In the literature, popular electronic structure principles regarding electronegativity, chemical hardness and electrophilicity concepts are available. It is undeniable that the equalization principles related to reactivity indexes such as electronegativity, hardness, and electrophilicity have been widely used to calculate the partial charges of atoms in a molecule. It is apparent that all such ...

Protein dimers are either homodimers (complexation of identical monomers) or heterodimers (complexation of non-identical monomers). These dimers are common in catalysis and regulation. However, the molecular principles of protein dimer interactions are difficult to understand mainly due to the geometrical and chemical characteristics of proteins. Nonetheless, the principles of protein dimer int...

The density functional theory (DFT) foundations date from the 1920s with the work of Thomas and Fermi, but it was after the work of Hohenberg, Kohn, and Sham in the 1960s, and particularly with the appearance of the B3LYP functional in the early 1990s, that the widespread application of DFT has become a reality. DFT is less computationally demanding than other computational methods with a simil...

Protein engineering studies often suggest the emergence of completely new enzyme functionalities to be highly improbable. However, enzymes likely catalysed many different reactions already in the last universal common ancestor. Mechanisms for the emergence of completely new active sites must therefore either plausibly exist or at least have existed at the primordial protein stage. Here, we use ...

In this review, several strategies of modification of essential oils by enzymatic treatment are presented. Being either applied before or after the production of the essential oil, enzymatic methods are shown to be particularly adapted to attain the required selectivity, specificity and efficiency in sustainable processes delivering products eligible for the natural grade. Examples dealing with...

Inherent to sea ice, like other high latitude environments, is the strong seasonality driven by changes in insolation throughout the year. Sea-ice organisms are exposed to shifting, sometimes limiting, conditions of temperature and salinity. An array of adaptations to survive these and other challenges has been acquired by those organisms that inhabit the ice. One key adaptive response is the p...

Large amounts of fertilizers and pesticides applied annually to agricultural soils improve the physical and chemical properties of soil but, when they are applied without control they can cause serious environmental problems. The farms of Tizayuca in Hidalgo State produce about 30000 tons of manure per day, which are applied indiscriminately in the same region for agricultural use. The aim of t...

How electronic charge is distributed over a molecule determines to a large extent its chemical properties. Here, we demonstrate how the electrostatic force field, originating from the inhomogeneous charge distribution in a molecule, can be measured with submolecular resolution. We exploit the fact that distortions typically observed in high-resolution atomic force microscopy images are for a si...

Materials science is a highly interdisciplinary field. It is devoted to the understanding of the relationship between (a) fundamental physical and chemical properties governing processes at the atomistic scale with (b) typically macroscopic properties required of materials in engineering applications. For many materials, this relationship is not only determined by chemical composition, but stro...

Binuclear complexes of Ni(i) have been prepared from a 4-terphenyldithiophenol ligand. Steric effects were found to determine the formation of coordination isomeric structures that differ in the nature of metal-to-ligand bonding. Coordination of spatially demanding phosphine ligands PR3, R = C6H6, C6H11, at nickel sites results in a butterfly shaped thiolate-bridged Ni2(μ-S)2 motif. For smaller...