{"id":"W2002018912","doi":"10.1063/1.4767401","title":"Vibrational absorption and vibrational circular dichroism spectra of leucine in water under different pH conditions: Hydrogen-bonding interactions with water","year":2012,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":37,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; University of Alberta; Western Canada Research Grid","keywords":"Solvation; Chemistry; Hydrogen bond; Vibrational circular dichroism; Solvation shell; Aqueous solution; Molecular dynamics; Polarizable continuum model; Molecule; Raman optical activity; Protonation; Zwitterion; Computational chemistry; Deprotonation; Implicit solvation; Conformational isomerism; Circular dichroism; Physical chemistry; Crystallography; Organic chemistry; Ion","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":[0.0001391061,0.0002721699,0.0002091531,0.0001385744,0.0001869434,0.0001814031,0.0002609541,0.0002429941,0.0008177033],"category_scores_gemma":[0.0002379112,0.00008303274,0.00009622759,0.0002646879,0.0003064528,0.0002822794,0.0002314164,0.0002545927,0.0001177484],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001381516,"about_ca_system_score_gemma":0.0001038381,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007376848,"about_ca_topic_score_gemma":0.0007217492,"domain_scores_codex":[0.9999058,0.00001503762,0.000002690022,0.00002803429,0.00002942132,0.00001885861],"domain_scores_gemma":[0.9998842,0.00003999889,0.00002350288,0.000004157408,0.00002825999,0.00001980141],"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":[0.000116517,0.000009930409,0.0007800059,0.00007304819,0.000004843065,0.00003586563,0.00007348083,0.0004805817,0.9960768,0.00008649574,0.00005728038,0.002205245],"study_design_scores_gemma":[0.00001534196,0.0003481111,0.01153306,0.000009126158,0.00001387379,0.0001779356,0.0003212706,0.009561835,0.9767491,0.0002024824,0.001035995,0.00003189269],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.995138,0.0007214153,0.003073596,0.00004001021,0.000007225279,0.000007897931,0.0001186389,0.00003644243,0.0008568849],"genre_scores_gemma":[0.9963276,0.0003322323,0.002770957,0.00002627724,0.000003775864,0.00001543611,0.0001283775,0.000007132457,0.0003882466],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0008177033,"threshold_uncertainty_score":0.002735555,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01255300628093309,"score_gpt":0.2503812840697322,"score_spread":0.2378282777887991,"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."}}