The desorption of atoms and molecules is one of the most fundamental of all surface processes. A distinction is usually made between ‘‘thermal’’ desorption and desorption induced by energetic sources of excitation, such as incident photons or electrons, that induce electronic transitions. The paper by Trenhaile and co-workers in this issue shows the surprising result that the ‘‘thermal’’ desorp...

In this paper, I will look at the rather convoluted discovery process which gave birth to the concept of the shared electron pair bond as developed by G.N. Lewis, to be subsequently appropriated by the American founders of quantum chemistry, and highlight the complex relations between conceptual development and the different contexts in which ideas are created and presented. I will show how the...

The concept of the chemical bond is of paramount importance to the modern chemical language. Similar to other unicorns in the chemical world, like aromaticity, reactivity, or covalency, the chemical bond is a fuzzy entity eluding a precise numerical definition. Guided by the leading role played by the electron density in the Hohenberg and Kohn theorems, Bader proposed a way to use this observab...

Single-molecule force-clamp spectroscopy offers a novel platform for mechanically denaturing proteins by applying a constant force to a polyprotein. A powerful emerging application of the technique is that, by introducing a disulfide bond in each protein module, the chemical kinetics of disulfide bond cleavage under different stretching forces can be probed at the single-bond level. Even at for...

Since FOX-7 (1, 1-diamino-2, 2-dinitroethylene) is a relatively new energetic material, little is known about its physical and chemical properties. Therefore, first-principles quantum chemical calculations are used to predict the energies of atoms of FOX-7. Under gentle heating (thermolysis) is likely to cause hydrogen transfer between molecules, producing highly reactive chemical species. Conv...

in this research at the first, xylometazoline hydrochloride drug (xy) and its fullerene connected form (fxy) were optimized. natural bond orbital (nbo) calculations for these compounds were carried out at the b3lyp/6-31g* quantum chemistry level, in the gas phase and the liquid phase. these calculations can be performed at different accuracy levels depending on the aim of the theoretical study....

the continuous improvement of eaf performance is crucial for the increase in productivity and cost effectiveness and to render an environmental friendly process. rhi supports these targets by providing a diverse range of refractory and process solutions. chemical energy in practical operation by injection of gaseous media like oxygen and natural gas, and solid materials like carbon have become ...