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 …

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 …

The anion redox reaction in high‐energy‐density cathode materials such as Li‐excess
layered oxides suffers from voltage/capacity fadings due to irreversible structural instability …

An obstacle to obtaining vibrational frequencies of large molecules via second-order Møller—
Plesset (MP2) theory has been the need to store transformed electron repulsion integral …

The average dipole moment of a water molecule in the condensed phase is enhanced by
around 40 percent relative to that of an isolated monomer. This enhancement results from …

The magnitudes of the two‐through six‐body energy terms and their contribution to the
interaction energy of small ring water clusters (n= 2–6) are computed at the Hartree–Fock …

The relative influence of thermal and quantum fluctuations on the proton transfer properties
of the charged water complexes H5O2+ and H3O2− was investigated with the use of ab …

The optimal structures and harmonic vibrational frequencies of cyclic water clusters,(H2O) n,
have been determined at the Hartree–Fock (for n= 2–6) and second order perturbation …

Extensive ab initio calculations have been performed using the 6-31G (d, p) and 6-311++ G
(2d, 2p) basis sets for several possible structures of water clusters (H2O) n, n= 8− 20. It is …

An ab initio molecular dynamics simulation of liquid water has been performed using density
functional theory in the Kohn–Sham formulation and a plane wave basis set to determine the …