There has been great progress in develo** machine-learned potential energy surfaces
(PESs) for molecules and clusters with more than 10 atoms. Unfortunately, this number of …

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 …

This review describes selected basics of water in biomolecular recognition. We focus on a
qualitative understanding of the most important physical aspects, how these change in …

We report the first optimum geometries and harmonic vibrational frequencies for the ring
pentamer and several water hexamer (prism, cage, cyclic and two book) at the coupled …

Polarizable force fields are pervasive in the fields of computational chemistry and
biochemistry; however, their empirical or semiempirical nature gives them both weaknesses …

We report MP2 and Coupled Cluster Singles, Doubles, and perturbative Triples [CCSD (T)]
binding energies with basis sets up to pentuple zeta quality for the (H 2 O) m= 2− 6, 8 water …

Ultrafast optical spectroscopy methods, such as transient absorption spectroscopy and 2D
spectroscopy, are widely used across many disciplines. However, these techniques are …

This Review summarizes recent research on vibrational predissociation (VP) of hydrogen-
bonded clusters. Specifically, the focus is on breaking of hydrogen bonds following …

We employ the diffusion Monte Carlo (DMC) method in conjunction with the recently
developed, ab initio-based MB-pol potential energy surface to characterize the ground …

The calculation and characterization of the IR spectrum of liquid water have remained a
challenge for theory. In this paper, we address this challenge using a combination of ab …