The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

Metal, metal oxide, and metal chalcogenide materials have a wide variety of applications.
For example, many metal clusters and nanoparticles are used as catalysts for reactions …

Gas sensor devices have traditionally comprised thin films of metal oxides, with tin oxide,
zinc oxide and indium oxide being some of the most common materials employed. With the …

A complete understanding of the carbon dioxide (CO2) interaction with zinc oxide (ZnO) is a
basis for the development of new ZnO-containing materials for catalytic fixation of CO2 into …

Carbon dioxide (CO 2) monitoring in human subjects is of crucial importance in medical
practice. Transcutaneous monitors based on the Stow-Severinghaus electrode make a good …

Density functional theory (DFT) calculations were employed to explore the gas-sensing
mechanisms of zinc oxide (ZnO) with surface reconstruction taken into consideration. Mix …

Static and dynamic density functional calculations have been used to study the structure and
energetics of water adsorbed on the main cleavage plane of ZnO. In the single molecule …

An extended self-consistent charge density-functional tight-binding (SCC-DFTB)
parametrization for Zn− X (X= H, C, N, O, S, and Zn) interactions has been derived. The …

As a major component of syngas (a mixture of hydrogen and carbon monoxide), activation of
hydrogen molecules on metal oxides plays a vital role in various hydrogenation reactions …

We have evaluated the influence of alcohol/fatty acid molar ratio (methanol or ethanol),
water and catalyst concentrations and temperature by the esterification of palm fatty acids by …