{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2024:G2PEEP3QRZBO6N3EHKWE44FHM2","merge_version":"pith-open-graph-merge-v1","event_count":2,"valid_event_count":2,"invalid_event_count":0,"equivocation_count":0,"current":{"canonical_record":{"metadata":{"abstract_canon_sha256":"6325c68a2dec3ce7924fbd39099d9566bd450eb1fdf77e853811b9b8368f1b55","cross_cats_sorted":["physics.chem-ph"],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"physics.comp-ph","submitted_at":"2024-04-03T20:45:15Z","title_canon_sha256":"0dfc1ff2fa77ddd07dbf0d3e7d315a31a9c80c5e1f5b66f9f14f57614e4c7f86"},"schema_version":"1.0","source":{"id":"2404.03056","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2404.03056","created_at":"2026-07-05T08:04:20Z"},{"alias_kind":"arxiv_version","alias_value":"2404.03056v1","created_at":"2026-07-05T08:04:20Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2404.03056","created_at":"2026-07-05T08:04:20Z"},{"alias_kind":"pith_short_12","alias_value":"G2PEEP3QRZBO","created_at":"2026-07-05T08:04:20Z"},{"alias_kind":"pith_short_16","alias_value":"G2PEEP3QRZBO6N3E","created_at":"2026-07-05T08:04:20Z"},{"alias_kind":"pith_short_8","alias_value":"G2PEEP3Q","created_at":"2026-07-05T08:04:20Z"}],"graph_snapshots":[{"event_id":"sha256:e1a0630cdae84bdc7a0965404cfff3e3448cf74abdbab28bc0ad91f0fd9724c0","target":"graph","created_at":"2026-07-05T08:04:20Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"graph_snapshot":{"author_claims":{"count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","strong_count":0},"builder_version":"pith-number-builder-2026-05-17-v1","claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"integrity":{"available":true,"clean":true,"detectors_run":[],"endpoint":"/pith/2404.03056/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"In computational chemistry, accurately predicting molecular configurations that exhibit specific properties remains a critical challenge. Its intricacies become especially evident in the study of molecular aggregates, where the light-induced functionality is tied to highly structure-dependent electronic couplings between molecules. Here, we present an efficient strategy for the targeted screening of the structural space employing a \"functionality optimization\" technique, in which a chosen descriptor, constrained by the ground state energy expression, is optimized. The chosen algorithmic differ","authors_text":"Anurag Singh, Johannes Greiner, Merle I. S. R\\\"ohr","cross_cats":["physics.chem-ph"],"headline":"","license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"physics.comp-ph","submitted_at":"2024-04-03T20:45:15Z","title":"Functionality Optimization for Singlet Fission Rate Screening in the Full-Dimensional Molecular and Intermolecular Coordinate Space"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2404.03056","kind":"arxiv","version":1},"verdict":{"created_at":null,"id":null,"model_set":{},"one_line_summary":"","pipeline_version":null,"pith_extraction_headline":"","strongest_claim":"","weakest_assumption":""}},"verdict_id":null}}],"author_attestations":[],"timestamp_anchors":[],"storage_attestations":[],"citation_signatures":[],"replication_records":[],"corrections":[],"mirror_hints":[],"record_created":{"event_id":"sha256:b5a9edbc00bf8217add151688f976da8fa6827ca912cae751b4805a1cfb105cc","target":"record","created_at":"2026-07-05T08:04:20Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"attestation_state":"computed","canonical_record":{"metadata":{"abstract_canon_sha256":"6325c68a2dec3ce7924fbd39099d9566bd450eb1fdf77e853811b9b8368f1b55","cross_cats_sorted":["physics.chem-ph"],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"physics.comp-ph","submitted_at":"2024-04-03T20:45:15Z","title_canon_sha256":"0dfc1ff2fa77ddd07dbf0d3e7d315a31a9c80c5e1f5b66f9f14f57614e4c7f86"},"schema_version":"1.0","source":{"id":"2404.03056","kind":"arxiv","version":1}},"canonical_sha256":"369e423f708e42ef37643aac4e70a76687bda8a528f4db86e52a15aae23fcddd","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"369e423f708e42ef37643aac4e70a76687bda8a528f4db86e52a15aae23fcddd","first_computed_at":"2026-07-05T08:04:20.638428Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T08:04:20.638428Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"URg1WaSjXirp6jHWue+dlGNGFZkWO/SA8zDMeHes4UXRbP1zoyDIfOuGYIF+5N7L/1VF7By8L7FtcRh97jYgBA==","signature_status":"signed_v1","signed_at":"2026-07-05T08:04:20.638898Z","signed_message":"canonical_sha256_bytes"},"source_id":"2404.03056","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:b5a9edbc00bf8217add151688f976da8fa6827ca912cae751b4805a1cfb105cc","sha256:e1a0630cdae84bdc7a0965404cfff3e3448cf74abdbab28bc0ad91f0fd9724c0"],"state_sha256":"46d08ec330bcab5bec45e87d43256c4f3317115334e2e61c653b3f5e3c0e2799"}