Carbon nanodots (CNDs) are the latest and most shining rising stars among
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …

The DNA molecule, well known from biology for containing the genetic code of all living
species, has recently caught the attention of chemists and physicists. A major reason for this …

This work delineates the first example for controlling product selectivity in metal-catalyzed
hydrogenation of biomass by zeolite crystals. The key to this success is to combine the …

Experiments combined with the density functional theory (DFT) calculation have been
performed to understand the underlying photocatalysis mechanism of the nitrogen-doped …

Particle size is generally considered to be the primary factor in the design of nanocrystal
photocatalysts, because the reduction of particle size increases the number of active sites …

Atomic-level modeling of materials provides fundamental insights into phase stability,
structure and properties of crystalline defects, and to physical mechanisms of many …

One of the outstanding advancements in electronic‐structure density‐functional methods is
the Sankey–Niklewski (SN) approach [Sankey and Niklewski, Phys. Rev. B 40, 3979 (1989)]; …

We describe and test a novel molecular dynamics method which combines quantum-
mechanical embedding and classical force model optimization into a unified scheme free of …

Previous experimental studies describe an efficient photoresponse in the visible-light region
for anion-doped TiO 2. Do** with carbon, nitrogen, as well as sulfur, yields promising …

We combine density-functional tight binding (DFTB) with deep tensor neural networks
(DTNN) to maximize the strengths of both approaches in predicting structural, energetic, and …