{"id":"W2786940712","doi":"10.1039/c7cp08174j","title":"Penetrating probability and cross section of the Li<sup>+</sup>–C<sub>60</sub> encapsulation process through an <i>ab initio</i> molecular dynamics investigation","year":2018,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Fullerene Chemistry and Applications","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"Hatch (Canada)","funders":"National Foundation for Science and Technology Development","keywords":"Encapsulation (networking); Ab initio; Molecular dynamics; Ab initio quantum chemistry methods; Materials science; Chemical physics; Chemistry; Computational chemistry; Molecule; Organic chemistry; Computer science","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":[0.000255615,0.0004413266,0.0003316692,0.0003574031,0.0005555287,0.0005357654,0.0004476385,0.0005162004,0.004746378],"category_scores_gemma":[0.0005077776,0.0004081591,0.0004697644,0.0004440911,0.0003977989,0.0004657362,0.000268772,0.0004430098,0.0003025289],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001027446,"about_ca_system_score_gemma":0.0004767144,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005855304,"about_ca_topic_score_gemma":0.003119145,"domain_scores_codex":[0.9999077,0.000008926232,0.000003504177,0.00002051809,0.00003315849,0.0000261763],"domain_scores_gemma":[0.9997174,0.0001409553,0.000051607,0.00001954213,0.00004503595,0.00002545893],"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":[0.0008564657,0.0002219725,0.01736523,0.0004065503,0.0001644281,0.001154982,0.0005638084,0.6795188,0.2584062,0.0313075,0.001092085,0.008942069],"study_design_scores_gemma":[0.00005808901,0.0001800194,0.01272292,0.0000263969,0.00007193964,0.00030859,0.0001334313,0.8886022,0.09501224,0.001895481,0.0009305762,0.00005817189],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9874395,0.0001990428,0.004983292,0.00009860644,0.000006756532,0.00001781695,0.0003410789,0.0001125581,0.006801554],"genre_scores_gemma":[0.9978853,0.0001190271,0.0008654955,0.0000197187,0.000001882543,0.00001581853,0.0002320843,0.00002792499,0.0008327002],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005855304,"threshold_uncertainty_score":0.0158782,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01589545231944144,"score_gpt":0.2602584742447729,"score_spread":0.2443630219253314,"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."}}