{"paper":{"title":"Simulation of Pump-Push Molecular Dynamics in the Heptazine-H2O Complex","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Lipeng Chen, Maxim F. Gelin, Sebastian V. Pios, Wolfgang Domcke","submitted_at":"2025-05-06T09:24:29Z","abstract_excerpt":"Pump-push-probe spectroscopy was employed for the exploration of charge-separation processes in organic photovoltaic blends as well as for proton-coupled electron-transfer (PCET) reactions in hydrogen-bonded complexes of tri-anisole-heptazine with substituted phenols in organic solvents. In the present work, the electron and proton transfer dynamics driven by a femtosecond pump pulse and a time-delayed femtosecond push pulse has been studied with ab initio on-the-fly nonadiabatic trajectory calculations for the hydrogen-bonded heptazine-H2O complex. While the dynamics following the pump pulse "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2505.03355","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2505.03355/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}