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 …

It is a textbook knowledge that charges of the same polarity repel each other. For two
monovalent ions in the gas phase at a close contact this repulsive interaction amounts to …

Alkali (Li+, Na+, K+, Rb+, and Cs+) and halide (F−, Cl−, Br−, and I−) ions play an important
role in many biological phenomena, roles that range from stabilization of biomolecular …

Molecular dynamics simulations of ionic systems require the inclusion of long‐range
electrostatic forces. We propose an expression for the long‐range electrostatic forces based …

Classical molecular dynamics computer simulations have been used to investigate the
thermodynamics and kinetics of sodium chloride association in polarizable water. The …

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 …

Molecular Driving Forces, Second Edition E-book is an introductory statistical
thermodynamics text that describes the principles and forces that drive chemical and …

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

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 …

We developed and implemented a statistical mechanical integral equation theory to
describe the hydration structure of complex molecules. The theory, which is an extension of …