{"id":"W3039241299","doi":"10.1039/d0cp02827d","title":"Theoretical investigation of amino-acid adsorption on hydroxylated quartz surfaces: dispersion can determine enantioselectivity","year":2020,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":14,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Adsorption; Quartz; Intermolecular force; Dispersion (optics); Amino acid; London dispersion force; Chemistry; Chemical physics; Organic chemistry; Chemical engineering; Materials science; Computational chemistry; Stereochemistry; Molecule; Composite material; Optics; Physics; Biochemistry; van der Waals force","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":[0.0002968181,0.0003616567,0.0002262731,0.0003381142,0.000370798,0.0003571809,0.0006435773,0.0005955498,0.002236033],"category_scores_gemma":[0.0004679985,0.0001838468,0.0003594948,0.0001915093,0.0004865241,0.0003154606,0.0002164966,0.0003993158,0.0002325291],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004125125,"about_ca_system_score_gemma":0.0002655798,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001993451,"about_ca_topic_score_gemma":0.00231825,"domain_scores_codex":[0.9998583,0.00002066135,0.0000030478,0.00002267951,0.00007095521,0.00002437028],"domain_scores_gemma":[0.9997702,0.0001553263,0.00001380676,0.00002382511,0.00003018159,0.000006712615],"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":[0.0004396172,0.0003410247,0.007920053,0.0004825482,0.00009469858,0.0006292739,0.0002211888,0.3629046,0.5378625,0.07351193,0.0009432085,0.0146494],"study_design_scores_gemma":[0.00002007029,0.00006112707,0.002431353,0.000009196438,0.00001203558,0.00005993287,0.00006248213,0.9452534,0.0474132,0.004395758,0.0002681199,0.00001338735],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.964788,0.0002597022,0.01982277,0.0002670213,0.00001918496,0.0000220706,0.000110495,0.00006701308,0.01464378],"genre_scores_gemma":[0.9977589,0.00007561034,0.001603223,0.00001407946,0.000003196298,0.000009656907,0.00003650608,0.000007096762,0.0004917363],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002236033,"threshold_uncertainty_score":0.007480323,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01294184969847315,"score_gpt":0.2323036223377899,"score_spread":0.2193617726393167,"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."}}