Improvements in the efficiency and availability of quantum chemistry codes, supercomputing
centers, and open materials databases have transformed the accessibility of computational …

Green hydrogen (H 2) is one of the most promising candidates to combat the global energy
crisis because of its high energy density, sustainability and abundance on earth. Large …

MnO2 is a versatile, cost-effective transition metal oxide that has attracted interest in multiple
domains, including as an active cathode material or catalyst for electrochemical energy …

Materials discovery has become significantly facilitated and accelerated by high-throughput
ab-initio computations. This ability to rapidly design interesting novel compounds has …

Metastable structures are promising candidates for efficient catalysis owing to abundant
active electronic states, strong electronic coupling with reactants, and energetic preference …

In the synthesis of inorganic materials, reactions often yield non-equilibrium kinetic
byproducts instead of the thermodynamic equilibrium phase. Understanding the competition …

Ion transport in crystalline fast ionic conductors is a complex physical phenomenon. Certain
ionic species (eg, Ag+, Cu+, Li+, F–, O2–, H+) in a solid crystalline framework can move as …

Conspectus An urgent need for efficient energy conversion technologies is driving
development of active and durable electrocatalysts. In recent years, two-dimensional (2D) …

The different polymorphic phases of transition metal dichalcogenides (TMDs) have attracted
enormous interest in the last decade. The metastable metallic and small band gap phases of …

The interesting chemistry of manganese is due to its various oxidation states. The possibility
of several oxidation states has offered the element a special position among the transition …