The halogen bond occurs when there is evidence of a net attractive interaction between an
electrophilic region associated with a halogen atom in a molecular entity and a nucleophilic …

Atomic polarization phenomena impinge upon a number of areas and processes in physics.
The dielectric constant and refractive index of any gas are examples of macroscopic …

Full article: 2018 Table of static dipole polarizabilities of the neutral elements in the periodic
table* Skip to Main Content Taylor and Francis Online homepage Taylor and Francis Online …

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to
chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing …

Small-core ten-valence electron energy-consistent scalar-and two-component relativistic
pseudopotentials for the alkaline-earth elements from Ca to Ra are presented. The accuracy …

The advent of laser-based sources of ultrafast infrared pulses has extended the study of very
fast molecular dynamics to the observation of processes manifested through their effects on …

We present the implementation of a variational finite element solver in the HelFEM program
for benchmark calculations on diatomic systems. A basis set of the form is used, where (μ, ν …

The electric multipole polarizabilities of one-electron atoms embedded in weakly coupled
Debye plasmas are calculated in the non-relativistic framework. The static dipole …

The cyclization of heteroatom-containing alkynes with π acidic metal salts is an attractive
method to prepare heterocycles because the starting materials are readily available and the …

Polarizability reflects the response of the molecular charge distribution to an applied
external electric field and thus closely relates to the molecular electron density. For the …