The successive discoveries of fullerenes1 and carbon nanotubes2 (CNTs) around 1990
triggered a hot wave of scientific research to explore the properties and applications of these …

The study of pure carbon molecules has engaged great interest for many decades. 1
Molecules of this kind were first detected in astrophysical sources over a century ago and …

A procedure was developed to automatically generate auxiliary basis sets (ABSs) for use
with the resolution of the identity (RI) approximation, starting from a given orbital basis set …

A number of recent studies have explored the energetics of intermediate-sized clusters, such
as small fullerenes. For example, the isomer energies of C20 have proven difficult to …

There has been dramatic progress in the development of electron correlation techniques for
the accurate treatment of the structures and energies of molecules. In this review, we give …

The electronic structure of medium-size molecular carbon is determined by a variety of
methods, including density functional, quantum chemistry, and quantum Monte Carlo …

A quick glance to the adsorption, sensing, and energy storage abilities of C20 fullerene and
its derivatives indicate that this small carbon cluster may have extraordinary properties …

In 1985, Kroto et al. made the surprising discovery that C60+ was unusually stable among
the gas-phase carbon ions produced by laser vaporization of graphite. 1 They hypothesized …

An efficient and highly vectorized implementation of the coupled cluster singles and doubles
(CCSD) model using a direct atomic integral technique is presented. The minimal number of …

From as small as single carbon dimers up to giant fullerenes or amorphous nanometer-sized
particles, the large family of carbon nanoclusters holds a complex structural variability that …