{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Rodriguez-Segundo R"],"funding":["Ministry of Economy, Industry and Competitiveness","Ministerio de ciencia e innovacion, Spain","European Cooperation in Science and Technology"],"pagination":["1654"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC8924895"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["27(5)"],"pubmed_abstract":["Dissolved ions in aqueous media are ubiquitous in many physicochemical processes, with a direct impact on research fields, such as chemistry, climate, biology, and industry. Ions play a crucial role in the structure of the surrounding network of water molecules as they can either weaken or strengthen it. Gaining a thorough understanding of the underlying forces from small clusters to bulk solutions is still challenging, which motivates further investigations. Through a systematic analysis of the interaction energies obtained from high-level electronic structure methodologies, we assessed various dispersion-corrected density functional approaches, as well as ab initio-based data-driven potential models for halide ion-water clusters. We introduced an active learning scheme to automate the ge"],"journal":["Molecules (Basel, Switzerland)"],"pubmed_title":["A Benchmark Protocol for DFT Approaches and Data-Driven Models for Halide-Water Clusters."],"pmcid":["PMC8924895"],"funding_grant_id":["FIS2017-83157-P","PID2020-114654GD-I00","Cost action: CA18212(MD-GAS)","IND2017/AMB-7696"],"pubmed_authors":["Prosmiti R","Rodriguez-Segundo R","Arismendi-Arrieta DJ"],"additional_accession":[]},"is_claimable":false,"name":"A Benchmark Protocol for DFT Approaches and Data-Driven Models for Halide-Water Clusters.","description":"Dissolved ions in aqueous media are ubiquitous in many physicochemical processes, with a direct impact on research fields, such as chemistry, climate, biology, and industry. Ions play a crucial role in the structure of the surrounding network of water molecules as they can either weaken or strengthen it. Gaining a thorough understanding of the underlying forces from small clusters to bulk solutions is still challenging, which motivates further investigations. Through a systematic analysis of the interaction energies obtained from high-level electronic structure methodologies, we assessed various dispersion-corrected density functional approaches, as well as ab initio-based data-driven potential models for halide ion-water clusters. We introduced an active learning scheme to automate the ge","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Mar","modification":"2025-04-19T00:51:42.878Z","creation":"2025-04-07T11:45:45.745Z"},"accession":"S-EPMC8924895","cross_references":{"pubmed":["35268757"],"doi":["10.3390/molecules27051654"]}}