The DMol methodology is reviewed with special emphasis on recent developments such as
gradient dependent, or so-called nonlocal, density functionals. Applications to crystalline …

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 …

Water is of the utmost importance for life and technology. However, a genuinely predictive
ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach …

Density functional theory (DFT) has been extensively used to model the properties of water.
Albeit maintaining a good balance between accuracy and efficiency, no density functional …

Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of
materials with an electric dipole that can be switched by external electric fields …

The geometries and vibrational frequencies of the water monomer and dimer are calculated
using the MP2 method and density functional theory (DFT). The DFT calculations are carried …

Charge defects in water created by excess or missing protons appear in the form of solvated
hydronium H3O+ and hydroxyl OH− ions. Using the method of ab initio molecular dynamics …

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 …

Density functional theory (DFT) has been applied to modeling molecular interactions in
water for over three decades. The ubiquity of water in chemical and biological processes …

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 …