{"id":"W2016972984","doi":"10.1002/qua.21044","title":"Investigation of Herzberg–Teller Franck–Condon approaches and classical simulations to include effects due to vibronic coupling in circular dichroism spectra: The case of dimethyloxirane continued","year":2006,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":41,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"Natural Sciences and Engineering Research Council of Canada; Vrije Universiteit Amsterdam","keywords":"Vibronic coupling; Vibronic spectroscopy; Time-dependent density functional theory; Vibrational circular dichroism; Chemistry; Coupling (piping); Circular dichroism; Spectral line; Molecular physics; Spectroscopy; Density functional theory; Franck–Condon principle; Physics; Computational chemistry; Atomic physics; Molecule; Quantum mechanics; Materials science; Crystallography","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":[0.001515418,0.0005883951,0.0007760437,0.0005978847,0.0009880074,0.0008867511,0.00191271,0.001204646,0.002427223],"category_scores_gemma":[0.00249175,0.0002777967,0.000598011,0.0004547854,0.001176049,0.0007098151,0.0006100234,0.00101901,0.0001569771],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001346763,"about_ca_system_score_gemma":0.001443318,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0209492,"about_ca_topic_score_gemma":0.01542247,"domain_scores_codex":[0.9997488,0.0001075819,0.00000736256,0.00001620252,0.00005949816,0.00006061191],"domain_scores_gemma":[0.99822,0.001208678,0.0001023142,0.0001387314,0.000203612,0.0001265678],"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":[0.0001925252,0.0002171548,0.001461408,0.0001143718,0.00005180555,0.0002388585,0.0001782343,0.9481004,0.002615022,0.04218293,0.0008159297,0.003831375],"study_design_scores_gemma":[0.00001246666,0.00001450135,0.00009259155,0.000003911018,0.000002754213,0.000003005031,0.000009288585,0.9987714,0.0002554582,0.0007425108,0.00008871521,0.000003461836],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9289937,0.0003516586,0.04350683,0.0008168321,0.000121729,0.0001604352,0.0002786961,0.0002744033,0.02549565],"genre_scores_gemma":[0.9811621,0.0001386959,0.01633696,0.0001696231,0.00003004573,0.0001518307,0.0001242685,0.00005976892,0.001826734],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0209492,"threshold_uncertainty_score":0.04165447,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01552966828579517,"score_gpt":0.2622910109675922,"score_spread":0.2467613426817971,"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."}}