{"id":"W2328693284","doi":"10.1021/ct200356b","title":"Diabatization Schemes for Generating Charge-Localized Electron–Proton Vibronic States in Proton-Coupled Electron Transfer Systems","year":2011,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Photochemistry and Electron Transfer Studies","field":"Chemistry","cited_by":46,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Division of Chemistry; Natural Sciences and Engineering Research Council of Canada; National Science Foundation","keywords":"Diabatic; Atomic physics; Proton; Proton-coupled electron transfer; Chemistry; Reaction coordinate; Physics; Vibronic spectroscopy; Electron; Vibronic coupling; Adiabatic process; Quantum mechanics; Excited state; Computational chemistry","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001195379,0.0003779932,0.0005058075,0.000550085,0.0008768167,0.0006335899,0.001424171,0.0005863338,0.004378897],"category_scores_gemma":[0.001281796,0.000320804,0.0005401506,0.0004833856,0.0008217902,0.0008390249,0.0009854875,0.001285831,0.0005259747],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008158474,"about_ca_system_score_gemma":0.0008307291,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000692547,"about_ca_topic_score_gemma":0.001105424,"domain_scores_codex":[0.9997852,0.00007784634,0.0000122183,0.0000166926,0.00008243465,0.00002553789],"domain_scores_gemma":[0.999671,0.0001647567,0.00001888083,0.00008251536,0.00004115172,0.00002186102],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00005763524,0.0000640891,0.0002178014,0.0001082798,0.0000157116,0.00007866453,0.0001016636,0.1586127,0.00886893,0.809563,0.0006655568,0.02164605],"study_design_scores_gemma":[0.0000500821,0.00004188748,0.00007654296,0.00001254291,0.000005831599,0.00003062024,0.00001917156,0.8777689,0.003255851,0.1170524,0.001662091,0.0000240635],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.04646955,0.0001794426,0.9424909,0.0001424787,0.00006587474,0.0001804466,0.0001234743,0.0002463792,0.01010146],"genre_scores_gemma":[0.5838942,0.0003670476,0.4105895,0.0001342016,0.00003994637,0.0008061858,0.0002893273,0.0001704467,0.003709151],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.004378897,"threshold_uncertainty_score":0.01464885,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0135000192241129,"score_gpt":0.252681650687186,"score_spread":0.2391816314630731,"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."}}