{"id":"W2327538581","doi":"10.1021/jz401479k","title":"Fast and Accurate Electrostatics in Metal Organic Frameworks with a Robust Charge Equilibration Parameterization for High-Throughput Virtual Screening of Gas Adsorption","year":2013,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry Letters","topic":"Metal-Organic Frameworks: Synthesis and Applications","field":"Chemistry","cited_by":111,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; Compute Canada; University of Ottawa","keywords":"SBus; Chemistry; Ab initio; Adsorption; Electrostatics; Basis set; Charge (physics); Computational chemistry; Ab initio quantum chemistry methods; Molecule; Physical chemistry; Density functional theory; Metal-organic framework; Quantum mechanics; Organic chemistry; Physics","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":[0.0009825812,0.0006426041,0.0006107471,0.000420644,0.000401015,0.0004149137,0.001119524,0.0007168002,0.0009890981],"category_scores_gemma":[0.001620922,0.000281027,0.0004700737,0.0003789562,0.0003128639,0.0004463262,0.000600218,0.0005317336,0.0001430495],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009217989,"about_ca_system_score_gemma":0.0007485282,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004841906,"about_ca_topic_score_gemma":0.003019151,"domain_scores_codex":[0.9997546,0.0001067883,0.000008467382,0.00002121663,0.00007431428,0.00003460335],"domain_scores_gemma":[0.9996288,0.0001941295,0.00003311992,0.00004944615,0.00007330071,0.0000211744],"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":[0.0001355081,0.0000832099,0.001524187,0.00005359845,0.00004885965,0.00008054587,0.00003765139,0.9682335,0.01613899,0.001832949,0.0002540767,0.01157697],"study_design_scores_gemma":[0.00002151667,0.00003864659,0.0003060311,0.000001405266,0.000003464402,0.00001244887,0.000007007219,0.9941282,0.005049541,0.0002930841,0.0001317488,0.000006914245],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8323338,0.000271513,0.1621647,0.0001594654,0.00002658173,0.0001327057,0.0004155834,0.001704318,0.002791295],"genre_scores_gemma":[0.9621649,0.00005731759,0.03694746,0.00002752881,0.000006462512,0.0001283723,0.000204136,0.00006422505,0.0003996606],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004841906,"threshold_uncertainty_score":0.009627402,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0108693089952716,"score_gpt":0.2195127588133444,"score_spread":0.2086434498180728,"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."}}