{"id":"W2041078753","doi":"10.1063/1.2741546","title":"Dynamic effects of nonequilibrium solvation: Potential and free energy surfaces for Z/E isomerization in solvent-solute coordinates","year":2007,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"Simon Fraser University; University of the Fraser Valley","funders":"","keywords":"Solvation; Isomerization; Solvent; Non-equilibrium thermodynamics; Reaction coordinate; Chemistry; Solvent effects; Thermodynamics; Molecular dynamics; Chemical physics; Computational chemistry; Potential energy; Physical chemistry; Physics; Classical mechanics; Organic chemistry; Catalysis","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":[0.0002427801,0.0003636908,0.0002650786,0.0004609149,0.0005015305,0.0008298936,0.0004868769,0.0005135608,0.001222327],"category_scores_gemma":[0.0007784769,0.0002061699,0.0003843555,0.0002819332,0.001173687,0.0008534331,0.0005940673,0.0004115338,0.0001370616],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007851787,"about_ca_system_score_gemma":0.0003624717,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001538739,"about_ca_topic_score_gemma":0.0007122485,"domain_scores_codex":[0.9999397,0.00001565206,0.000001780566,0.0000085776,0.0000178925,0.0000164041],"domain_scores_gemma":[0.9998416,0.00008255873,0.00001906881,0.00001402759,0.00002064222,0.00002216125],"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":[0.0001630178,0.00008988352,0.002319956,0.00007153241,0.00002917679,0.0004821566,0.0002381648,0.7361128,0.041088,0.2104984,0.000671531,0.008235401],"study_design_scores_gemma":[0.00001935728,0.00002829522,0.0008406428,0.000004014414,0.000003832912,0.00004593727,0.00005376208,0.959062,0.002728145,0.03680464,0.0003913552,0.00001807744],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8970121,0.0007141294,0.09466226,0.0005761408,0.0000304909,0.00002705681,0.00007485001,0.0001560084,0.006747077],"genre_scores_gemma":[0.9963667,0.0001946561,0.002589834,0.00001590191,0.000009698912,0.00002255471,0.00003234115,0.00002857313,0.0007396191],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001538739,"threshold_uncertainty_score":0.005696833,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003886158655428602,"score_gpt":0.2304496975125985,"score_spread":0.2265635388571699,"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."}}