{"doi":"10.1021/acs.jpcb.2c06415","title":"Understanding the Solvation Structure of Li-Ion Battery Electrolytes Using DFT-Based Computation and <sup>1</sup>H NMR Spectroscopy","abstract":"H NMR spectra can be used to predict the fraction of tetraglyme involved in the solvation process, with quantitative agreement with solvation fraction predictions from MD simulation snapshots. Overall, our results demonstrate the reliability of a hybrid computational and experimental methodology to understand the solvation structure and hence transport mechanism of LiTFSI-G4 electrolytes in the low concentration region.","journal":"The Journal of Physical Chemistry B","year":2022,"id":264641,"datarank":0.3958585994422889,"base_score":2.639057329615259,"endowment":2.639057329615259,"self_citation_contribution":0.3958585994422889,"citation_network_contribution":0.0,"self_endowment_contribution":0.3958585994422889,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":13,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.953,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2022-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":322376,"name":"David M. Halat","orcid":"0000-0002-0919-1689","position":1,"is_corresponding":false},{"id":922742,"name":"Chao Fang","orcid":"0000-0002-6207-0819","position":2,"is_corresponding":false},{"id":922743,"name":"Darby T. Hickson","orcid":"0000-0002-5133-9755","position":3,"is_corresponding":false},{"id":922744,"name":"Rui Wang","orcid":"0000-0002-4058-9521","position":4,"is_corresponding":false},{"id":511380,"name":"Nitash P. Balsara","orcid":"0000-0002-0106-5565","position":5,"is_corresponding":false},{"id":228307,"name":"Jeffrey A. Reimer","orcid":"0000-0002-4191-3725","position":6,"is_corresponding":false},{"id":922741,"name":"Julia Im","orcid":"0000-0002-6633-2513","position":0,"is_corresponding":true}],"reference_count":34,"raw_metadata":{"citation_network_status":"fetched"},"created_at":"2026-07-19T00:26:41.845195Z","pmid":"36383474","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":[]}