{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005936233,0.0002213649,0.0009980196,0.0001738991,0.0001518438,0.000058525,0.000238731,0.0000736666,0.000734768],"category_scores_gemma":[0.0002165225,0.0001733395,0.0001562247,0.0004073771,0.0003030012,0.0002721038,0.0001109086,0.0000596934,0.000003610237],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006982707,"about_ca_system_score_gemma":0.00005937587,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000009963082,"about_ca_topic_score_gemma":0.0000148174,"domain_scores_codex":[0.9978774,0.0001127314,0.001263579,0.0002175035,0.0003031679,0.0002256661],"domain_scores_gemma":[0.997116,0.000257239,0.001744488,0.0002443151,0.000552032,0.00008590111],"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":[0.0002806947,0.0001535628,0.0001357771,0.000165838,0.0007026647,0.000004351216,0.0006550999,0.0004191739,0.9973956,0.00003126757,0.00002126064,0.00003469538],"study_design_scores_gemma":[0.0004533188,0.0001511354,0.0008153944,0.0001347658,0.0007100558,0.00005352518,0.0003455821,0.0001318716,0.9967628,0.0001859507,0.00009767841,0.0001579676],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.997754,0.001341401,0.0002502568,0.0000354838,0.0002648628,0.00009793497,0.00006726417,0.00001386287,0.0001749053],"genre_scores_gemma":[0.9985605,0.0003384736,0.000801733,0.00001866824,0.0002312283,0.000009147688,0.000005492083,0.00001708775,0.00001759341],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001002927,"threshold_uncertainty_score":0.8045195,"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."}}