{"doi":"10.1021/jp0503718","title":"Time-Dependent Density Functional Theory Description of On-Site Electron Repulsion and Ligand Field Effects in the Optical Spectrum of Hexaaquoruthenium(II) in Solution","abstract":null,"journal":"The Journal of Physical Chemistry B","year":2005,"id":649097,"datarank":0.29188652235829704,"base_score":1.9459101490553132,"endowment":1.9459101490553132,"self_citation_contribution":0.29188652235829704,"citation_network_contribution":0.0,"self_endowment_contribution":0.29188652235829704,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":6,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":null,"is_data_producer":false,"deposit_databanks":null,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":null,"fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":1691978,"name":"Michiel Sprik","orcid":null,"position":1,"is_corresponding":false},{"id":1691976,"name":"Leonardo Bernasconi","orcid":null,"position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"resolved":true,"title":"Time-Dependent Density Functional Theory Description of On-Site Electron Repulsion and Ligand Field Effects in the Optical Spectrum of Hexaaquoruthenium(II) in Solution","abstract":"Time-dependent density functional theory (TDDFT) and density functional-based molecular dynamics were used to simulate the finite temperature t(2g)5 e(g) <-- t(2g)6 absorption band of the Ru2+ hexahydrate coordination complex in aqueous solution. The (1)T1 <-- (1)A1 and (1)T2 <-- (1)A1 molecular term splitting of this transition, which is not accounted for by the Kohn-Sham excitation spectrum, is shown to be satisfactorily reproduced by TDDFT at the BLYP/ALDA level of theory. Comparison to the spectrum of the Ru2+ (H2O)6 complex in vacuo computed by similar density functional classical molecular dynamics methods leads to the observation that bulk solvation has a negligible effect on the position and the shape of the absorption profile.","is_dataset_classified":null,"base_score":1.9459101490553132,"endowment":1.9459101490553132,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"16852507","pmcid":null,"openalex_id":"https://openalex.org/W1992586469","authors":[],"funders":[],"total_grants":0,"fwci":0.9851,"citation_percentile":0.73990363,"influential_citations":0,"citation_trend":[{"year":2023,"count":1}],"oa_status":"closed","license":null,"oa_locations":[{"url":"https://pubs.acs.org/doi/pdf/10.1021/jp0503718","host_type":"publisher"},{"url":"https://doi.org/10.1021/jp0503718","host_type":"journal"},{"url":"https://pubmed.ncbi.nlm.nih.gov/16852507","host_type":"repository"}],"fields_of_study":["Advanced Chemical Physics Studies","Molecular Junctions and Nanostructures","Catalysis and Oxidation Reactions"],"mesh_terms":[],"keywords":["Density functional theory","Time-dependent density functional theory","Spectrum (functional analysis)","Ligand field theory","Ligand (biochemistry)","Electron","Field (mathematics)","Physics","Chemistry","Chemical physics","Materials science","Computational chemistry","Mathematics","Quantum mechanics","Pure mathematics","Spectral line","Biochemistry","Receptor"],"sdg_mappings":[{"sdg_number":0,"sdg_label":"Clean water and sanitation"}],"linked_datasets":[],"clinical_trials":[],"software_tools":[],"database_accessions":[],"source":"live","citation_network_status":"fetched"},"created_at":"2026-08-10T03:17:38.909059Z","pmid":null,"pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}