While density functional theory (DFT) is perhaps the most used electronic structure theory in
chemistry, many of its practical aspects remain poorly understood. For instance, DFT at the …

To improve the reproducibility of this work, to point out a convergence problem, and to rectify
a somewhat too positive view on the quality of nonself-consistent field (NSCF) calculations …

The structure and physical properties, including rotational constants, characteristic
vibrational temperatures, collision diameter, dipole moment, static polarizability, the energy …

We report the results of the performance of 20 exchange–correlation functionals of density
functional theory (DFT) in the structure (Metal–Oxygen bond length) and energetical …

In order to understand the catalytic activity of small metal clusters as a function of their size,
we have studied the interaction of CH4 with Al4 and Al5 neutral and charged clusters, as …