A new theory of solvent effects on the optical rotations of chiral molecules is presented. The
frequency-dependent electric dipole− magnetic dipole polarizability, βαβ (ν), is calculated …

We propose and implement an alternative approach to the original Car–Parrinello method
where the density matrix elements (instead of the molecular orbitals) are propagated …

Hybrid energy methods such as QM/MM and ONIOM, that combine different levels of theory
into one calculation, have been very successful in describing large systems. Geometry …

A generalization is presented here for a newly developed approach to ab initio molecular
dynamics, where the density matrix is propagated with Gaussian orbitals. Including a …

We present an atomic-orbital formulation of second-order Møller–Plesset (MP2) theory for
periodic systems. Our formulation is shown to have several advantages over the …

In this paper we propose a modification of the exchange functional introduced by Perdew,
Burke, and Ernzerhof, which significantly enlarges the original field of applications. This …

We identify, by dislocation theory and molecular dynamics simulations, possible dislocation
dipoles (5| 7| 7| 5 and 4| 8| 8| 4) as defect nuclei under tension in boron nitride nanotubes …

A methodology for the theoretical evaluation of Raman intensities for a molecule adsorbed
on a metal particle aggregate, possibly in the presence of a solvent, is presented. The …

This paper presents a study on the effects of solvents on nuclear magnetic shielding
parameters derived from NMR spectroscopy. In particular, the study focuses on a specific …

The lower singlet excited states of isolated and solvated tautomers of adenine and of the
fluorescent isomer 2-aminopurine have been studied with different quantum mechanical …