{"id":"W2093792328","doi":"10.1063/1.1386806","title":"Interaction of short-chain alkane thiols and thiolates with small gold clusters: Adsorption structures and energetics","year":2001,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Nanocluster Synthesis and Applications","field":"Materials Science","cited_by":139,"is_retracted":false,"has_abstract":true,"ca_institutions":"Steacie Institute for Molecular Sciences","funders":"Bayer","keywords":"Chemistry; Density functional theory; Dissociation (chemistry); Gold cluster; Ab initio; Computational chemistry; Bond-dissociation energy; Adsorption; Covalent bond; Ionic bonding; Energetics; Chemical physics; Cluster (spacecraft); Crystallography; Physical chemistry; Ion; Thermodynamics; Organic chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002084154,0.00008366637,0.0001646433,0.00001260238,0.00002342877,0.00002720212,0.0001211549,0.00003437297,0.000005496572],"category_scores_gemma":[0.00001725644,0.00004701072,0.00002515006,0.00005771155,0.0001088936,0.00012063,0.00004364239,0.000111903,3.046167e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001132235,"about_ca_system_score_gemma":0.00001083197,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00000640995,"about_ca_topic_score_gemma":0.000001622786,"domain_scores_codex":[0.9994482,0.0000393032,0.0002302739,0.00006968932,0.0001284426,0.00008404288],"domain_scores_gemma":[0.9993504,0.0001798809,0.0002304719,0.0001081043,0.00008816263,0.00004300944],"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":[0.0001382118,0.00002813673,0.00007868547,0.00001425519,0.0000120906,3.17338e-7,0.0003184121,0.0001880731,0.995149,0.0003388063,0.00004280498,0.003691202],"study_design_scores_gemma":[0.0001656813,0.00008268368,0.0001682931,0.00006982251,0.0000721536,0.0001108003,0.0001715707,0.0005807196,0.9923553,0.006056314,0.0001010718,0.00006555523],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9962045,0.0001661527,0.003189605,0.0002731511,0.00003206544,0.00005523995,0.000002354445,0.00000444403,0.00007246519],"genre_scores_gemma":[0.997848,0.0002389936,0.00169082,0.00005084297,0.000155282,9.527999e-7,6.681886e-7,0.000007220225,0.000007180675],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005717508,"threshold_uncertainty_score":0.1917041,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01989563112133299,"score_gpt":0.2426126759188693,"score_spread":0.2227170447975363,"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."}}