{"id":"W4306179753","doi":"10.1063/5.0125714","title":"Simulations of heat transport in single-molecule junctions: Investigations of the thermal diode effect","year":2022,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Thermal properties of materials","field":"Materials Science","cited_by":15,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs","keywords":"Anharmonicity; Non-equilibrium thermodynamics; Thermal; Break junction; Thermal conductivity; Conductance; Thermal contact conductance; Molecular dynamics; Materials science; Condensed matter physics; Diode; Chemical physics; Chemistry; Thermal resistance; Thermodynamics; Physics; Computational chemistry; Optoelectronics","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003310542,0.0003194828,0.0006475254,0.0003595561,0.0004143009,0.0004245121,0.0007726008,0.0009605011,0.001393417],"category_scores_gemma":[0.001200263,0.00026078,0.0004440693,0.0003785789,0.000622315,0.00061051,0.000365972,0.0007205537,0.0001070078],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007177151,"about_ca_system_score_gemma":0.000667227,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004871604,"about_ca_topic_score_gemma":0.003028383,"domain_scores_codex":[0.9999099,0.00002013466,0.000004010126,0.00001525449,0.00002601861,0.0000246899],"domain_scores_gemma":[0.9993603,0.0004189066,0.00005005015,0.00003961359,0.0000689908,0.00006225077],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.000120789,0.0001134089,0.002197634,0.00008606256,0.00004925805,0.0001370002,0.0001214342,0.9733148,0.01664898,0.005112906,0.0001682064,0.001929602],"study_design_scores_gemma":[0.0000115228,0.00002839232,0.0002484712,0.000003350108,0.000005041487,0.000006329366,0.00001639622,0.9969205,0.002286457,0.0003422496,0.0001267328,0.000004664357],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.988506,0.0002279637,0.007887439,0.0002190734,0.00002328658,0.00002604484,0.0001024653,0.00005600306,0.00295169],"genre_scores_gemma":[0.9942377,0.0001530678,0.004798654,0.00003827282,0.000006645506,0.00005501519,0.00008334256,0.00002596217,0.0006013152],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004871604,"threshold_uncertainty_score":0.00968653,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0193083054332637,"score_gpt":0.2266551465285005,"score_spread":0.2073468410952368,"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."}}