Water is, of course, a fascinating and important substance. For such a simple molecule, its
condensed phase properties are surprisingly complex. Here we might mention the many …

The CHARMM27 all‐atom force field for nucleic acids represents a highly optimized model
for investigations of nucleic acids via empirical force field calculations. The force field …

The ability of simple potential functions to reproduce accurately the density of liquid water
from− 37 to 100° C at 1 to 10 000 atm has been further explored. The result is the five-site …

Water and silicon are chemically dissimilar substances with common physical properties.
Their liquids display a temperature of maximum density, increased diffusivity on …

The geometries and vibrational frequencies of the water monomer and dimer are calculated
using the MP2 method and density functional theory (DFT). The DFT calculations are carried …

Empirical force field‐based studies of biological macromolecules are becoming a common
tool for investigating their structure–activity relationships at an atomic level of detail. Such …

Despite long study, a molecular picture of the mechanism of water reorientation is still
lacking. Using numerical simulations, we find support for a pathway in which the rotating …

We detail and considerably extend the analysis recently presented in Science 2006, 311,
832− 835 of the molecular mechanism of water reorientation based on molecular dynamics …

Given the importance of water and its welldiscussed anomalies, there are a large number of
monographs, 1-4 reviews, 5, 6 and even popular literature7 that cover a much broader …

A current emphasis in empirical force fields is on the development of potential functions that
explicitly treat electronic polarizability. In the present article, the commonly used …