{"id":"W4234565022","doi":"10.1364/up.2014.09.wed.p3.36","title":"Ab Initio Solution of Structural Dynamics with Ultrafast Electron Diffraction and Charge Flipping","year":2014,"lang":"en","type":"article","venue":"19th International Conference on Ultrafast Phenomena","topic":"Organic and Molecular Conductors Research","field":"Materials Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"Ultrafast electron diffraction; Femtosecond; Electron diffraction; Ab initio; Ultrashort pulse; Diffraction; Charge (physics); Materials science; Ab initio quantum chemistry methods; Electron; Structure factor; Electron crystallography; Molecular physics; Chemical physics; Chemistry; Crystallography; Optics; Physics; Molecule; Laser; Quantum mechanics","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0003073007,0.0006269586,0.0005958705,0.0005020043,0.001015036,0.0004707786,0.001413288,0.0009324881,0.004724424],"category_scores_gemma":[0.0006273671,0.0007201236,0.0003759475,0.0007948846,0.0004979895,0.000790419,0.0003528457,0.001403469,0.0004940745],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001093724,"about_ca_system_score_gemma":0.001647644,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007536373,"about_ca_topic_score_gemma":0.008816683,"domain_scores_codex":[0.9998474,0.00001601778,0.000006091411,0.00001752441,0.0000873998,0.00002554374],"domain_scores_gemma":[0.9996352,0.0001365043,0.0000347689,0.0000718512,0.00009807566,0.00002354503],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002233401,0.0002943465,0.001874757,0.000690159,0.0001216981,0.0005682084,0.000408823,0.6973085,0.1688364,0.09112545,0.00446095,0.0340873],"study_design_scores_gemma":[0.00005564798,0.00003042641,0.0002768018,0.000006545567,0.000004375863,0.00004336168,0.00002843506,0.983654,0.01090938,0.003702624,0.001278608,0.00000991423],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4838407,0.0006254349,0.4855303,0.0004737294,0.0001737975,0.0002117323,0.00202559,0.001974635,0.02514411],"genre_scores_gemma":[0.7246148,0.0008581324,0.2655762,0.0001057242,0.00004144731,0.0004545526,0.001833908,0.0005333497,0.005981886],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.007536373,"threshold_uncertainty_score":0.01580471,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02095369816734028,"score_gpt":0.2712045424492357,"score_spread":0.2502508442818954,"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."}}