Polymorphism in oxyresveratrol studied by 3D ED.

The polymorphism of oxyresveratrol, a natural extract widely used in traditional Asian medicine, was investigated by means of the most recent structure characterization techniques. A previously unknown anhydrate oxyresveratrol crystal structure was identified for the first time from a submicrometric polyphasic mixture using 3D electron diffraction (3D ED). Additionally, a new polymorph of the dihydrate form of oxyresveratrol was also discovered and structurally studied.

PDDA induced step-pyramidal growth of nickel-platinum (Ni-Pt) nanoparticles for enhanced 4-nitrophenol reduction.

Herein, we report the synthesis of novel platinum-based nanoparticles with step-pyramidal growth induced by poly(diallyldimethylammonium chloride) (PDDA). The complex stepped pyramidal shape became the central point for outstanding catalytic reduction of 4-nitrophenol, overcoming the activity of bare Pt nanoparticles. These results are valuable for the catalytic degradation of reactive molecules.

True molecular conformation and structure determination by three-dimensional electron diffraction of PAH by-products potentially useful for electronic applications.

The true molecular conformation and the crystal structure of benzo[e]dinaphtho[2,3-a;1',2',3',4'-ghi]fluoranthene, 7,14-diphenylnaphtho[1,2,3,4-cde]bisanthene and 7,16-diphenylnaphtho[1,2,3,4-cde]helianthrene were determined ab initio by 3D electron diffraction. All three molecules are remarkable polycyclic aromatic hydrocarbons. The molecular conformation of two of these compounds could not be determined via classical spectroscopic methods due to the large size of the molecule and the occurrence of multiple and reciprocally connected aromatic rings.

On the Electronic Structure of 2H-MoS: Correlating DFT Calculations and In-Situ Mechanical Bending on TEM.

We present a systematic density functional theory study to determine the electronic structure of bending 2H-MoS layers up to 75° using information from in-situ nanoindentation TEM observations. The results from HOMO/LUMO and density of states plots indicate a metallic transition from the typical semiconducting phase, near Fermi energy level () as a function of bending, which can mainly occur due to bending curvatures inducing a stretching and contracting of sulfur-sulfur chemical bonds located mostly over basal (001)-plane; furthermore, molybdenum ions play a major role in such transitions due to reallocation of their metallic -character orbitals and the creation of "", possibly having an overlap between Mo and Mo orbitals. This research on the metallic transition of 2H-MoS allows us to understand the high catalytic activity for MoS nanostructures as extensively reported in the literature.

Determination of the denaturation temperature of the Spike protein S1 of SARS-CoV-2 (2019 nCoV) by Raman spectroscopy.

In the present work the temperature response of the constitutive S1 segment of the SARS-CoV-2 Spike Glycoprotein (GPS) has been studied. The intensity of the Raman bands remained almost constant before reaching a temperature of 133 °C. At this temperature a significant reduction of peak intensities was observed.