{"id":"W4384398190","doi":"10.1039/d3cp01301d","title":"Structural stability, dihydrogen bonding, and pressure-induced polymorphic transformations in hydrazine borane","year":2023,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Hydrogen Storage and Materials","field":"Materials Science","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"Argonne National Laboratory; Compute Canada; Office of Science; Canadian Light Source; Shared Hierarchical Academic Research Computing Network; U.S. Department of Energy","keywords":"Hydrazine (antidepressant); Hydrogen storage; Borane; Ammonia borane; Hydrogen bond; Hydrogen; Chemistry; Materials science; Chemical engineering; Crystallography; Organic chemistry; Molecule; Catalysis","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":[0.00007874554,0.0001022063,0.00006608642,0.0001218848,0.0002124864,0.0001908425,0.0001241342,0.0001303311,0.0007037102],"category_scores_gemma":[0.0001187225,0.0001618119,0.00006843781,0.0001376775,0.0003101501,0.0002381243,0.0001594129,0.0002255645,0.00007446393],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001144644,"about_ca_system_score_gemma":0.0001085149,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004208072,"about_ca_topic_score_gemma":0.0007509746,"domain_scores_codex":[0.9999539,0.000007564559,0.000003105371,0.000009046032,0.00001591651,0.00001040012],"domain_scores_gemma":[0.9999642,0.000009310273,0.00001123526,0.000005063501,0.000004816536,0.000005395103],"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":[0.0001076339,0.00001394679,0.0006535288,0.00004584967,0.000005698076,0.00008703394,0.0001162218,0.0003891649,0.994765,0.001343172,0.00005748178,0.002415154],"study_design_scores_gemma":[0.0000192435,0.0002715802,0.006614784,0.000005157576,0.000006643137,0.0002682745,0.0001409144,0.002310609,0.9882171,0.0004998777,0.00163631,0.000009593809],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9985575,0.0002037306,0.0002958918,0.00002832563,0.000002462757,0.000003210895,0.00003282295,0.000009167014,0.0008669806],"genre_scores_gemma":[0.9993531,0.0001392175,0.0001744088,0.000005106042,0.000001803645,0.000003919848,0.00003589449,0.000004977782,0.0002815708],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0007037102,"threshold_uncertainty_score":0.002354205,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02456543765161434,"score_gpt":0.2666874177189947,"score_spread":0.2421219800673803,"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."}}