Department of Science and Technology, Ministry of Science and Technology, India","keywords":"Halogen; Porphyrin; Supramolecular chemistry; Halogen bond; HEXA; Chemistry; Intermolecular force; Ring (chemistry); Crystallography; Atom (system on chip); Self-assembly; Stereochemistry; Computational chemistry; Molecule; Photochemistry; Crystal structure; Organic chemistry","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":[0.0002567784,0.0004157987,0.0007953251,0.0003959391,0.0006351683,0.0007250054,0.0009806709,0.0008099724,0.004518999],"category_scores_gemma":[0.0005686694,0.0003386579,0.0003687872,0.0003737568,0.0003744156,0.0004526046,0.0004875291,0.0005366864,0.0001745931],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006578352,"about_ca_system_score_gemma":0.00123587,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008209324,"about_ca_topic_score_gemma":0.01155047,"domain_scores_codex":[0.9998999,0.00002483882,0.000003037046,0.00001154615,0.00002266359,0.00003810056],"domain_scores_gemma":[0.9997961,0.0001196568,0.00001713689,0.00001724093,0.00002388604,0.00002603146],"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":[0.000185901,0.0001416868,0.002180924,0.0001468892,0.00007884359,0.000347687,0.00004959447,0.9806876,0.005462529,0.006426477,0.0006920014,0.003599824],"study_design_scores_gemma":[0.00005863894,0.00006706025,0.0006939436,0.000004892512,0.00001535634,0.00001718775,0.00004384693,0.9973814,0.0007256359,0.0008130678,0.0001740491,0.000004814475],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9877678,0.0001369838,0.003842342,0.0001752097,0.00001502527,0.0000265588,0.0002972908,0.000125791,0.007612925],"genre_scores_gemma":[0.9947015,0.0001103004,0.003876065,0.00007152584,0.000006625163,0.00005340689,0.0003523492,0.0000415658,0.0007867328],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008209324,"threshold_uncertainty_score":0.01632309,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01518869064651555,"score_gpt":0.2405491874746459,"score_spread":0.2253604968281304,"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."}}