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 …

Explicit solvent molecular dynamics free energy perturbation simulations were performed to
predict absolute solvation free energies of 239 diverse small molecules. We use OPLS2. 0 …

Organic electrode materials have been widely applied in rechargeable Li, Na, and K
batteries. However, one of the key scientific issues—the influence of Li+, Na+, and K+ ions …

Molecular density functional theory (MDFT) offers an efficient implicit-solvent method to
estimate molecule solvation free-energies, whereas conserving a fully molecular …

The reliability of long-term safety assessments of radioactive waste repositories can be
improved by a molecular-level knowledge of the geochemical processes onto clay minerals …

Type II porous liquids, comprising intrinsically porous molecules dissolved in a liquid
solvent, potentially combine the adsorption properties of porous adsorbents with the …

We present a theoretical/computational framework for accurate calculation of hydration free
energies of ionized molecular species. The method is based on a molecular theory, 3D …

The phase equilibria and phase diagrams of salt-water systems constitute the theoretical
basis for chemical industry of inorganic salts. The fundamental studies on the phase …

Three-dimensional implementations of liquid-state theories offer an efficient alternative to
computer simulations for the atomic-level description of aqueous solutions in complex …

The epidermal growth factor receptor (EGFR) is a member of the receptor tyrosine kinase
family that plays a role in multiple cellular processes. Activation of EGFR requires binding of …