{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2015:IVQBHBVKZRRWV2NQTIQN7UAUGY","short_pith_number":"pith:IVQBHBVK","canonical_record":{"source":{"id":"1504.03639","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2015-04-14T17:49:00Z","cross_cats_sorted":["cond-mat.mtrl-sci","cond-mat.soft","physics.bio-ph","physics.comp-ph"],"title_canon_sha256":"e6ce935b1dd41e7c55c9f2629c3d4c1a8ee5689727d9349ad520d7e20b7d9283","abstract_canon_sha256":"1d4878492001c6f901957ef9c2174dc128308138b95a54bd336be8385c938118"},"schema_version":"1.0"},"canonical_sha256":"45601386aacc636ae9b09a20dfd01436338f12646d1024bd68dcfc3e23a519b5","source":{"kind":"arxiv","id":"1504.03639","version":1},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1504.03639","created_at":"2026-05-18T02:18:50Z"},{"alias_kind":"arxiv_version","alias_value":"1504.03639v1","created_at":"2026-05-18T02:18:50Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1504.03639","created_at":"2026-05-18T02:18:50Z"},{"alias_kind":"pith_short_12","alias_value":"IVQBHBVKZRRW","created_at":"2026-05-18T12:29:25Z"},{"alias_kind":"pith_short_16","alias_value":"IVQBHBVKZRRWV2NQ","created_at":"2026-05-18T12:29:25Z"},{"alias_kind":"pith_short_8","alias_value":"IVQBHBVK","created_at":"2026-05-18T12:29:25Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2015:IVQBHBVKZRRWV2NQTIQN7UAUGY","target":"record","payload":{"canonical_record":{"source":{"id":"1504.03639","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2015-04-14T17:49:00Z","cross_cats_sorted":["cond-mat.mtrl-sci","cond-mat.soft","physics.bio-ph","physics.comp-ph"],"title_canon_sha256":"e6ce935b1dd41e7c55c9f2629c3d4c1a8ee5689727d9349ad520d7e20b7d9283","abstract_canon_sha256":"1d4878492001c6f901957ef9c2174dc128308138b95a54bd336be8385c938118"},"schema_version":"1.0"},"canonical_sha256":"45601386aacc636ae9b09a20dfd01436338f12646d1024bd68dcfc3e23a519b5","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T02:18:50.324208Z","signature_b64":"JqaofQzdNh7UORU5AasDZ94pm3L8gEaZRO7AVVHFpOfUZOFc6urYd4tz50TjNc52U/VwVMBZh1dpWrJTFlIzAg==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"45601386aacc636ae9b09a20dfd01436338f12646d1024bd68dcfc3e23a519b5","last_reissued_at":"2026-05-18T02:18:50.323556Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T02:18:50.323556Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"1504.03639","source_version":1,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-05-18T02:18:50Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"+CuPP225JAmDpsfU/WVtOJmwz8mMkGa8WYAeX9vO6QWqom9sEHI8EiZmibEae+8CgZU3PK36Im5VqultXSshDw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-06-08T18:11:29.180784Z"},"content_sha256":"63572be6d13686c6918c169d382b932fbbc47459f6bbb4c6fe8ea8d922324beb","schema_version":"1.0","event_id":"sha256:63572be6d13686c6918c169d382b932fbbc47459f6bbb4c6fe8ea8d922324beb"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2015:IVQBHBVKZRRWV2NQTIQN7UAUGY","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Efficient \"on-the-fly\" calculation of Raman spectra from \\textit{ab-initio} molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mtrl-sci","cond-mat.soft","physics.bio-ph","physics.comp-ph"],"primary_cat":"physics.chem-ph","authors_text":"Pouya Partovi-Azar, Thomas D. K\\\"uhne","submitted_at":"2015-04-14T17:49:00Z","abstract_excerpt":"We present a computational method to accurately calculate Raman spectra from first principles with an at least one order of magnitude higher efficiency. This scheme thus allows to routinely calculate finite-temperature Raman spectra \"on-the-fly\" by means of \\textit{ab-initio} molecular dynamics simulations. To demonstrate the predictive power of this approach we investigate the effect of hydrophobic and hydrophilic solutes in water solution on the infrared and Raman spectra."},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1504.03639","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":""},"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"},"verdict_id":null},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-05-18T02:18:50Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"P5kxD+ilT6u29cs56jj+Pgwbe5xfr/aGe++eNhey9Y/9HT2Yvhdz2U7cl1LGq4N/9lkioYB3hj/3o7VYGNnXDQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-06-08T18:11:29.181164Z"},"content_sha256":"c29f6d5a5ed6a73936c951678033f492a68b0db7beb5d5567e493dc8edb11b35","schema_version":"1.0","event_id":"sha256:c29f6d5a5ed6a73936c951678033f492a68b0db7beb5d5567e493dc8edb11b35"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/IVQBHBVKZRRWV2NQTIQN7UAUGY/bundle.json","state_url":"https://pith.science/pith/IVQBHBVKZRRWV2NQTIQN7UAUGY/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/IVQBHBVKZRRWV2NQTIQN7UAUGY/bundle.json","status":"primary"}],"public_keys":[{"key_id":"pith-v1-2026-05","algorithm":"ed25519","format":"raw","public_key_b64":"stVStoiQhXFxp4s2pdzPNoqVNBMojDU/fJ2db5S3CbM=","public_key_hex":"b2d552b68890857171a78b36a5dccf368a953413288c353f7c9d9d6f94b709b3","fingerprint_sha256_b32_first128bits":"RVFV5Z2OI2J3ZUO7ERDEBCYNKS","fingerprint_sha256_hex":"8d4b5ee74e4693bcd1df2446408b0d54","rotates_at":null,"url":"https://pith.science/pith-signing-key.json","notes":"Pith uses this Ed25519 key to sign canonical record SHA-256 digests. Verify with: ed25519_verify(public_key, message=canonical_sha256_bytes, signature=base64decode(signature_b64))."}],"merge_version":"pith-open-graph-merge-v1","built_at":"2026-06-08T18:11:29Z","links":{"resolver":"https://pith.science/pith/IVQBHBVKZRRWV2NQTIQN7UAUGY","bundle":"https://pith.science/pith/IVQBHBVKZRRWV2NQTIQN7UAUGY/bundle.json","state":"https://pith.science/pith/IVQBHBVKZRRWV2NQTIQN7UAUGY/state.json","well_known_bundle":"https://pith.science/.well-known/pith/IVQBHBVKZRRWV2NQTIQN7UAUGY/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2015:IVQBHBVKZRRWV2NQTIQN7UAUGY","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":"1d4878492001c6f901957ef9c2174dc128308138b95a54bd336be8385c938118","cross_cats_sorted":["cond-mat.mtrl-sci","cond-mat.soft","physics.bio-ph","physics.comp-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2015-04-14T17:49:00Z","title_canon_sha256":"e6ce935b1dd41e7c55c9f2629c3d4c1a8ee5689727d9349ad520d7e20b7d9283"},"schema_version":"1.0","source":{"id":"1504.03639","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1504.03639","created_at":"2026-05-18T02:18:50Z"},{"alias_kind":"arxiv_version","alias_value":"1504.03639v1","created_at":"2026-05-18T02:18:50Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1504.03639","created_at":"2026-05-18T02:18:50Z"},{"alias_kind":"pith_short_12","alias_value":"IVQBHBVKZRRW","created_at":"2026-05-18T12:29:25Z"},{"alias_kind":"pith_short_16","alias_value":"IVQBHBVKZRRWV2NQ","created_at":"2026-05-18T12:29:25Z"},{"alias_kind":"pith_short_8","alias_value":"IVQBHBVK","created_at":"2026-05-18T12:29:25Z"}],"graph_snapshots":[{"event_id":"sha256:c29f6d5a5ed6a73936c951678033f492a68b0db7beb5d5567e493dc8edb11b35","target":"graph","created_at":"2026-05-18T02:18:50Z","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 present a computational method to accurately calculate Raman spectra from first principles with an at least one order of magnitude higher efficiency. This scheme thus allows to routinely calculate finite-temperature Raman spectra \"on-the-fly\" by means of \\textit{ab-initio} molecular dynamics simulations. To demonstrate the predictive power of this approach we investigate the effect of hydrophobic and hydrophilic solutes in water solution on the infrared and Raman spectra.","authors_text":"Pouya Partovi-Azar, Thomas D. K\\\"uhne","cross_cats":["cond-mat.mtrl-sci","cond-mat.soft","physics.bio-ph","physics.comp-ph"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2015-04-14T17:49:00Z","title":"Efficient \"on-the-fly\" calculation of Raman spectra from \\textit{ab-initio} molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1504.03639","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":"sha256:63572be6d13686c6918c169d382b932fbbc47459f6bbb4c6fe8ea8d922324beb","target":"record","created_at":"2026-05-18T02:18:50Z","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":"1d4878492001c6f901957ef9c2174dc128308138b95a54bd336be8385c938118","cross_cats_sorted":["cond-mat.mtrl-sci","cond-mat.soft","physics.bio-ph","physics.comp-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2015-04-14T17:49:00Z","title_canon_sha256":"e6ce935b1dd41e7c55c9f2629c3d4c1a8ee5689727d9349ad520d7e20b7d9283"},"schema_version":"1.0","source":{"id":"1504.03639","kind":"arxiv","version":1}},"canonical_sha256":"45601386aacc636ae9b09a20dfd01436338f12646d1024bd68dcfc3e23a519b5","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"45601386aacc636ae9b09a20dfd01436338f12646d1024bd68dcfc3e23a519b5","first_computed_at":"2026-05-18T02:18:50.323556Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-18T02:18:50.323556Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"JqaofQzdNh7UORU5AasDZ94pm3L8gEaZRO7AVVHFpOfUZOFc6urYd4tz50TjNc52U/VwVMBZh1dpWrJTFlIzAg==","signature_status":"signed_v1","signed_at":"2026-05-18T02:18:50.324208Z","signed_message":"canonical_sha256_bytes"},"source_id":"1504.03639","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:63572be6d13686c6918c169d382b932fbbc47459f6bbb4c6fe8ea8d922324beb","sha256:c29f6d5a5ed6a73936c951678033f492a68b0db7beb5d5567e493dc8edb11b35"],"state_sha256":"213422af39bfee96da67f2033c4df816dacc49356c984e5bc34253dde05ea53b"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"TuXHLA+aXAoXdZp4uhYqxW857z/Bxn0ErnB+n1obCDLXMlF5l4jkDBSlVL5dGvqzUq+AmK53ugKLNf9r0cutDw==","signed_message":"bundle_sha256_bytes","signed_at":"2026-06-08T18:11:29.183670Z","bundle_sha256":"ecf78b9aa036c9844fd27de02e70ed2fd6b74df72674f10b9f74c9b4464ad911"}}