{"id":"W1968342510","doi":"10.1103/physreve.81.041704","title":"Molecular dynamics simulations of the liquid-crystal phases of 2-(4-butyloxyphenyl)-5-octyloxypyrimidine and 5-(4-butyloxyphenyl)-2-octyloxypyrimidine","year":2010,"lang":"en","type":"article","venue":"Physical Review E","topic":"Liquid Crystal Research Advancements","field":"Materials Science","cited_by":18,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"","keywords":"Molecular dynamics; Ring (chemistry); Intermolecular force; Liquid crystal; Materials science; Crystallography; Chemical physics; Perpendicular; Crystal (programming language); Computational chemistry; Chemistry; Molecule; Organic chemistry; Mathematics; Geometry; Computer science","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000248419,0.000385053,0.0006885821,0.0004388548,0.0006620671,0.0006185477,0.0006574165,0.0009109883,0.002168219],"category_scores_gemma":[0.001031132,0.0003061243,0.0004009341,0.0005842653,0.0006790662,0.0004993672,0.0003366043,0.0007592667,0.0001827811],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001371278,"about_ca_system_score_gemma":0.001319625,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01269956,"about_ca_topic_score_gemma":0.01136647,"domain_scores_codex":[0.9998988,0.00002349556,0.00000339548,0.00001014072,0.00002986044,0.0000342967],"domain_scores_gemma":[0.999526,0.0002473748,0.00005382419,0.00002403254,0.00007924066,0.00006953965],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002282238,0.0001666287,0.002007659,0.0000547058,0.00003757018,0.0001826094,0.00009196898,0.9838288,0.005688791,0.00533531,0.0004528509,0.001924933],"study_design_scores_gemma":[0.00004574399,0.00004793755,0.0004032999,0.000005425293,0.000004934069,0.000007762565,0.00002847379,0.9974537,0.001308767,0.0003748516,0.0003138156,0.000005264968],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9885901,0.0001913511,0.004587177,0.0002388846,0.00003297385,0.0000465923,0.0004298367,0.00008718984,0.005795945],"genre_scores_gemma":[0.9902936,0.0001984517,0.006852638,0.00006253307,0.000009750979,0.0001061556,0.0006800688,0.00004558676,0.001751177],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01269956,"threshold_uncertainty_score":0.02525127,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0158899225614091,"score_gpt":0.3301609159368115,"score_spread":0.3142709933754024,"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."}}