During the past decade, computer simulations based on a quantum‐mechanical description
of the interactions between electrons and between electrons and atomic nuclei have …

In general, fabrication of well-defined organic nanowires or nanobelts with controllable size
and morphology is not as advanced as for their inorganic counterparts. Whereas inorganic …

A method of description of the chemical bonding combining the compactness and intuitive
simplicity of Lewis theory with the flexibility and generality of canonical molecular orbital …

Testing of the commonly used hybrid density functional B3LYP with the 6-31G (d), 6-31G (d,
p), and 6-31+ G (d, p) basis sets has been carried out for 622 neutral, closed-shell organic …

We suggest a new contraction of the basis sets associated with the Hay-Wadt relativistic
effective core potentials (RECPs) for the main group and transition metal atoms. These …

The hybrid meta density functionals M05-2X and M06-2X have been shown to provide broad
accuracy for main group chemistry. In the present article we make the functional form more …

The electrophilic/nucleophilic character of a series of captodative (CD) ethylenes involved in
polar cycloaddition reactions has been studied using DFT methods at the B3LYP/6-31G (d) …

The design of new enzymes for reactions not catalysed by naturally occurring biocatalysts is
a challenge for protein engineering and is a critical test of our understanding of enzyme …

The π→ π* transitions of more than 100 organic dyes from the major classes of
chromophores (quinones, diazo,...) have been investigated using a Time-Dependent …

IR and Raman (parallel-and perpendicular-polarized) spectra in the OH stretch region for
liquid water were measured some years ago, but their interpretation is still controversial. In …