{"id":"W1997403853","doi":"10.1063/1.1857477","title":"A first principles calculations and experimental study of the ground- and excited-state properties of ladder oligo(p-aniline)s","year":2005,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Photochemistry and Electron Transfer Studies","field":"Chemistry","cited_by":31,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université Laval; Regroupement Québécois sur les Matériaux de Pointe; Université de Montréal","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Density functional theory; Time-dependent density functional theory; Chemistry; Trimer; Carbazole; Excited state; Molecular orbital; Computational chemistry; Singlet state; Ground state; Oscillator strength; Aniline; Molecular physics; Molecule; Dimer; Atomic physics; Photochemistry; Spectral line; Physics","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":[0.0002294006,0.0002988771,0.0004337014,0.0001934292,0.0003804659,0.0003392266,0.0005573199,0.000483928,0.003846492],"category_scores_gemma":[0.0003062556,0.000208101,0.0002701485,0.0002843547,0.0003736022,0.0003348961,0.0001988495,0.0004100859,0.0002182333],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000745231,"about_ca_system_score_gemma":0.000316048,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001876705,"about_ca_topic_score_gemma":0.002510316,"domain_scores_codex":[0.9999133,0.00001568018,0.000002245179,0.00001292935,0.00003585479,0.00001986039],"domain_scores_gemma":[0.999779,0.0001241247,0.00002599983,0.00002474385,0.00003157937,0.00001449476],"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":[0.0005589499,0.0004899541,0.003267752,0.0008375128,0.0001137665,0.0005720231,0.000262858,0.6508638,0.2961394,0.02078092,0.001243419,0.02486948],"study_design_scores_gemma":[0.00006571697,0.0005365868,0.003516536,0.00001763444,0.000025585,0.00006290055,0.00008640582,0.9288524,0.06404561,0.001795526,0.0009747396,0.00002036972],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9862453,0.0002161648,0.006581715,0.00005754,0.000009413953,0.00001759015,0.0001868285,0.00009150567,0.006593938],"genre_scores_gemma":[0.9951953,0.0001023696,0.00364183,0.00001617124,0.000002017398,0.00002521609,0.0001392708,0.00001766745,0.0008601618],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003846492,"threshold_uncertainty_score":0.01286781,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02591784476085817,"score_gpt":0.2443961739360078,"score_spread":0.2184783291751496,"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."}}