Chirality is one of the most important topics in chemistry attributable to the peculiar
stereochemical properties. Since the chirality belongs to one of the noncentrosymmetric …

Carbon dioxide gas separation is important for many environmental and energy
applications. Molecular dynamics simulations are used to characterize a two-dimensional …

The physisorption of gases on surfaces depends on the electrostatic and dispersion
interactions with adsorbates. The former can be tuned by introducing charge variations in …

Organic–inorganic metal halides (OIMHs) with unique structural flexibility possess excellent
photoelectric properties. They are regarded as next‐generation photovoltaic materials …

Low-dimensional organic–inorganic metal halides, especially lead-free perovskites, are
attracting increasing attention because of their environmentally friendly processing, flexible …

In this work, a method is described to extend the iterative Hirshfeld‐I method, generally used
for molecules, to periodic systems. The implementation makes use of precalculated …

Racemates have recently received attention as nonlinear optical and piezoelectric materials.
Here, a machine-learning-assisted composition space approach was applied to synthesize …

Using planewave pseudopotential density functional theory and classical molecular
dynamics simulations, we investigate the transport of noble gases through a family of two …

We theoretically study the second harmonic generation by powder crystal monolayers and
by thick samples of crystalline powder with particle size in the range of microns. Contrary to …

Single crystals of two new metal tellurates Bi M TeO6 (M= Al, Ga) with a honeycomb layered
structure were obtained by the molten flux method and characterized. The Bi M TeO6 …