{"id":"W2091420368","doi":"10.1021/ja902641m","title":"Conduction Pathway of π-Stacked Ethylbenzene Molecular Wires on Si(100)","year":2009,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Molecular Junctions and Nanostructures","field":"Engineering","cited_by":34,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University; National Institute for Nanotechnology; University of Alberta","funders":"Canadian Institute for Advanced Research","keywords":"Density functional theory; HOMO/LUMO; Chemistry; Molecular electronics; Ethylbenzene; Fermi level; Chemical physics; Molecular wire; Molecular orbital; Nanotechnology; Molecule; Condensed matter physics; Computational chemistry; Electron; Materials science; Physics; Quantum mechanics","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00009174248,0.0001124601,0.0002467107,0.00002080122,0.00002981166,0.000009192617,0.0001965206,0.00005082103,0.00001146392],"category_scores_gemma":[0.00004549883,0.00007490662,0.0004423193,0.0002670666,0.0001143096,0.00003539466,0.00001468019,0.0003383131,5.957966e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007525035,"about_ca_system_score_gemma":0.0000223746,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006222348,"about_ca_topic_score_gemma":8.738393e-8,"domain_scores_codex":[0.9992332,0.00002654035,0.0002713926,0.00007101535,0.0002663401,0.0001315212],"domain_scores_gemma":[0.9994199,0.00002907036,0.0002405217,0.0001788418,0.00007500563,0.00005661933],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0000203484,0.00002898647,0.00001839014,0.000006456353,0.00007554903,0.000001682021,0.00007668156,0.003146411,0.9870287,0.00005675288,0.004059013,0.005481051],"study_design_scores_gemma":[0.0002177337,0.0001399227,0.0009521342,0.00002674024,0.00003197232,0.00002812933,0.0000939288,0.0004103879,0.9956567,0.0005097705,0.001846858,0.00008574359],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9980401,0.0002014002,0.0007671637,0.0005504576,0.0001737665,0.00004020087,0.000003544427,0.00001704424,0.0002063615],"genre_scores_gemma":[0.9976271,0.00007890842,0.001557488,0.0006066915,0.000107133,3.952068e-7,6.745055e-7,0.00001253539,0.000009019186],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008628001,"threshold_uncertainty_score":0.3054603,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006047170989794606,"score_gpt":0.2174806990153166,"score_spread":0.211433528025522,"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."}}