{"id":"W2754246072","doi":"10.1021/acs.jctc.7b00522","title":"Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model","year":2017,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Chemical Thermodynamics and Molecular Structure","field":"Chemistry","cited_by":49,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University; Memorial University of Newfoundland","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Polarizability; Dipole; London dispersion force; Force field (fiction); Dispersion (optics); Statistical physics; Molecular dynamics; Moment (physics); Field (mathematics); Chemistry; Computational chemistry; Physics; Molecule; van der Waals force; Classical mechanics; Quantum mechanics; Mathematics","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":[0.0004309962,0.0001087705,0.0001553838,0.0000166443,0.0002325409,0.000101702,0.000231743,0.00008958809,0.00002593132],"category_scores_gemma":[0.0001626351,0.00007384353,0.0001053691,0.00001963227,0.00007939953,0.00008518871,0.0001316281,0.0002455999,2.446131e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004816012,"about_ca_system_score_gemma":0.00002131529,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001384384,"about_ca_topic_score_gemma":4.363347e-8,"domain_scores_codex":[0.9992161,0.00002944041,0.0002387908,0.0001202837,0.0002685844,0.0001267681],"domain_scores_gemma":[0.9991345,0.0001293552,0.0004034408,0.0001629849,0.00009902425,0.0000707186],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002734173,0.0000294151,0.00001428097,0.00003891958,0.00003348827,0.000002893261,0.0001981791,0.01521078,0.9460491,0.001054666,0.00001080263,0.03708407],"study_design_scores_gemma":[0.0006191186,0.00002580976,0.000004062013,0.0001053977,0.00006071579,0.00002958788,0.00006457793,0.6070083,0.3488228,0.04315182,0.00002278474,0.00008504123],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8762567,0.0002611542,0.1227603,0.0001230683,0.00005896507,0.00003310271,0.000002503194,0.000004180196,0.0004999733],"genre_scores_gemma":[0.9985996,0.00002174315,0.001073051,0.0000970846,0.0001356941,7.611171e-7,0.000003177712,0.00001144286,0.00005748552],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.5972263,"threshold_uncertainty_score":0.3011252,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02850878148392019,"score_gpt":0.3378854641698808,"score_spread":0.3093766826859606,"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."}}