Recent first-principles approaches to semiconductors are reviewed, with an emphasis on
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …

Active sites play an essential role in heterogeneous catalysis and largely determine the
reaction properties. Yet identification and study of the active sites remain challenging owing …

Accurate computational predictions of band gaps are of practical importance to the modeling
and development of semiconductor technologies, such as (opto) electronic devices and …

We present a transparent and computationally efficient approach for the first-principles
calculation of Hubbard parameters from linear-response theory. This approach is based on …

The process knowledge base is the key module in intelligent process design, it determines
the intelligence degree of the design system and affects the quality of product design …

Metal oxides are attracting increased attention as electrocatalysts owing to their affordability,
tunability, and reactivity. However, these materials can undergo significant chemical …

The question of material stability is of fundamental importance to any analysis of system
properties in condensed matter physics and materials science. The ability to evaluate …

Using the strongly constrained and appropriately normed (SCAN) and SCAN+ U
approximations for describing electron exchange correlation (XC) within density functional …

The surface oxygen vacancy formation energy (E Ovac) is an important parameter in
determining the catalytic activity of metal oxides. Estimating these energies can therefore …

Metastable polymorphs often result from the interplay between thermodynamics and
kinetics. Despite advances in predictive synthesis for solution-based techniques, there …