A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …

Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …

Theory predicts the water hexamer to be the smallest water cluster with a three-dimensional
hydrogen-bonding network as its minimum energy structure. There are several possible low …

Water radical cations, the crucial intermediates in many aqueous reactions and biochemical
processes, are difficult to investigate experimentally due to their short lifetime and low …

Exploring the potential applications of quantum computers in material design and drug
discovery is attracting more and more attention after quantum advantage has been …

In the canonical supermolecular approach, calculations of interaction energies for molecular
clusters involve a calculation of the whole cluster, which becomes expensive as the cluster …

Most of biological and chemical processes occur in aqueous solution. To consider this
solvent effects, theoretical investigations including explicit water molecules forming clusters …

The cooperative effects of hydrogen bonding in small water clusters (H2O) n (n= 3–6) have
been studied by using the partition of the electronic energy in accordance with the …

Using a newly developed and recently parameterized classical empirical simulation model
for water that involves explicit three-body interactions, we determine the eleven most stable …

A computational study of the water pentamer gas phase conformational space is reported in
this Letter. Forty-four stationary points distributed among 12 structural patterns were located …