What is the Optimal Dipole Moment for Nonpolarizable Models of Liquids?

ABSTRACT: In classical nonpolarizable models, electrostatic interactions are usually described by assigning fixed partial charges to interaction sites. Despite the multitude of methods and theories proposed over the years for partial charge assignment, a fundamental question remains─what is the correct degree of polarization that a fixed-charge model should possess to provide the best balance of interactions (including induction effects) and yield the best description of the potential energy surface of a liquid phase? We address this question by approaching it from two separate and independent viewpoints: the QUantum mechanical BEspoke (QUBE) approach, which assigns bespoke force field parameters for individual molecules from ab initio calculations with minimal empirical fitting, and the Pola

SUBMITTER: Jorge M 

PROVIDER: S-EPMC10061682 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature