The development of materials with outstanding performance for sensitive and selective
detection of multiple analytes is essential for the development of human health and society …

It is difficult to understand the atomistic information on the interaction at the metal/corrosion
inhibitor interface experimentally which is a key to understanding the mechanism by which …

Scale factors for obtaining fundamental vibrational frequencies, low-frequency vibrational
frequencies, zero-point vibrational energies (ZPVEs), and thermal contributions to enthalpy …

The history of van der Waals or dispersion forces dates a long way back [1, 2]. The recent
book Van der Waals and Molecular Sciences [1] gives a detailed account of van der Waals's …

This article is a rough, quirky overview of both the history and present state of the art of
density functional theory. The field is so huge that no attempt to be comprehensive is made …

Terminal, nondirectional ionic “multiple” bond interactions between group 15 elements and
rare-earth metals (Ln) have remained a challenging target until present. Although reports on …

The computational design of catalytic materials is a high dimensional structure optimization
problem that is limited by the bottleneck of expensive quantum computation tools. Current …

Energy functionals serve as the basis for different models and methods in quantum and
classical many-particle physics. Arguably, one of the most successful and widely used …

Metal–organic frameworks (MOFs), synthesized by the self-assembly of organic ligands and
metal centers, are structurally designable materials. In the current study, first-principles …

Spin-gapless semiconductors (SGSs), the new generation of spintronic materials, have
received increasing attention recently owing to their various attractive properties such as …