Almost 50 years have passed from the first computer simulations of water, and a large
number of molecular models have been proposed since then to elucidate the unique …

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 …

Much interest has been evinced on the properties of weakly bound van der Waals
complexes of π-systems because of their utility in diverse fields (Figure 1). 1-14 Theoretical …

A full-dimensional potential energy function (MB-pol) for simulations of water from the dimer
to bulk phases is developed entirely from “first principles” by building upon the many-body …

The MB-pol full-dimensional water potential introduced in the first two papers of this series
[J. Chem. Theory Comput. 2013, 9, 5395 and J. Chem. Theory Comput. 2014, 10, 1599] is …

An understanding of electron-initiated processes in aqueous systems and the subsequent
radical chemistry these processes induce is significant in such diverse fields as waste …

Clusters of water molecules are held together by hydrogen bonding networks. These
networks are differentiated by the participation of the individual water molecules in the …

Vibrational spectroscopy is a powerful technique to probe the structure and dynamics of
water. However, deriving an unambiguous molecular-level interpretation of the experimental …

For (H2O) n where n= 1–10, we used a scheme combining molecular dynamics sampling
with high level ab initio calculations to locate the global and many low lying local minima for …

We present improvements on our previous approaches for calculating vibrational
spectroscopy observables for the OH stretch region of dilute HOD in liquid D2O. These …