In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

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 manipulation of excitation modes and resultant emission colors in luminescent materials
holds pivotal importance for encrypting information in anti-counterfeiting applications …

High-entropy oxides (HEOs), which contain five or more metal cations that are generally
thought to be randomly mixed in a crystalline oxide lattice, can exhibit unique and enhanced …

The regulation of mechanism on the electrocatalysis process with multiple reaction
pathways is more efficient and essential than conventional material engineering for the …

Abstract The discovery of Mn-Ca complex in photosystem II stimulates research of
manganese-based catalysts for oxygen evolution reaction (OER). However, conventional …

DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …

The Heisenberg triangular-lattice quantum spin liquid and its phase transitions to nearby
magnetic orders have received much theoretical attention, but clear experimental …

Two-dimensional (2D) ferroelectrics, which are rare in nature, enable high-density
nonvolatile memory with low energy consumption. Here, we propose a theory of bilayer …