This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …

The dipole moment of the gas phase water monomer is 1.85 D. When solvated in bulk water,
the dipole moment of an individual water molecule is observed to be enhanced to the much …

As two stable hydrogen isotopes, protium and deuterium show magnified isotope effects in
physicochemical properties due to the significantly varied atomic masses. In this work …

The sequential quantum mechanics/molecular mechanics (S-QM/MM) method efficiently
computes solvent effects on the electronic properties of solutes. The protocol involves two …

A systematic procedure based on the sequential Monte Carlo quantum mechanics (S-
MC/QM) methodology has been used to obtain hydrogen bond strength and structures in …

Solvation effects can have a tremendous influence on chemical reactions. However, precise
quantum chemistry calculations are most often done either in vacuum neglecting the role of …

The sequential Monte Carlo quantum mechanics methodology is used to obtain the solvent
effects on the Stokes shift of acetone in water. One of the great advantages of this …

There is a continuous search for theoretical methods that are able to describe the effects of
the liquid environment on molecular systems. Different methods emphasize different …

Sequential Monte Carlo/Quantum Mechanical (S-MC/QM) calculations of the dipole moment
of liquid water using extensive and different quantum chemical methods and statistically …

Solute-solvent interactions and deprotonation effects have been related to second-order
nonlinear optical response modulators. This work takes advantage of sequential Monte …