Water molecules can be easily adsorbed on the surface or in the interlayer space of clay
minerals. This process is named hydration which plays an important role in various …

The synthesis of platform chemical 5-hydroxymethylfurfural (5-HMF) provides favorable and
efficient paths for the utilization of renewable biomass resources. In this work, highly active …

We present a study of the adsorption of single molecules of volatiles, such as water, ethanol,
ethyl acetate, pyridine, toluene, and n-octane, on the dry surface of a smectite clay using a …

Density functional theory calculations, with an effective core potential for the copper ion, and
large polarized basis set functions have been used to construct the potential energy surface …

The relative stabilities of the 17 possible isomers for C80O2 based on C80 (D5d) were
studied using Becke three parameters plus Lee, Yang, and Parr's (B3LYP) method and 6 …

The geometries and harmonic vibration frequencies of the Cu+· O2 and Cu+· N2 are
determined by various density functional theory (DFT) methods employing different basis …

DFT calculations were carried out on Cu+·(NO) n (n= 1–2) complexes. The structure and
bonding in these complexes were investigated in detail. A global bent and distorted linear …

DFT calculations were carried out on Cu? 4 (NO) n (n= 1–2) complexes. The structure and
bonding in these complexes were investigated in detail. A global bent and distorted linear …

The geometries and harmonic vibration frequencies of the Cu+· O2 and Cu+· N2 are
determined by various density functional theory (DFT) methods employing different basis …

The geometries and harmonic vibration frequencies of the Cu⁺· O₂ and Cu⁺· N₂ are
determined by various density functional theory (DFT) methods employing different basis …