A Benchmark Protocol for DFT Approaches and Data-Driven Models for Halide-Water Clusters.

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

SUBMITTER: Rodriguez-Segundo R 

PROVIDER: S-EPMC8924895 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature