{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2014:DZCQJNPWRRVJ533FJY6V76SAAG","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":"bbfcba05520d59c3a17d300fc915804ba4af91f34986c6762b4ce9b51259e5ba","cross_cats_sorted":[],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2014-12-13T02:23:22Z","title_canon_sha256":"dca78315667ea0428f7ee815406dea8946aa5bb04d312fec39c52807ac236a34"},"schema_version":"1.0","source":{"id":"1412.4180","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1412.4180","created_at":"2026-05-17T23:41:28Z"},{"alias_kind":"arxiv_version","alias_value":"1412.4180v1","created_at":"2026-05-17T23:41:28Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1412.4180","created_at":"2026-05-17T23:41:28Z"},{"alias_kind":"pith_short_12","alias_value":"DZCQJNPWRRVJ","created_at":"2026-05-18T12:28:25Z"},{"alias_kind":"pith_short_16","alias_value":"DZCQJNPWRRVJ533F","created_at":"2026-05-18T12:28:25Z"},{"alias_kind":"pith_short_8","alias_value":"DZCQJNPW","created_at":"2026-05-18T12:28:25Z"}],"graph_snapshots":[{"event_id":"sha256:20e3d6019dc77bd2f39abf180dbb7bc2fbd6063e97da3470e835b072b4c9fca4","target":"graph","created_at":"2026-05-17T23:41:28Z","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"},"paper":{"abstract_excerpt":"We describe a parallel linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM. Forces are obtained using the Hellman-Feynmann relationship, giving continuous gradients, and excellent energy conservation. Utilizing multi-dimensional Gaussian coupling elements fit to CCSD(T)-F12 electronic structure theory, we built a 64-state MS-EVB model designed to study the F + CD3CN -> DF + CD2CN reaction in CD3CN solvent. This approach allows us to build a reactive potential energy surface (PES) whose balanced a","authors_text":"Andrew J. Orr-Ewing, David R. Glowacki, Jeremy N. Harvey","cross_cats":[],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2014-12-13T02:23:22Z","title":"A parallel multistate framework for atomistic non-equilibrium reaction dynamics of solutes in strongly interacting organic solvents"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1412.4180","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:e2a2ba5ace515c3509dc2f4f12aca39c60ea827ef77d0384e4885f9cfb7736a5","target":"record","created_at":"2026-05-17T23:41:28Z","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":"bbfcba05520d59c3a17d300fc915804ba4af91f34986c6762b4ce9b51259e5ba","cross_cats_sorted":[],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2014-12-13T02:23:22Z","title_canon_sha256":"dca78315667ea0428f7ee815406dea8946aa5bb04d312fec39c52807ac236a34"},"schema_version":"1.0","source":{"id":"1412.4180","kind":"arxiv","version":1}},"canonical_sha256":"1e4504b5f68c6a9eef654e3d5ffa4001bd09cd2b550c80286b6740d9c845210d","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"1e4504b5f68c6a9eef654e3d5ffa4001bd09cd2b550c80286b6740d9c845210d","first_computed_at":"2026-05-17T23:41:28.182426Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-17T23:41:28.182426Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"7EX/nlYecbFWVkU7ncc+2cbGYvklB3fu8bslF35CD2/nnNKBRK/G/4iZ/BoBPJf0s+HjzdTajsiliribdH2IDA==","signature_status":"signed_v1","signed_at":"2026-05-17T23:41:28.183172Z","signed_message":"canonical_sha256_bytes"},"source_id":"1412.4180","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:e2a2ba5ace515c3509dc2f4f12aca39c60ea827ef77d0384e4885f9cfb7736a5","sha256:20e3d6019dc77bd2f39abf180dbb7bc2fbd6063e97da3470e835b072b4c9fca4"],"state_sha256":"ab93ba3e28660f691c4149528732ace66dde337ff71c4e8004584ce12a471989"}