{"doi":"10.1039/d0cp04207b","title":"Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations","abstract":"Inspired by the analysis of Kohn-Sham energy densities by Nakai and coworkers, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations. Using ethylene-tetrafluoroethylene and oxyluciferin-water complexes as examples, distinctive distribution patterns were demonstrated for the excitation energy densities of local excitations (within a molecular fragment) and charge-transfer excitations (between molecular fragments). It also provided a simple way to compute the effective energy of both hot carriers (particle and hole) from charge-transfer excitations via an integration of the excitation energy density over the donor and acceptor grid points.","journal":"Physical Chemistry Chemical Physics","year":2020,"id":79805,"datarank":0.0,"base_score":0.0,"endowment":0.0,"self_citation_contribution":0.0,"citation_network_contribution":0.0,"self_endowment_contribution":0.0,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":16,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9476,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2020-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":399421,"name":"Junjie Yang","orcid":"0000-0002-6726-6538","position":1,"is_corresponding":false},{"id":400845,"name":"Jingheng Deng","orcid":null,"position":2,"is_corresponding":false},{"id":399423,"name":"Yuezhi Mao","orcid":"0000-0001-5362-4333","position":3,"is_corresponding":false},{"id":399424,"name":"Qin Wu","orcid":"0000-0001-6350-6672","position":4,"is_corresponding":false},{"id":311990,"name":"Zhibo Yang","orcid":"0000-0003-0370-7450","position":5,"is_corresponding":false},{"id":399425,"name":"Bin Wang","orcid":"0000-0001-8246-1422","position":6,"is_corresponding":false},{"id":399426,"name":"Christine M. Aikens","orcid":"0000-0002-0854-7997","position":7,"is_corresponding":false},{"id":399427,"name":"WanZhen Liang","orcid":"0000-0002-5931-2901","position":8,"is_corresponding":false},{"id":270761,"name":"Yihan Shao","orcid":"0000-0001-9337-341X","position":9,"is_corresponding":false},{"id":399422,"name":"Zheng Pei","orcid":"0000-0002-1230-4664","position":0,"is_corresponding":true}],"reference_count":112,"raw_metadata":null,"created_at":"2026-07-18T21:50:57.971597Z","pmid":"33216085","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":[]}