Atomic clusters, consisting of a few to a few thousand atoms, have emerged over the past 40
years as the ultimate nanoparticles, whose structure and properties can be controlled one …

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 …

The design of nonlinear optical (NLO) materials using conjugated molecules via different
techniques is reported in the literature to boost the use of these systems in NLO. Therefore …

The dynamic self-assembly mechanism of fullerene molecules is an irreversible process
emerging naturally under the nonequilibrium conditions of hot carbon vapor and is a …

DFT calculations are utilized to compare and contrast the substituted aluminum—
heterofullerenes, C 20-n Al n (with n= 1–5) from thermodynamically view point, at density …

B80 and B101–103 clusters: Remarkable stability of the core-shell structures established by
validated density functionalsa) | The Journal of Chemical Physics | AIP Publishing Skip to Main …

A suite of tools for the analysis of magnetically induced currents is introduced. These are
applicable to both the weak-field regime, well described by linear response perturbation …

We present a thorough analysis of symmetry breaking observed in Hartree–Fock (HF)
solutions of the C60, C36, and C20 fullerenes in order to characterize the nature of electron …

A new benchmark study has been performed for six isomers of C20 and four isomers of C24
using explicitly correlated methods, together with coupled cluster theory with large basis sets …

High-level ab initio molecular-orbital methods have been employed to determine the relative
stability among four neutral and anionic B 20 isomers, particularly the double-ring tubular …