David E. Manolopoulos

TL;DR: In this article, a direct computer search based on qualitative molecular orbital theory predicts a chiral, D2 symmetry structure for the fullerene C76 and the anticipated spectroscopic properties of this structure are in satisfactory agreement with recent experimental results.

TL;DR: In this paper, an efficient method for the practical solution of the sign problem for integrals involved in the semiclassical initial value representation is proposed based on a generalization of the conventional Filinov filtering procedure which has the (approximate) effect of incorporating complex initial conditions into the phase space average; it does this by including an explicit oscillatory term in the filtering function that partially cancels the oscillatory part of the original integrand.

TL;DR: In this article, the authors analyzed the physical meaning of rotational polarization moments and showed that these quantities directly describe the reaction stereodynamics in terms of intuitive chemical concepts related to preferences in the reaction mechanism for particular planes and senses of molecular rotation.

TL;DR: A systematic search revealed five C78 fullerene cages with isolated pentagons, but only one with a closed electronic shell, as predicted by Fowler's leapfrog rule as discussed by the authors, which corresponds to an expansion of the C60 structure by insertion of an equatorial belt of hexagons.

TL;DR: In this paper, a path integral simulation of liquid water with electrostatic interactions is presented. But the authors focus on the limit of large system size, where the calculation of long-range forces dominates, and the present method enables path integral simulations with less than twice the computational effort of classical molecular dynamics simulations.