Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models
Author:
Affiliation:
1. Chemistry and Chemical Biology, University of California Merced, Merced, California 95343, United States
Funder
Basic Energy Sciences
University of California Merced
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c01102
Reference138 articles.
1. Frequency Shifts in the Hydrogen-Bonded OH Stretch in Halide−Water Clusters. The Importance of Charge Transfer
2. Effects of Alkali Metal Halide Salts on the Hydrogen Bond Network of Liquid Water
3. Polarization and charge transfer in the hydration of chloride ions
4. The effects of charge transfer on the aqueous solvation of ions
5. Electric dipole moments of low J states of H2O and D2O
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