The re-emergence of chemical weapons as a global threat in hands of terrorist groups,
together with an increasing number of pesticides intoxications and environmental …

Supermolecular calculations that treat both the solute and the solvent quantum-
mechanically are performed to analyze the solvatochromism of the first emission transition of …

We examine the spectroscopic red shifts that occur when benzene is dissolved in (liquid)
benzene, in cyclohexane, in carbon tetrachloride, and in water. For this we develop a mixed …

A combined quantum mechanics/molecular mechanics (QM/MM) method is described,
where the polarization between the solvent and solute is accounted for using a self …

An efficient and accurate electronic structure method for clusters of weakly interacting
molecules has been proposed, on the basis of the pair-interaction method of Kitaura et al …

The entire ultraviolet-visible absorption spectrum of benzophenone in water is studied and
compared with the same spectrum in gas phase. Five transitions are considered, and the …

The sequential quantum mechanics/molecular mechanics (S-QM/MM) method efficiently
computes solvent effects on the electronic properties of solutes. The protocol involves two …

We present an extension of the frozen-density embedding (FDE) scheme within density-
functional theory [TA Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993)] that can …

A systematic procedure based on the sequential Monte Carlo quantum mechanics (S-
MC/QM) methodology has been used to obtain hydrogen bond strength and structures in …

The analysis of solvent effects on the fluorescence and nonlinear optical (NLO) response of
thieno [3, 4-b] pyrazine was performed using the sequential Monte Carlo/Quantum …