Lithiation of phosphorus at the nanoscale: a computational study of LiP clusters.

Systematic structure prediction of LiP nanoclusters was performed for a wide range of compositions (0 ≤ ≤ 10, 0 ≤ ≤ 20) using the evolutionary global optimization algorithm USPEX coupled with density functional calculations. With increasing Li concentration, the number of P-P bonds in the cluster reduces and the phosphorus backbone undergoes the following transformations: elongated tubular → multi-fragment (with mainly P rings and P cages) → cyclic topology → branched topology → P-P dumbbells → isolated P ions. By applying several stability criteria, we determined the most favorable LiP clusters and found that they are located in the compositional area between ≈ /3 and ≈ /3 + 6.

Ultralow reaction barriers for CO oxidation in Cu-Au nanoclusters.

Systematic structure prediction of CuAu nanoclusters was carried out for a wide compositional area ( + ≤ 15) using the evolutionary algorithm USPEX and DFT calculations. The obtained structural data allowed us to assess the local stability of clusters and their suitability for catalysis of CO oxidation. Using these two criteria, we selected several most promising clusters for an accurate study of their catalytic properties.

Phosphorus nanoclusters and insight into the formation of phosphorus allotropes.

Elemental phosphorus has a striking variety of allotropes, which we analyze by looking at stable phosphorus clusters. We determine the ground-state structures of P clusters in a wide range of compositions ( = 2-50) using density functional calculations and global optimization techniques. We explain why the high-energy white phosphorus is so easily formed, compared to the much more stable allotropes - the tetrahedral P cluster is so much more stable than nearby compositions that only by increasing the size to P one can get a more stable non-P-based structure.

Andrographolide and 4-Phenylbutyric Acid Administration Increase the Expression of Antimicrobial Peptides Beta-Defensin-1 and Cathelicidin and Reduce Mortality in Murine Sepsis.

Antibiotic resistance is a global threat and requires the search for new treatment strategies. Natural antimicrobial peptides (AMPs) have pronounced antibacterial, antiviral, antifungal, and antitumor activity. AMPs' clinical use is complicated by the high synthesis costs and rapid proteolytic degradation.

"Magic" Molecules and a New Look at Chemical Diversity of Hydrocarbons.

We address the question why among the multitude of imaginable CH compositions some are easily synthesizable and abundant in nature, while others are not. To shed light on this problem we borrow approaches from nanocluster study, where stability with respect to neighboring compositions is used as a criterion of "magic" (particularly stable) clusters. By merging this criterion with predictions of lowest-energy structures of all CH molecules in a wide range of compositions ( ≤ 20, ≤ 42) we provide guidelines for predicting the presence or absence of certain hydrocarbon molecules in various environments, their relative abundance and reactivity/inertness.