{"id":"W2320461009","doi":"10.1103/physrevb.79.115207","title":"Structural and electronic properties of poly(3-hexylthiophene)<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" display=\"inline\"><mml:mi>π</mml:mi></mml:math>-stacked crystals","year":2009,"lang":"en","type":"article","venue":"Physical Review B","topic":"Organic Electronics and Photovoltaics","field":"Engineering","cited_by":59,"is_retracted":false,"has_abstract":true,"ca_institutions":"Polytechnique Montréal; Regroupement Québécois sur les Matériaux de Pointe","funders":"Fonds Québécois de la Recherche sur la Nature et les Technologies","keywords":"Crystal (programming language); Materials science; Crystallography; Stacking; Crystal structure; Density functional theory; Physics; Band gap; Monomer; Molecular orbital; Electronic structure; Polymer; Condensed matter physics; Molecule; Quantum mechanics; Chemistry; Nuclear magnetic resonance; Computer science","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":[0.00007065875,0.0001142575,0.0001255404,0.0001333849,0.0001523301,0.0002274739,0.000173745,0.0001803582,0.001860672],"category_scores_gemma":[0.0001770631,0.0001012447,0.00009903178,0.0003034001,0.0001474842,0.0001321324,0.00007624507,0.0002033114,0.00015907],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000246941,"about_ca_system_score_gemma":0.0001931016,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00235921,"about_ca_topic_score_gemma":0.002875523,"domain_scores_codex":[0.9999458,0.000004905662,0.000001959793,0.00001123118,0.0000255287,0.00001067484],"domain_scores_gemma":[0.999912,0.00003159279,0.00001738359,0.000007458783,0.00002234132,0.000009210156],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002642477,0.0001274257,0.003729255,0.0003338642,0.00005582051,0.0003493415,0.0001277659,0.02045082,0.9545946,0.003186838,0.001473173,0.0153068],"study_design_scores_gemma":[0.00002978541,0.0008331674,0.02861859,0.00002882923,0.00006553819,0.0002861298,0.0002001645,0.1276448,0.838371,0.0006193635,0.003258832,0.00004373027],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9972506,0.0004200133,0.0004565608,0.00002954351,0.000008209415,0.000003056272,0.0003173429,0.00002052284,0.001494071],"genre_scores_gemma":[0.9975667,0.0003350742,0.0005847851,0.000006823979,0.000002894143,0.000006206795,0.0002594845,0.000007364603,0.001230665],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00235921,"threshold_uncertainty_score":0.006224573,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01200856407265648,"score_gpt":0.2320803497187947,"score_spread":0.2200717856461382,"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."}}