Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

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 …

Climate change has prompted scientists to search for possible ways of reducing CO2
emissions or even capturing it from the atmosphere. Catalytic reduction of CO2 into value …

Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

Despite the maximized metal dispersion offered by single-atom catalysts, further
improvement of intrinsic activity can be hindered by the lack of neighboring metal atoms in …

Cerium oxide is an important material for catalytic and fuel cell applications. We present an
ab initio density functional theory (DFT) study of the vibrational properties of ceria focusing …

Do** mobile carriers into ordinary semiconductors such as Si, GaAs, and ZnO was the
enabling step in the electronic and optoelectronic revolutions. The recent emergence of a …

Reducing the operating temperature of oxidation catalysts is important for designing energy
efficient processes, extending catalyst lifetime, and abating pollutants, especially in cold …

Standard approximations to the density functional theory exchange-correlation functional
have been extraordinary successful, but calculating formation enthalpies of reactions …

The electronic properties of Pt nanoparticles deposited on CeO2 (111) and CeO x/TiO2
(110) model catalysts have been examined using valence photoemission experiments and …