{"id":"W4380324871","doi":"10.29169/1927-5129.2023.19.03","title":"Theoretical Investigation of the Charge Transport Properties of the DPTTA p-Type Single Crystal to the Ambipolar DPTTA-F4TCNQ Cocrystal","year":2023,"lang":"en","type":"article","venue":"Journal of Basic & Applied Sciences","topic":"Organic and Molecular Conductors Research","field":"Materials Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Ambipolar diffusion; Cocrystal; Charge (physics); Density functional theory; Single crystal; Coupling (piping); Kinetic energy; Chemistry; Monte Carlo method; Physics; Chemical physics; Molecule; Computational chemistry; Materials science; Electron; Crystallography; Quantum mechanics; Mathematics","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"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":[0.0002344112,0.0002515914,0.0004742199,0.0004347244,0.000776532,0.0005556057,0.0008205715,0.0006696137,0.00196904],"category_scores_gemma":[0.0004071174,0.0002018096,0.0003626006,0.00035983,0.0007272034,0.0004987126,0.0002480134,0.0003309216,0.0001034557],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009170473,"about_ca_system_score_gemma":0.000785685,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008068828,"about_ca_topic_score_gemma":0.005477589,"domain_scores_codex":[0.9999298,0.00001184337,0.000002613772,0.00001132845,0.00002408135,0.00002035879],"domain_scores_gemma":[0.9998926,0.00005366968,0.00001145683,0.000008027036,0.00002336599,0.00001092896],"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":[0.0002382157,0.0002113503,0.004382458,0.0009811111,0.0001077914,0.002033875,0.0004111827,0.556059,0.1050282,0.3141969,0.002491542,0.01385831],"study_design_scores_gemma":[0.00002339975,0.00005617958,0.0009692826,0.00001524014,0.00001992952,0.0001259515,0.0001451036,0.987603,0.004196285,0.006238697,0.000593736,0.00001308108],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9599857,0.0007177963,0.0208728,0.0004110526,0.00003564607,0.00003403767,0.0001456576,0.00004062648,0.0177567],"genre_scores_gemma":[0.994077,0.0003865793,0.004140132,0.00004500483,0.000006666482,0.00005029805,0.00009261838,0.00001757332,0.001184177],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008068828,"threshold_uncertainty_score":0.01604372,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04166213355783562,"score_gpt":0.2504259311758972,"score_spread":0.2087637976180616,"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."}}