{"id":"W2101938743","doi":"10.1146/annurev.physchem.53.090401.105737","title":"A<scp>B</scp> I<scp>NITIO</scp> M<scp>OLECULAR</scp> D<scp>YNAMICS WITH</scp> D<scp>ENSITY</scp> F<scp>UNCTIONAL</scp> T<scp>HEORY</scp>","year":2002,"lang":"en","type":"review","venue":"Annual Review of Physical Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":189,"is_retracted":false,"has_abstract":true,"ca_institutions":"Steacie Institute for Molecular Sciences","funders":"","keywords":"Ab initio; Molecular dynamics; Chemistry; Molecule; Physics; Computational chemistry","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":[0.0001893764,0.0005931112,0.0005166248,0.0009244569,0.0004754265,0.0007354898,0.0006376943,0.0006618595,0.01291793],"category_scores_gemma":[0.0002657472,0.0001672088,0.0002014958,0.001618154,0.0002975573,0.0007412646,0.0003929643,0.0004675297,0.01346173],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005343113,"about_ca_system_score_gemma":0.0007500781,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00153865,"about_ca_topic_score_gemma":0.001926578,"domain_scores_codex":[0.9998984,0.0000123935,0.000004968652,0.00002241683,0.00004932679,0.00001242832],"domain_scores_gemma":[0.9999113,0.00001451672,0.00001326661,0.000006945724,0.00004147511,0.00001250879],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00004132417,0.00004877473,0.0002518933,0.003563148,0.00002065144,0.0002701027,0.00004807569,0.001028259,0.01227886,0.02089663,0.05941313,0.9021392],"study_design_scores_gemma":[0.000002389788,0.0000313901,0.0002780536,0.000250334,0.000008386895,0.0005813229,0.00002824416,0.0002727617,0.002681901,0.001903156,0.9939557,0.000006454787],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.002950007,0.8644708,0.005736705,0.001291293,0.001964798,0.00004193812,0.000179204,0.0001882043,0.1231769],"genre_scores_gemma":[0.02032916,0.8430237,0.005553239,0.0005689899,0.0005966319,0.00007732434,0.0003672146,0.00004640294,0.1294373],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.01291793,"threshold_uncertainty_score":0.0432148,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01306472540509003,"score_gpt":0.2738116606658756,"score_spread":0.2607469352607856,"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."}}