{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2009:B67DC2ZZFYDZVQKNRNRJ43UUJ3","short_pith_number":"pith:B67DC2ZZ","schema_version":"1.0","canonical_sha256":"0fbe316b392e079ac14d8b629e6e944ed4e4e8d4520f5790bd1a5cc57a497fe4","source":{"kind":"arxiv","id":"0906.4077","version":2},"attestation_state":"computed","paper":{"title":"Ab initio molecular dynamics calculations of ion hydration free energies","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.soft","physics.chem-ph"],"primary_cat":"cond-mat.stat-mech","authors_text":"Anatole O. von Lilienfeld, Kevin Leung, Susan B. Rempe","submitted_at":"2009-06-22T19:27:42Z","abstract_excerpt":"We apply ab initio molecular dynamics (AIMD) methods in conjunction with the thermodynamic integration or \"lambda-path\" technique to compute the intrinsic hydration free energies of Li+, Cl-, and Ag+ ions. Using the Perdew-Burke-Ernzerhof functional, adapting methods developed for classical force field applications, and with consistent assumptions about surface potential (phi) contributions, we obtain absolute AIMD hydration free energies (Delta G(hyd)) within a few kcal/mol, or better than 4%, of Tissandier 's [J. Phys. Chem. A 102, 7787 (1998)] experimental values augmented with the SPC/E wa"},"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":"0906.4077","kind":"arxiv","version":2},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.stat-mech","submitted_at":"2009-06-22T19:27:42Z","cross_cats_sorted":["cond-mat.soft","physics.chem-ph"],"title_canon_sha256":"5f8a8dbe51806c89cd213f9656d9b80cb2a6f48016c5e6cb1b8fa36dcad2457b","abstract_canon_sha256":"0c3d11839e1788ed54478d0782720d918561536a40fbb55b93f8edb9066f6ff6"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T04:40:34.126675Z","signature_b64":"4jku78V2vQPvQEW4wUCRnAIjX3OytXG4W0Va3fjpyD5oIZnD3OOfX3Rfp9R71id1fhsVfn8b8LJ0GC0gkHsKAw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"0fbe316b392e079ac14d8b629e6e944ed4e4e8d4520f5790bd1a5cc57a497fe4","last_reissued_at":"2026-05-18T04:40:34.126182Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T04:40:34.126182Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Ab initio molecular dynamics calculations of ion hydration free energies","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.soft","physics.chem-ph"],"primary_cat":"cond-mat.stat-mech","authors_text":"Anatole O. von Lilienfeld, Kevin Leung, Susan B. Rempe","submitted_at":"2009-06-22T19:27:42Z","abstract_excerpt":"We apply ab initio molecular dynamics (AIMD) methods in conjunction with the thermodynamic integration or \"lambda-path\" technique to compute the intrinsic hydration free energies of Li+, Cl-, and Ag+ ions. Using the Perdew-Burke-Ernzerhof functional, adapting methods developed for classical force field applications, and with consistent assumptions about surface potential (phi) contributions, we obtain absolute AIMD hydration free energies (Delta G(hyd)) within a few kcal/mol, or better than 4%, of Tissandier 's [J. Phys. Chem. A 102, 7787 (1998)] experimental values augmented with the SPC/E wa"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"0906.4077","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":"0906.4077","created_at":"2026-05-18T04:40:34.126261+00:00"},{"alias_kind":"arxiv_version","alias_value":"0906.4077v2","created_at":"2026-05-18T04:40:34.126261+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.0906.4077","created_at":"2026-05-18T04:40:34.126261+00:00"},{"alias_kind":"pith_short_12","alias_value":"B67DC2ZZFYDZ","created_at":"2026-05-18T12:25:58.837520+00:00"},{"alias_kind":"pith_short_16","alias_value":"B67DC2ZZFYDZVQKN","created_at":"2026-05-18T12:25:58.837520+00:00"},{"alias_kind":"pith_short_8","alias_value":"B67DC2ZZ","created_at":"2026-05-18T12:25:58.837520+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/B67DC2ZZFYDZVQKNRNRJ43UUJ3","json":"https://pith.science/pith/B67DC2ZZFYDZVQKNRNRJ43UUJ3.json","graph_json":"https://pith.science/api/pith-number/B67DC2ZZFYDZVQKNRNRJ43UUJ3/graph.json","events_json":"https://pith.science/api/pith-number/B67DC2ZZFYDZVQKNRNRJ43UUJ3/events.json","paper":"https://pith.science/paper/B67DC2ZZ"},"agent_actions":{"view_html":"https://pith.science/pith/B67DC2ZZFYDZVQKNRNRJ43UUJ3","download_json":"https://pith.science/pith/B67DC2ZZFYDZVQKNRNRJ43UUJ3.json","view_paper":"https://pith.science/paper/B67DC2ZZ","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=0906.4077&json=true","fetch_graph":"https://pith.science/api/pith-number/B67DC2ZZFYDZVQKNRNRJ43UUJ3/graph.json","fetch_events":"https://pith.science/api/pith-number/B67DC2ZZFYDZVQKNRNRJ43UUJ3/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/B67DC2ZZFYDZVQKNRNRJ43UUJ3/action/timestamp_anchor","attest_storage":"https://pith.science/pith/B67DC2ZZFYDZVQKNRNRJ43UUJ3/action/storage_attestation","attest_author":"https://pith.science/pith/B67DC2ZZFYDZVQKNRNRJ43UUJ3/action/author_attestation","sign_citation":"https://pith.science/pith/B67DC2ZZFYDZVQKNRNRJ43UUJ3/action/citation_signature","submit_replication":"https://pith.science/pith/B67DC2ZZFYDZVQKNRNRJ43UUJ3/action/replication_record"}},"created_at":"2026-05-18T04:40:34.126261+00:00","updated_at":"2026-05-18T04:40:34.126261+00:00"}