The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …

Controlling heat flow is a key challenge for applications ranging from thermal management
in electronics to energy systems, industrial processing, and thermal therapy. However …

Nanocomposite materials consist of nanometer-sized quantum objects such as atoms,
molecules, voids or nanoparticles embedded in a host material. These quantum objects can …

The best research‐cell efficiency of perovskite solar cells (PSCs) is comparable with that of
mature silicon solar cells (SSCs); However, the industrial development of PSCs lags far …

Metal sulfide is considered as a potential anode for sodium-ion batteries (SIBs), due to the
high theoretical capacity, strong thermodynamic stability and low-cost. However, their cycle …

We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …

Magnetic order typically emerges due to the short-range exchange interaction between the
constituent electronic spins. Recent discoveries have found a crucial role for spin-phonon …

Manipulation of spin-polarized electronic states of two-dimensional (2D) materials under
ambient conditions is necessary for developing new quantum devices with small physical …

The development of novel materials for vacuum electron sources in particle accelerators is
an active field of research that can greatly benefit from the results of ab initio calculations for …

For the last years, there has been growing interest in the band gap study of 2D
heterostructures due to high expectations of developing a new generation of electronic …