The integral equation theory (IET) of molecular liquids has been an active area of academic
research in theoretical and computational physical chemistry for over 40 years because it …

Classical density functional theory (DFT) has been routinely used for the characterization of
pore size distribution and specific surface area of porous materials by gas physisorption …

Most chemical engineering processes involve complex multiphase fluid systems, and their
evolution depends on the mechanism by which the inhomogeneous subsystems exchange …

The solvation of hydrophobic solutes in water is special because liquid and gas are almost
at coexistence. In the common hypernetted chain approximation to integral equations, or …

Structural optimizations, classical NVT ensemble, and variational Monte Carlo simulations of
ion Stockmayer clusters parameterized to approximate the Li+(CH 3 NO 2) n (n= 1–20) …

We present a brief review of the classical density functional theory of atomic and molecular
fluids. We focus on the application of the theory to the determination of the solvation …

This thesis focuses on microscopic modelling of solvent effects on ions, molecules, and
chemical reactions in solution by combining the reference interaction site model (RISM) for …

This dissertation reports on the computational physics research in the area of
inhomogeneous fluids. I first discuss the theory background for this work beginning with …

This thesis reports on computational research in two different areas. I first discuss the Min-
protein system found within Escherichia coli. Following this I discuss an extended …