How are water's material properties encoded within the structure of the water molecule? This
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …

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 …

Amber is the collective name for a suite of programs that allow users to carry out molecular
dynamics simulations, particularly on biomolecules. None of the individual programs carries …

Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

An approach is developed to obtain statistical properties similar to those of an infinite bulk
system from computer simulations of a finite cluster. A rigorous theoretical formulation is …

Existing texts on the statistical mechanics of liquids treat only spherical molecules. However,
nearly all fluids of practical interest are composed of non-spherical molecules that are often …

The term hydrophobic interactions denotes the tendency of relatively apolar molecules to
stick together in aqueous solution. These interactions are of importance in many chemical …

Implicit solvent models for biomolecular simulations are reviewed and their underlying
statistical mechanical basis is discussed. The fundamental quantity that implicit models seek …

The complement of molecular theory and experiment in gaining new knowledge and solving
research problems in the biological sciences has been considerably enhanced by the …

We have developed a self-consistent description of an interface between a metal and a
molecular liquid by combination of the density functional theory in the Kohn–Sham …