ABINIT is a package whose main program allows one to find the total energy, charge
density, electronic structure and many other properties of systems made of electrons and …

One of the attractive properties of the hollow carbon clusters, known as fullerenes, is the
possibility to use them as robust containers for other species. Although an IUPAC …

The anionic redox reaction (ARR) has attracted extensive attention due to its potential to
enhance the reversible capacity of cathode materials in Li/Na‐ion batteries (LIBs/SIBs) …

Anionic redox in Li-rich and Na-rich transition metal oxides (A-rich-TMOs) has emerged as a
new paradigm to increase the energy density of rechargeable batteries. Ever since …

The widespread use of proton exchange membrane water electrolysis requires the
development of more efficient electrocatalysts containing reduced amounts of expensive …

The characteristic of π electrons has a crucial role in determining various properties of
chemical systems, such as reactivity, aromaticity and spectroscopy. There are a large …

To distinguish between chemical bonding and physical binding is usually simple. They
differ, in the normal case, in both interaction strength (binding energy) and interaction length …

In this paper, the structure, hydrogen storage capacity, mechanical, electronic, optical and
thermodynamic properties of hydride perovskites KCuH 3 and RbCuH 3 are systematically …

The study of superconductivity in compressed hydrides is of great interest due to
measurements of high critical temperatures (T c) in the vicinity of room temperature …

DOI: 10.1002/adma. 201400909 tunneling microscopy (STM). Moreover, our density
functional theory (DFT)-based ab initio calculations revealed a honeycomb structure of …