{"id":"W2980594848","doi":"10.1002/cphc.201900899","title":"Theoretical Investigation of Cyano‐Chalcogen Dimers and Their Importance in Molecular Recognition","year":2019,"lang":"en","type":"article","venue":"ChemPhysChem","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":17,"is_retracted":false,"has_abstract":true,"ca_institutions":"Trinity College","funders":"Irish Centre for High-End Computing","keywords":"Chalcogen; Chemistry; Molecular recognition; Computational chemistry; Nanotechnology; Materials science; Crystallography; Organic chemistry; Molecule","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":[0.0004240531,0.0005045843,0.0009960177,0.0009120344,0.0008531273,0.0007676928,0.001196116,0.001134968,0.006602686],"category_scores_gemma":[0.0006378408,0.0003504521,0.0005514769,0.0006316626,0.001057013,0.0006527907,0.0007731977,0.000675859,0.0004326276],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009001233,"about_ca_system_score_gemma":0.0009347136,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00328963,"about_ca_topic_score_gemma":0.002453495,"domain_scores_codex":[0.9997367,0.00007132771,0.000006043833,0.00002124014,0.00009893876,0.00006574151],"domain_scores_gemma":[0.9996865,0.0001505038,0.00002924355,0.00005061518,0.00004933467,0.00003389546],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0002052007,0.0001663359,0.001470742,0.0004649182,0.00009058953,0.0005848208,0.0001828086,0.8551764,0.01287566,0.1202388,0.001278423,0.007265402],"study_design_scores_gemma":[0.0000241382,0.00003334377,0.0004982499,0.00001423684,0.00001147757,0.00003461613,0.00005021371,0.9889559,0.001319498,0.008559091,0.0004901659,0.000009084983],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.882303,0.00143255,0.06088413,0.0008920398,0.0001433488,0.000111417,0.0004350244,0.0001925411,0.05360586],"genre_scores_gemma":[0.9921775,0.0003836256,0.004246255,0.00008693448,0.00002165192,0.0001162507,0.0001300732,0.00004051107,0.002797071],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006602686,"threshold_uncertainty_score":0.02208817,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007971966100661785,"score_gpt":0.2133222936908405,"score_spread":0.2053503275901787,"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."}}