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 …

Simplified classical water models are currently an indispensable component in practical
atomistic simulations. Yet, despite several decades of intense research, these models are …

Selected thermodynamic and physical characteristics of ions were compared in relation to
their permeation ability during membrane filtration. The characteristics analyzed included …

Classical 3-point rigid water models are most widely used due to their computational
efficiency. Recently, we introduced a new approach to constructing classical rigid water …

The aerobic rotational membrane system (ARMS) is one of the water recovery and recycling
processes considered for use during long space missions. The ARMS effluent contains high …

For meaningful theoretical studies of biomolecular systems, it is necessary to have potential
energy functions providing a realistic and accurate representation of both the microscopic …

We have carried out first-principles Born–Oppenheimer molecular dynamics (BOMD)
simulations of heavy water using density functional theory in conjunction with either …

The entire ultraviolet-visible absorption spectrum of benzophenone in water is studied and
compared with the same spectrum in gas phase. Five transitions are considered, and the …

Understanding polarization effects in condensed phases, like liquids and solutions, requires
computational methods that can accurately predict dipole moments and energy of polarized …

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