{"id":"W2895518900","doi":"10.1039/c8ta06470a","title":"First-principles calculations and experimental studies of <i>XYZ</i><sub>2</sub> thermoelectric compounds: detailed analysis of van der Waals interactions","year":2018,"lang":"en","type":"article","venue":"Journal of Materials Chemistry A","topic":"Advanced Thermoelectric Materials and Devices","field":"Materials Science","cited_by":26,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"Basic Energy Sciences; Natural Sciences and Engineering Research Council of Canada; Dalhousie University; National Natural Science Foundation of China; Fonds De La Recherche Scientifique - FNRS; U.S. Department of Energy; National Science Foundation","keywords":"van der Waals force; Van der Waals strain; Thermoelectric effect; Thermoelectric materials; Van der Waals radius; Van der Waals surface; Materials science; Condensed matter physics; Thermodynamics; Physics; Chemical physics; Computational chemistry; Nanotechnology; Chemistry; Quantum mechanics; Molecule","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":[0.0003799705,0.001168526,0.001181409,0.0004553259,0.001053679,0.0007914515,0.00199931,0.001106686,0.007455758],"category_scores_gemma":[0.0009112865,0.0006472412,0.0006149356,0.0009477757,0.0006350163,0.00108435,0.0005098468,0.001504776,0.0007884495],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001097759,"about_ca_system_score_gemma":0.0007633898,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005580452,"about_ca_topic_score_gemma":0.009677612,"domain_scores_codex":[0.9997573,0.00003611765,0.000006780309,0.00001768265,0.0001199662,0.00006210196],"domain_scores_gemma":[0.9996153,0.0001617483,0.00003472553,0.0000570368,0.0001118307,0.00001941461],"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":[0.0005212848,0.000426199,0.001788623,0.002163049,0.0001978361,0.000491701,0.0005158589,0.7248836,0.07114144,0.1625084,0.01179918,0.02356284],"study_design_scores_gemma":[0.0001009922,0.0001175736,0.001762172,0.0000574682,0.00003602897,0.00007120801,0.0001916721,0.9633214,0.01839687,0.01283882,0.003064261,0.00004147095],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8910692,0.002956054,0.01740499,0.00118792,0.0001851725,0.0001388106,0.002155752,0.000593984,0.0843082],"genre_scores_gemma":[0.9858131,0.0008831121,0.008270958,0.0001438643,0.00003612116,0.0001715605,0.0008007879,0.00019693,0.003683754],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007455758,"threshold_uncertainty_score":0.02494204,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02681321251979036,"score_gpt":0.3023081854747324,"score_spread":0.2754949729549421,"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."}}