{"id":"W2137472965","doi":"10.1002/anie.200502259","title":"The Molecular Origin of the “Continuous” Infrared Absorption in Aqueous Solutions of Acids: A Computational Approach","year":2006,"lang":"en","type":"article","venue":"Angewandte Chemie International Edition","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":55,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Montréal","funders":"","keywords":"Aqueous solution; Infrared; Infrared spectroscopy; Molecular dynamics; Ab initio; Absorption (acoustics); Chemistry; Spectral line; Absorption spectroscopy; Molecular absorption; Computational chemistry; Chemical physics; Statistical physics; Physical chemistry; Physics; Organic chemistry; Optics; Quantum mechanics","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":[0.0004168508,0.0005700567,0.0009967136,0.0008021959,0.001082892,0.001291116,0.00146155,0.001887986,0.002541984],"category_scores_gemma":[0.001149532,0.0006210104,0.0008035279,0.000780938,0.001192235,0.001221718,0.0009003716,0.001064905,0.0002623404],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000981898,"about_ca_system_score_gemma":0.001923873,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009185358,"about_ca_topic_score_gemma":0.005980934,"domain_scores_codex":[0.9999143,0.00002562487,0.000003583682,0.00001206729,0.00002478669,0.00001968139],"domain_scores_gemma":[0.9996033,0.0002459909,0.00002488672,0.00003073015,0.00006045174,0.00003465187],"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":[0.00006603652,0.00006681436,0.00076781,0.00008064017,0.00003172064,0.0001384203,0.00004875635,0.978977,0.001821277,0.01575477,0.0002805199,0.00196637],"study_design_scores_gemma":[0.00002498089,0.00001185511,0.0001492015,0.000004524406,0.000007500059,0.000005825169,0.00001442454,0.9967831,0.0002184055,0.002560408,0.000215216,0.000004521287],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8644411,0.001064033,0.09895152,0.002081763,0.0001474696,0.0002454458,0.001175767,0.0002789813,0.03161388],"genre_scores_gemma":[0.9514668,0.001159089,0.04156997,0.0004223797,0.00008656743,0.000522306,0.0007437658,0.00009732704,0.003931843],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009185358,"threshold_uncertainty_score":0.01826376,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009193704357242417,"score_gpt":0.2401820774181317,"score_spread":0.2309883730608893,"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."}}