{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002213676,0.0003972663,0.0002164607,0.0009252412,0.000464813,0.0006691375,0.0005767362,0.0005217482,0.003354244],"category_scores_gemma":[0.0009682453,0.0002699145,0.00034844,0.000514043,0.0008814994,0.0009154611,0.0004953083,0.0005698549,0.0002113736],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001142436,"about_ca_system_score_gemma":0.0003289036,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002029567,"about_ca_topic_score_gemma":0.0008354675,"domain_scores_codex":[0.9998021,0.0000201456,0.000009691469,0.00004155459,0.00008815768,0.0000384286],"domain_scores_gemma":[0.9997354,0.0001082922,0.00004849119,0.00002930587,0.00005464411,0.00002374013],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0005749807,0.0001721933,0.008082257,0.0002838508,0.00008533841,0.0005399858,0.0004999435,0.4387745,0.49276,0.04474478,0.0007731149,0.01270909],"study_design_scores_gemma":[0.00003582452,0.0001890936,0.006277271,0.00001124252,0.00001788528,0.0001461715,0.0001647546,0.7749227,0.2094254,0.007598777,0.001169215,0.00004162642],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9878411,0.0001290818,0.00706531,0.0001111904,0.000007357462,0.00001739388,0.0003519322,0.0001651017,0.004311623],"genre_scores_gemma":[0.9962041,0.0001041162,0.002224816,0.00001453649,0.000003174943,0.00002269056,0.000583976,0.0000518528,0.0007906823],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003354244,"threshold_uncertainty_score":0.01122111,"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."}}