Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

In this introductory review, we give an overview of the computational chemistry methods
commonly used in the field of metal–organic frameworks (MOFs), to describe or predict the …

Conventional separation technologies to separate valuable commodities are energy
intensive, consuming 15% of the worldwide energy. Mixed-matrix membranes, combining …

Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize
key information about the partitioning of electrons among atoms in materials. The objective …

Developing a comprehensive method to compute bond orders is a problem that has eluded
chemists since Lewis's pioneering work on chemical bonding a century ago. Here, a …

Net atomic charges (NACs) are widely used throughout the chemical sciences to concisely
summarize key information about charge transfer between atoms in materials. The vast …

We present an overview of the onetep program for linear-scaling density functional theory
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …

Natural hydrogen has been widely detected in many environments. However, up to date, the
knowledge about the occurrence of hydrogen in the geological formation is very limited …

The description of electrode-electrolyte interfaces is based on the concept of the formation of
an electric double layer. This concept was derived from continuum theories extended by …

Solids can be generally categorized by their structures into crystalline and amorphous states
with different interactions among atoms dictating their properties. Crystalline-amorphous …