{"id":"W1980948320","doi":"10.1063/1.2755963","title":"Quantum molecular dynamics of hydrogen bonded complexes of rigid molecules using the semiclassical initial value representation in Cartesian coordinates","year":2007,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":12,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Water dimer; Semiclassical physics; Cartesian coordinate system; Dimer; Molecule; Representation (politics); Intermolecular force; Curvilinear coordinates; Quantum; Molecular dynamics; Chemistry; Diatomic molecule; Physics; Computational chemistry; Quantum mechanics; Classical mechanics; Hydrogen bond; Mathematics; Geometry","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":[0.0003337045,0.0001631029,0.0003880212,0.00003388749,0.00003531317,0.00000982307,0.0004500904,0.0001152131,0.00001088043],"category_scores_gemma":[0.0000997613,0.0001081029,0.0002163929,0.0002499435,0.0003506182,0.0000643563,0.00007286173,0.0005451419,1.085242e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001176498,"about_ca_system_score_gemma":0.00009363228,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000592109,"about_ca_topic_score_gemma":0.000002908914,"domain_scores_codex":[0.9984391,0.0000827312,0.000678296,0.0001062599,0.0004716122,0.0002219604],"domain_scores_gemma":[0.9985827,0.0002542434,0.0006679482,0.0002877739,0.0001508696,0.00005652169],"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":[0.0002906258,0.00008639265,0.0002793802,0.00004920458,0.00008870866,0.00002447557,0.0004564766,0.002443564,0.9865509,0.009586733,0.000008441037,0.0001351451],"study_design_scores_gemma":[0.0004971925,0.00003038356,0.00002971221,0.00008979457,0.0001223146,0.00008634904,0.0003461034,0.021322,0.9237013,0.05367874,0.000002568611,0.00009357394],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9853342,0.0001764302,0.01372098,0.000169813,0.00003151261,0.00005427927,0.00001409599,0.000004412459,0.0004942758],"genre_scores_gemma":[0.9991546,0.000006684677,0.0006511999,0.00003781221,0.0001174673,2.997228e-7,0.000009861552,0.00002009337,0.000001944962],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06284959,"threshold_uncertainty_score":0.4408307,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0129777594938384,"score_gpt":0.2990164467830906,"score_spread":0.2860386872892522,"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."}}