{"id":"W3046335982","doi":"10.1021/acs.cgd.0c00877","title":"Rapid Access to Polychlorodiacetylene Single Crystals through H-Bond Templating and Computations on Helical PDA Oligomers","year":2020,"lang":"en","type":"article","venue":"Crystal Growth & Design","topic":"Polydiacetylene-based materials and applications","field":"Chemistry","cited_by":10,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Sherbrooke; Cégep de Sherbrooke","funders":"Fonds de recherche du Québec – Nature et technologies; Natural Sciences and Engineering Research Council of Canada","keywords":"Delocalized electron; Conjugated system; Polymerization; Single crystal; Crystallography; Chemistry; Materials science; Diffraction; Chemical physics; Polymer; Physics; Organic chemistry; Quantum mechanics","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":[0.0001912368,0.0003022328,0.0004535241,0.0003343914,0.0005149964,0.0004445337,0.0004865046,0.0004551748,0.006686483],"category_scores_gemma":[0.0004287301,0.0002349478,0.0002583806,0.0004121138,0.0002727385,0.000386939,0.0002492456,0.0005196064,0.0003867803],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005848784,"about_ca_system_score_gemma":0.0007164584,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00255587,"about_ca_topic_score_gemma":0.004437979,"domain_scores_codex":[0.9999323,0.00001139969,0.000002607336,0.000008192114,0.00002594761,0.00001945327],"domain_scores_gemma":[0.999828,0.00009206489,0.00001393759,0.00001814252,0.00003515276,0.00001269572],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0003460694,0.0002704781,0.002478566,0.0008325276,0.00006682754,0.0007123272,0.0002392816,0.862074,0.06908436,0.03530961,0.004213418,0.02437261],"study_design_scores_gemma":[0.0001252313,0.0001345068,0.0007773127,0.00002585236,0.00001232097,0.00003615343,0.0001061839,0.9775478,0.01448347,0.004612054,0.002123832,0.00001526651],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9633017,0.0003664489,0.01666899,0.0002005113,0.00003792095,0.00007118536,0.001096316,0.0002905517,0.01796646],"genre_scores_gemma":[0.9709892,0.000332003,0.02601353,0.00004802254,0.000014811,0.0001903962,0.001080098,0.0001517014,0.001180172],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006686483,"threshold_uncertainty_score":0.02236849,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.08031082487308454,"score_gpt":0.2849970695048844,"score_spread":0.2046862446317999,"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."}}