Photocatalytic water splitting, CO2 reduction, and pollutant degradation have emerged as
promising strategies to remedy the existing environmental and energy crises. However …

The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …

Photocatalytic water splitting is considered one of the most important and appealing
approaches for the production of green H2 to address the global energy demand. The …

The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

Identifying suitable photocatalysts for photocatalytic water splitting to produce hydrogen fuel
via sunlight is an arduous task by the traditional trial-and-error method. Thanks to the …

Interface engineering is an effective strategy to regulate surface properties and improve the
catalytic activities of materials. Here we develop an interface engineered core-shell structure …

Herein, a series of ultrathin h-BN/Bi 2 MoO 6 heterojunction with excellent photocatalytic
activity has been firstly prepared via a feasible solvothermal method. Our results suggest …

Searching for highly efficient and eco-friendly photocatalysts for water splitting is essential
for renewable conversion and storage of inexhaustible solar energy but remains a great …

Two-dimensional crystals have emerged as a class of materials that may impact future
electronic technologies. Experimentally identifying and characterizing new functional two …

Consistent basis sets of triple‐zeta valence with polarization quality for main group elements
and transition metals from row one to three have been derived for periodic quantum …