{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2015:WQ6E2A7SS6ZZNGCMWUEZL73DB3","short_pith_number":"pith:WQ6E2A7S","schema_version":"1.0","canonical_sha256":"b43c4d03f297b396984cb50995ff630ed33632aa02542dbdf79c9566062bbd9e","source":{"kind":"arxiv","id":"1501.05863","version":2},"attestation_state":"computed","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 "},"verification_status":{"content_addressed":true,"pith_receipt":true,"author_attested":false,"weak_author_claims":0,"strong_author_claims":0,"externally_anchored":false,"storage_verified":false,"citation_signatures":0,"replication_records":0,"graph_snapshot":true,"references_resolved":false,"formal_links_present":false},"canonical_record":{"source":{"id":"1501.05863","kind":"arxiv","version":2},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2015-01-23T16:42:35Z","cross_cats_sorted":["physics.atm-clus"],"title_canon_sha256":"420cb040e6a60d874e1c7364fd08b7989a558ce4f975649fbf5e266a1661ce89","abstract_canon_sha256":"8b60033d7632eb5383487d6bec58ca78fea1d31268b28c79c078aa1a8fa34d57"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T02:17:54.269823Z","signature_b64":"HtBMSrw0QvEXw9C04TtuDyf+F9pvhF/X1aB9LedOdrOLbfLdUcMxDH5J+E6yYPl6IQujrVbL5xotrPrlhi4MDA==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"b43c4d03f297b396984cb50995ff630ed33632aa02542dbdf79c9566062bbd9e","last_reissued_at":"2026-05-18T02:17:54.269147Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T02:17:54.269147Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"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"},"aliases":[{"alias_kind":"arxiv","alias_value":"1501.05863","created_at":"2026-05-18T02:17:54.269264+00:00"},{"alias_kind":"arxiv_version","alias_value":"1501.05863v2","created_at":"2026-05-18T02:17:54.269264+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1501.05863","created_at":"2026-05-18T02:17:54.269264+00:00"},{"alias_kind":"pith_short_12","alias_value":"WQ6E2A7SS6ZZ","created_at":"2026-05-18T12:29:47.479230+00:00"},{"alias_kind":"pith_short_16","alias_value":"WQ6E2A7SS6ZZNGCM","created_at":"2026-05-18T12:29:47.479230+00:00"},{"alias_kind":"pith_short_8","alias_value":"WQ6E2A7S","created_at":"2026-05-18T12:29:47.479230+00:00"}],"events":[],"event_summary":{},"paper_claims":[],"inbound_citations":{"count":0,"internal_anchor_count":0,"sample":[]},"formal_canon":{"evidence_count":0,"sample":[],"anchors":[]},"links":{"html":"https://pith.science/pith/WQ6E2A7SS6ZZNGCMWUEZL73DB3","json":"https://pith.science/pith/WQ6E2A7SS6ZZNGCMWUEZL73DB3.json","graph_json":"https://pith.science/api/pith-number/WQ6E2A7SS6ZZNGCMWUEZL73DB3/graph.json","events_json":"https://pith.science/api/pith-number/WQ6E2A7SS6ZZNGCMWUEZL73DB3/events.json","paper":"https://pith.science/paper/WQ6E2A7S"},"agent_actions":{"view_html":"https://pith.science/pith/WQ6E2A7SS6ZZNGCMWUEZL73DB3","download_json":"https://pith.science/pith/WQ6E2A7SS6ZZNGCMWUEZL73DB3.json","view_paper":"https://pith.science/paper/WQ6E2A7S","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=1501.05863&json=true","fetch_graph":"https://pith.science/api/pith-number/WQ6E2A7SS6ZZNGCMWUEZL73DB3/graph.json","fetch_events":"https://pith.science/api/pith-number/WQ6E2A7SS6ZZNGCMWUEZL73DB3/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/WQ6E2A7SS6ZZNGCMWUEZL73DB3/action/timestamp_anchor","attest_storage":"https://pith.science/pith/WQ6E2A7SS6ZZNGCMWUEZL73DB3/action/storage_attestation","attest_author":"https://pith.science/pith/WQ6E2A7SS6ZZNGCMWUEZL73DB3/action/author_attestation","sign_citation":"https://pith.science/pith/WQ6E2A7SS6ZZNGCMWUEZL73DB3/action/citation_signature","submit_replication":"https://pith.science/pith/WQ6E2A7SS6ZZNGCMWUEZL73DB3/action/replication_record"}},"created_at":"2026-05-18T02:17:54.269264+00:00","updated_at":"2026-05-18T02:17:54.269264+00:00"}