{"id":"W2025514178","doi":"10.1063/1.4799272","title":"A mixed quantum-classical Liouville study of the population dynamics in a model photo-induced condensed phase electron transfer reaction","year":2013,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":39,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto; University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; University of Alberta","keywords":"Quantum dynamics; Hamiltonian (control theory); Quantum; Physics; Quantum mechanics; Population; Surface hopping; Degrees of freedom (physics and chemistry); Electron transfer; Classical mechanics; Chemistry; Mathematics","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":[0.0005396298,0.0003119468,0.0005188902,0.0003464993,0.0005873828,0.0007228144,0.0008738372,0.001189726,0.001603724],"category_scores_gemma":[0.001422072,0.0002594851,0.000398962,0.0003486746,0.001224704,0.0008457288,0.0004783228,0.0007532405,0.0001056591],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001060397,"about_ca_system_score_gemma":0.001061744,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007508207,"about_ca_topic_score_gemma":0.003943964,"domain_scores_codex":[0.9998634,0.00004820933,0.000003307814,0.00001763016,0.00003325725,0.00003414478],"domain_scores_gemma":[0.9994584,0.0003372221,0.00005532132,0.00004029497,0.00005693438,0.00005190028],"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":[0.00005413583,0.0001178498,0.001558499,0.00004960176,0.00003159194,0.0002019775,0.0001708642,0.9499242,0.0089443,0.03674724,0.0001331883,0.002066474],"study_design_scores_gemma":[0.000006287618,0.00001192799,0.00008332478,8.309995e-7,0.00000136829,0.000004317491,0.000009699914,0.9984835,0.0004683615,0.0008820715,0.00004606716,0.000002318496],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9463695,0.00009056123,0.04763116,0.0003298564,0.00001711985,0.00004986022,0.00003900108,0.00006538737,0.005407452],"genre_scores_gemma":[0.9861547,0.00005140502,0.01167655,0.00005530206,0.000008823218,0.0000694131,0.00003340509,0.00002538947,0.00192497],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007508207,"threshold_uncertainty_score":0.01492906,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02211863391780489,"score_gpt":0.276825251531166,"score_spread":0.2547066176133612,"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."}}