Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations
J. Chem. Theory Comput. 12 (2016)
Analysis of pair distribution functions and hydration free energies of halogenated benzenes provides a microscopic explanation why “point charge”-based representations with off-site charges fail in reproducing thermodynamic properties of the sigma-hole.
@article{El_Hage_2016, title={Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations}, volume={12}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.6b00202}, DOI={10.1021/acs.jctc.6b00202}, number={7}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={El Hage, Krystel and Bereau, Tristan and Jakobsen, Sofie and Meuwly, Markus}, year={2016}, month=jun, pages={3008–3019} }
