{"id":"W4414569758","doi":"10.1002/smll.202504293","title":"Vibrational Circular Dichroism Spectra of Atomically‐Precise Metal Clusters: Unveiling Conformational Structures and Mechanism of VCD Enhancement via Full Models","year":2025,"lang":"en","type":"article","venue":"Small","topic":"Nanocluster Synthesis and Applications","field":"Materials Science","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Alliance de recherche numérique du Canada; Natural Sciences and Engineering Research Council of Canada; National Natural Science Foundation of China; University of Alberta","keywords":"Vibrational circular dichroism; Conformational isomerism; Chirality (physics); Metal; Circular dichroism; Ligand (biochemistry); Monolayer; Spectral line","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":[0.0002435241,0.000111056,0.0002249047,0.00008670769,0.00007127929,0.0000280169,0.0001886063,0.00005769003,0.0002070389],"category_scores_gemma":[0.00001465002,0.0001004294,0.00005893346,0.00008595694,0.00009445418,0.0001571568,0.0001055825,0.00004488601,0.000003661828],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002538706,"about_ca_system_score_gemma":0.00009442309,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002214117,"about_ca_topic_score_gemma":0.000009948958,"domain_scores_codex":[0.9989708,0.0000342222,0.0004499814,0.000205417,0.0002099928,0.0001296006],"domain_scores_gemma":[0.999392,0.00008504722,0.0001792923,0.0002022877,0.0001018582,0.00003955293],"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":[0.00002163851,0.00003392051,0.000002605279,0.00006829159,0.00002189587,1.251882e-7,0.0001677869,0.0005491324,0.781217,0.2175087,0.000008384299,0.0004005807],"study_design_scores_gemma":[0.0002789837,0.0000246795,0.00005866259,0.00003303392,0.00003614168,0.000002720211,0.00005559066,0.03543474,0.8500749,0.1138787,0.00003979866,0.00008198237],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4312976,0.00009924996,0.5676655,0.0001306071,0.00007042414,0.0001808904,0.00003873822,0.000009802351,0.0005071877],"genre_scores_gemma":[0.9603305,0.00001606161,0.03947296,0.0000771249,0.00002323933,0.00002830909,0.00001854119,0.000005302602,0.00002796807],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.5290329,"threshold_uncertainty_score":0.409539,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01450191164251717,"score_gpt":0.2297793787423784,"score_spread":0.2152774670998613,"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."}}