{"id":"W2123936899","doi":"10.1002/qua.22161","title":"Numerical orbital Fourier space approach to polymer band‐structure calculations","year":2009,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Atomic orbital; Gaussian; Fourier transform; Molecular orbital; Space (punctuation); Symmetry (geometry); Quantum mechanics; Slater-type orbital; Electronic band structure; Physics; Molecular physics; Computational chemistry; Chemistry; Linear combination of atomic orbitals; Mathematics; Molecule; Geometry; 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":[0.0009978014,0.0003417908,0.0007261722,0.0009812915,0.0009427799,0.001084174,0.001877574,0.001147337,0.00778505],"category_scores_gemma":[0.002864436,0.0003620062,0.0005015353,0.001033078,0.0008505807,0.0008580368,0.0007421449,0.001300695,0.0009753092],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001022536,"about_ca_system_score_gemma":0.001588313,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005985795,"about_ca_topic_score_gemma":0.004237424,"domain_scores_codex":[0.9996611,0.0001049032,0.00001018724,0.00001228008,0.0001707126,0.00004079705],"domain_scores_gemma":[0.9987524,0.0006392897,0.00005538583,0.0001716502,0.0003179038,0.00006346185],"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":[0.0000774159,0.0001261297,0.0004205465,0.00008499782,0.00003313344,0.0001182891,0.0001028939,0.8589493,0.002253884,0.1128886,0.00109961,0.02384515],"study_design_scores_gemma":[0.000009702129,0.000005469155,0.00003621203,0.000003715691,0.000001777908,0.000005150743,0.000006413774,0.9944888,0.0002292759,0.004801114,0.0004094986,0.000002861041],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1107534,0.0003195063,0.8452207,0.0005765952,0.0001504075,0.0001828982,0.0002448684,0.001085836,0.04146583],"genre_scores_gemma":[0.6514925,0.0003191929,0.334439,0.0002004689,0.00008824397,0.0007122653,0.0002725617,0.0004589768,0.01201684],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.00778505,"threshold_uncertainty_score":0.02604359,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0081793693187214,"score_gpt":0.2692747894417937,"score_spread":0.2610954201230723,"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."}}