{"id":"W2333817636","doi":"10.1021/jp410496t","title":"Reaction Profiles and Energy Surfaces of Compressed Species","year":2013,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":20,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of the Fraser Valley; Simon Fraser University","funders":"Western Canada Research Grid","keywords":"Intermolecular force; Chemical physics; Volume (thermodynamics); Reactivity (psychology); Gibbs free energy; Molecule; Thermodynamics; Kinetics; Chemistry; Compression (physics); Molecular dynamics; Phase (matter); Chemical reaction; Kinetic energy; Potential energy; Materials science; Computational chemistry; Atomic physics; Physics; Organic chemistry; Classical mechanics","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":[0.00003765775,0.00007741312,0.0001472823,0.000009402971,0.0000402829,0.00001466009,0.0001250202,0.00003212592,0.0001835137],"category_scores_gemma":[0.00002716043,0.00005035092,0.0001052352,0.00004675813,0.0001367099,0.0000925796,0.00002795579,0.0001682772,4.167458e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000008468187,"about_ca_system_score_gemma":0.00001306162,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00005414119,"about_ca_topic_score_gemma":6.872248e-7,"domain_scores_codex":[0.9995438,0.00001304704,0.0001747246,0.00004944473,0.0001441876,0.00007477516],"domain_scores_gemma":[0.9993129,0.000143841,0.0002541794,0.0001168378,0.0001279417,0.00004435184],"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":[0.00003788581,0.0001133402,0.0000200688,0.00006370427,0.00007421993,9.980686e-7,0.000152342,0.0001207906,0.998724,0.00004832133,0.0003914969,0.000252811],"study_design_scores_gemma":[0.0001549229,0.00001955497,0.0003089952,0.00005832034,0.00005483766,0.00005396294,0.0006243687,0.0005216228,0.9948021,0.0004323716,0.002916657,0.00005233573],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9897069,0.0001262574,0.00006816291,0.0001300431,0.000008727578,0.000008463135,0.000006615523,0.000005496847,0.009939332],"genre_scores_gemma":[0.9991037,0.00005202161,0.00001544143,0.000008187393,0.0001656443,0.000001463384,0.000002558228,0.000005660749,0.0006452964],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009396826,"threshold_uncertainty_score":0.2053251,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008266391191131196,"score_gpt":0.2177834101684285,"score_spread":0.2095170189772973,"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."}}