{"id":"W2569621423","doi":"10.1139/cjp-2016-0684","title":"Theoretical investigation on vibrational spectroscopic and nonlinear optical activity of 1-(4-chloro phenyl)-3-(4-dimethylamino phenyl) prop-2-en-1-one","year":2017,"lang":"en","type":"article","venue":"Canadian Journal of Physics","topic":"Nonlinear Optical Materials Research","field":"Materials Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Natural bond orbital; Physics; Ring (chemistry); Density functional theory; HOMO/LUMO; Band gap; Atom (system on chip); Nonlinear optical; Molecular orbital; Infrared; Acceptor; Crystal (programming language); Crystallography; Molecular physics; Physical chemistry; Nonlinear system; Molecule; Condensed matter physics; Quantum mechanics; Chemistry","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0002251113,0.0002620067,0.0004020969,0.0004901589,0.0004268537,0.000291202,0.0005930917,0.0005352219,0.002961892],"category_scores_gemma":[0.000312721,0.0001587271,0.0004224283,0.0003203826,0.0004407976,0.0003765788,0.0002100927,0.0002706017,0.0002047432],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004265538,"about_ca_system_score_gemma":0.0005055614,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002415603,"about_ca_topic_score_gemma":0.002773425,"domain_scores_codex":[0.9999155,0.00001665632,0.000001839033,0.000008753776,0.00003075346,0.00002658543],"domain_scores_gemma":[0.9998581,0.00008850194,0.00001358708,0.00000976409,0.00002084126,0.000009096429],"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":[0.0001778171,0.0002265522,0.003776325,0.001095276,0.00005683496,0.001027517,0.00018539,0.7976592,0.05024221,0.1270291,0.001401789,0.01712192],"study_design_scores_gemma":[0.00001276538,0.00005925418,0.001480969,0.0000173494,0.00001272387,0.00006720552,0.00005411567,0.9899569,0.002619918,0.005023064,0.0006852386,0.00001034224],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8984055,0.002480318,0.04143255,0.0006847109,0.00006735589,0.00006686334,0.0004934321,0.00008443424,0.05628483],"genre_scores_gemma":[0.9926004,0.0006612855,0.004191216,0.00003574891,0.00001267338,0.00005987307,0.0001419613,0.00001341406,0.002283521],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002961892,"threshold_uncertainty_score":0.009908557,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03392187902485089,"score_gpt":0.2871507297034415,"score_spread":0.2532288506785906,"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."}}