{"id":"W2019459785","doi":"10.1196/annals.1292.014","title":"TranSIESTA: A Spice for Molecular Electronics","year":2003,"lang":"en","type":"article","venue":"Annals of the New York Academy of Sciences","topic":"Molecular Junctions and Nanostructures","field":"Engineering","cited_by":246,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Molecular electronics; Nanostructure; Electrode; Ring (chemistry); Molecular dynamics; Molecule; Nanoscopic scale; Spice; Density functional theory; Electrochemistry; Electronics; Conductance; Scattering; Ab initio; Materials science; Molecular wire; Chemical physics; Ab initio quantum chemistry methods; Chemistry; Nanotechnology; Computational chemistry; Physics; Electronic engineering; Condensed matter physics; Physical chemistry; Quantum mechanics","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":[0.0002713913,0.0005286303,0.0004049898,0.0003608973,0.0004633748,0.000458598,0.001276077,0.0006172368,0.01224121],"category_scores_gemma":[0.000629785,0.0002344535,0.0004690496,0.0003262812,0.0003817888,0.0007550134,0.000610939,0.001099676,0.002106729],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002529288,"about_ca_system_score_gemma":0.0003627189,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004854588,"about_ca_topic_score_gemma":0.0006398308,"domain_scores_codex":[0.9998863,0.00001923156,0.000003858496,0.00001303238,0.00006709877,0.00001056362],"domain_scores_gemma":[0.9998748,0.00004173905,0.00000673166,0.00003346724,0.00003270557,0.00001055502],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0004258252,0.0001569107,0.001468788,0.0009850563,0.0002501264,0.001315283,0.0004916593,0.2212042,0.1480939,0.2837013,0.04830542,0.2936015],"study_design_scores_gemma":[0.00005576447,0.00008890162,0.000220639,0.00004034723,0.00003023157,0.0003668041,0.00002648791,0.8737957,0.03296279,0.02539507,0.06697908,0.00003824377],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.01143804,0.0003092567,0.9696633,0.0001997679,0.0001391176,0.00006681324,0.0005831185,0.007127449,0.01047295],"genre_scores_gemma":[0.3204883,0.001021485,0.6439674,0.0003265239,0.0000984966,0.0005777222,0.001117845,0.004684609,0.02771768],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.01224121,"threshold_uncertainty_score":0.04095095,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03370021582335905,"score_gpt":0.2822210071974964,"score_spread":0.2485207913741374,"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."}}