{"id":"W2030332716","doi":"10.1021/ct9003405","title":"Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional","year":2009,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":352,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"","keywords":"Computer science; Nanotechnology; Chemical physics; Chemistry; Physics; Materials science","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0006349467,0.0003686747,0.0003471892,0.0004514195,0.0003723774,0.0003724014,0.0009091959,0.0005483138,0.002527743],"category_scores_gemma":[0.001474319,0.0001855298,0.0003881814,0.0003695452,0.0003522142,0.0005010131,0.0006086201,0.0006201193,0.0004924839],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003380598,"about_ca_system_score_gemma":0.0006894364,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008200599,"about_ca_topic_score_gemma":0.0008688515,"domain_scores_codex":[0.9997799,0.00004075438,0.0000108022,0.00001403685,0.0001399149,0.00001456639],"domain_scores_gemma":[0.9995839,0.0001681599,0.00003361188,0.00008883887,0.0001065972,0.00001883867],"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":[0.00005513063,0.00008330234,0.0009166891,0.0002042369,0.00005255597,0.0003315772,0.0001217605,0.6674703,0.03906155,0.2000452,0.002138543,0.0895192],"study_design_scores_gemma":[0.000009819411,0.00002608993,0.0001184693,0.000007776162,0.000003877237,0.00004596425,0.000008541567,0.9843299,0.004456963,0.009316931,0.001665283,0.00001040966],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.04584992,0.00008119785,0.9479505,0.00009478092,0.00005915879,0.00007005603,0.00007708729,0.0004947965,0.005322476],"genre_scores_gemma":[0.351151,0.0001763984,0.6413433,0.00009533519,0.00003277973,0.000337914,0.000309839,0.000591061,0.005962407],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.002527743,"threshold_uncertainty_score":0.008456171,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01722092759958079,"score_gpt":0.2754989776923307,"score_spread":0.2582780500927499,"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."}}