{"id":"W4412686967","doi":"10.1021/acs.jpcb.5c03855","title":"Intermolecular Interactions in Crystals Modulate Intramolecular Excited State Proton Transfer Reactions","year":2025,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Photochemistry and Electron Transfer Studies","field":"Chemistry","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"Young Scientists Fund; Deutsche Forschungsgemeinschaft; Max-Planck-Gesellschaft; Natural Sciences and Engineering Research Council of Canada; National Natural Science Foundation of China; Engineering and Physical Sciences Research Council","keywords":"Intermolecular force; Intramolecular force; Hydrogen bond; Chemical physics; Proton; Chemistry; Molecular dynamics; Relaxation (psychology); Excited state; Crystal structure; Crystal (programming language); Photochemistry; Computational chemistry; Crystallography; Molecule; Organic chemistry; Atomic physics","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":[0.00007572489,0.0001485923,0.0001493207,0.00005148462,0.000242083,0.0003376701,0.0001803228,0.0001594658,0.001215637],"category_scores_gemma":[0.0002333794,0.0001343696,0.0000865277,0.0001012368,0.0002907216,0.0003670029,0.0002211813,0.0004775608,0.0001398842],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002355577,"about_ca_system_score_gemma":0.0001922482,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007099315,"about_ca_topic_score_gemma":0.0009975971,"domain_scores_codex":[0.9999272,0.00001071468,0.000003474516,0.00001962992,0.00002313654,0.0000159452],"domain_scores_gemma":[0.9998496,0.00007377406,0.000040545,0.000008177464,0.00001614606,0.00001179826],"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":[0.00006074068,0.00004076781,0.0007710069,0.00006342862,0.000009251073,0.00006499882,0.0001042673,0.00111349,0.9936428,0.001007636,0.0001415645,0.002980015],"study_design_scores_gemma":[0.00001788237,0.0001449823,0.002821518,0.000006302963,0.00001310851,0.00006123089,0.0001585615,0.008215821,0.9865083,0.0003301086,0.001711259,0.00001106292],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9965152,0.0003386175,0.001759071,0.00004821843,0.00001519144,0.00000583293,0.0000500761,0.00002242863,0.00124546],"genre_scores_gemma":[0.9985467,0.0002609903,0.000775781,0.00001694823,0.000003945627,0.000007184455,0.0000470924,0.000009476998,0.0003318485],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001215637,"threshold_uncertainty_score":0.004066706,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00785931351627689,"score_gpt":0.2642029831791937,"score_spread":0.2563436696629168,"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."}}