A joint computational and experimental effort was directed towards the understanding of
large solid water clusters. The computations included structure optimizations and …

We present benchmark calculations of vertical electron detachment energies (VDEs) for
various conformers of, using both wave function and density functional methods, in …

We present a new discrete model to identify the most stable networks in polyhedral water
clusters. The model relies on the screening of the energy of the local network based on the …

Water aggregates allow for numerous configurations due to different distributions of
hydrogen bonds. The total number of possible hydrogen‐bond networks is very large even …

Quantum-chemical calculations of a variety of water clusters with eight, ten and twelve
molecules were performed, as well as for selected clusters with up to 22 water molecules …

The results of molecular dynamics simulations of a (001) methane clathrate hydrate surface
interfaced with methane gas involving 2944 water and 512 methane molecules are reported …

We provide a detailed study of hydrogen bonding arrangements, relative stability, residual
entropy, and an analysis of the many-body effects in the (H 2 O) 20 (D-cage),(H 2 O) 24 (T …

Water is a unique substance. Most small molecules (nitrogen, oxygen, carbon dioxide,
methane, eg,) exist only as gases under ambient conditions. In contrast, water is commonly …

The structure and dynamics of water confined inside a polyoxomolybdate molecular cluster
[{(Mo) Mo5O21 (H2O) 6} 12 {Mo2O4 (SO4)} 30] 72–metal oxide nanocapsule have been …

The hydrogen bonds and their networks in the water clusters (H2O) 20 and (H2O) 25 are
characterized using the charge-transfer and dispersion terms for every pair of water …