The elucidation of geometries is the fundamental to further investigate and develop fullerene
chemistry, an epoch-making discipline since 1985. Although the geometries of fullerenes …

The review summarizes data on dipole polarizability of fullerenes and their derivatives,
covering the most widespread classes of fullerene-containing molecules (fullerenes …

The cavity inside fullerenes provides a unique environment for the study of isolated atoms
and molecules. We report the encapsulation of hydrogen fluoride inside C60 using …

We introduce an efficient quantum fully coupled computational scheme within the
multiconfiguration time-dependent Hartree (MCTDH) approach to handle the otherwise …

Water exists in two spin isomers, ortho and para, that have different nuclear spin states. In
bulk water, rapid proton exchange and hindered molecular rotation obscure the direct …

In this report, we use a new basis set for Hartree-Fock calculations related to many-electron
atoms confined by soft walls. One-and two-electron integrals were programmed in a code …

This Review summarizes the grounds and applications of polarizability to the astrochemical
studies on carbon-based compounds, including polycyclic aromatic hydrocarbons and …

We present a five-dimensional potential energy surface (PES) for the HF@ C 60 system
computed at the DF-LMP2/cc-pVTZ level of theory. We also calculated a five-dimensional …

The mechanical properties of endofullerenes have been investigated by performing
compression tests using finite temperature first principles molecular dynamics calculations …

We explore the origin of the anomalous splitting of the 101 levels reported experimentally for
the H2O@ C60 endofullerene, in order to give some insight about the physical …