Barnett and Coulson's ζ‐function method (MP Barnett and CA Coulson, Philos. Trans. R.
Soc., Lond. A 1951, 243, 221) is one of the main sources of algorithms for the solution of …

An efficient method for computing overlap integral over Slater type orbitals based on the B
Filter-Steinborn and Guseinov Q_ ns^ q auxiliary functions is presented. The final results are …

The cadmium sulfur nanoparticles have a wide range of applications due to their novel
properties. Cadmium sulfur is broadly used as a p-type semiconductor in electronics. They …

Molecular overlap-like quantum similarity measurements imply the evaluation of overlap
integrals of two molecular electronic densities related by Dirac delta function. When the …

Highly oscillatory integral, called a twisted tail, is proposed as a challenge in The SIAM 100-
digit challenge. A Study in High-Accuracy Numerical Computing, where Drik Laurie …

In molecular quantum similarity measure between two molecules, using the molecular
electron density, the major task involves the accurate numerical evaluation of overlap …

It is well known that in any ab initio molecular orbital (MO) calculation, the major task
involves the computation of molecular integrals, among which the computation of Coulomb …

Molecular overlap-like quantum similarity measurements imply the evaluation of overlap
integrals of two molecular electronic densities related by the Dirac delta function. When the …

One of the variant of the molecular orbitals method-the semi-empirical Wolfsberg–Helmholz
method was used in order to investigate the properties of the silver nanoparticles. For …

In any ab initio molecular orbital calculations, the major task involves the computation of the
so-called molecular multi-center integrals. Multi-center integral calculations is a very …