{"id":"W4376121671","doi":"10.1002/chir.23576","title":"Infrared and vibrational circular dichroism spectra of methyl β‐D‐glucopyranose in water: The application of the <i>quantum cluster growth</i> and <i>clusters‐in‐a‐liquid</i> solvation models","year":2023,"lang":"en","type":"article","venue":"Chirality","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Alliance de recherche numérique du Canada; Canada Excellence Research Chairs, Government of Canada; Canada Foundation for Innovation; University of Alberta; Ministry of Advanced Education, Government of Alberta","keywords":"Chemistry; Solvation; Vibrational circular dichroism; Conformational isomerism; Solvation shell; Water cluster; Molecule; Spectral line; Quantum; Circular dichroism; Computational chemistry; Molecular dynamics; Solvent models; Cluster (spacecraft); Crystallography; Hydrogen bond; Organic chemistry; Quantum mechanics; 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":[0.0001892379,0.00021782,0.0001049562,0.0001527287,0.0001257096,0.0001591309,0.0002150435,0.0001449586,0.0003275699],"category_scores_gemma":[0.0002790904,0.00007489407,0.0001116424,0.000211905,0.0002460123,0.0001849649,0.0001650922,0.0002060117,0.00004140835],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001573669,"about_ca_system_score_gemma":0.0001536642,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001163385,"about_ca_topic_score_gemma":0.0006796949,"domain_scores_codex":[0.9999431,0.00001341693,0.000001556171,0.00001492868,0.00001915868,0.000007752185],"domain_scores_gemma":[0.9999356,0.00002857825,0.000007923333,0.00000642713,0.00001194337,0.000009548838],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002248574,0.0000404945,0.003493056,0.00006455501,0.00001331932,0.00009074331,0.0001329141,0.0424512,0.9418283,0.001874821,0.0001244577,0.009661225],"study_design_scores_gemma":[0.00002160428,0.0002637338,0.005095019,0.000005097548,0.00001235049,0.00005046193,0.0001011552,0.521786,0.4714701,0.0007099127,0.0004556598,0.00002901097],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9878619,0.0001085679,0.01123363,0.00002883331,0.000004521331,0.000009515946,0.00004813416,0.0000562565,0.0006488018],"genre_scores_gemma":[0.9948612,0.00005341856,0.004935376,0.000005274602,7.735736e-7,0.000005522566,0.00003883579,0.000005798024,0.00009385798],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001163385,"threshold_uncertainty_score":0.002313197,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01028452614634591,"score_gpt":0.2354329262533583,"score_spread":0.2251484001070125,"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."}}