{"paper":{"title":"Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.atm-clus"],"primary_cat":"physics.chem-ph","authors_text":"Gilbert Grell, Olga S. Bokareva, Oliver K\\\"uhn, Sergey I. Bokarev","submitted_at":"2015-01-23T16:42:35Z","abstract_excerpt":"We discuss the system-specific optimization of long-range separated density functional theory (DFT) for the prediction of electronic properties relevant for a photocatalytic cycle based on an Ir(III) photosensitizer (IrPS). Special attention is paid to the charge-transfer properties, which are of key importance for the photoexcitation dynamics, but and cannot be correctly described by means of conventional DFT. The optimization of the range-separation parameter using the $\\Delta$SCF method is discussed for IrPS including its derivatives and complexes with electron donors and acceptors used in "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1501.05863","kind":"arxiv","version":2},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"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"}