A wide range of investigation is going on to study kagome lattice to create a device with perfect conductivity. Here, we perform density functional calculation using FPLO code to study the electronic and magnetic properties of MgFe₆Ge₄, a kagome system, where we noticed the material to be ferromagnetic with a total magnetic moment of 11.38 µ_B/unit cell. We found the metallic nature where Fe-3d shows the highest contribution at the Fermi level in total DOS. Hybridization between Fe-3d and Ge-4p is observed around the Fermi level. The Wannier fitting with the DFT calculations was performed to obtain Wannier Hamiltonian to explore the Weyl points in MgFe₆Ge₄.

X-ray powder diffraction is a powerful technique to probe crystalline materials, their purity and their structural characteristics. When coupled with synchrotron sources, it is also able to detect the subtlest details in situ, operando or in time-resolved studies.

The high flux of these sources enables also very high-throughput data collections, where over 10.000 samples can be analysed in a single day. This requires a combination of quick sample preparation, delivery, data collection and, potentially, processing. Techniques and methodologies will be presented, alongside relevant issues and opportunities such high-throughput analytics involves.

Bioactive glasses 70SiO₂-(30-x)CaO-xZnO (x=1, 3, 5 mol.%) were prepared by the acid-free hydrothermal method in keeping with the green chemical technology. The synthetic glasses were investigated by TG-DSC, BET, XRD, and SEM-EDX. All synthetic glasses present mesoporous structures consisting of aggregates of nano-particles. The bioactivity of synthetic glasses was confirmed through the formation of the hydroxyapatite phase after in vitro experiment in the SBF solution. The effect of Zn addition is shown through the decrease in the bioactivity of synthetic glasses. Additionally, the ICP-OES analysis indicates that the Zn contents were completely released from the glassy networks after 5 days of immersion. The in vitro experiment in cell culture matter was performed for osteoblast cells SaOS₂. The results confirmed the biocompatibility of synthetic glasses and the role of Zn addition in the proliferation of living cells.

Nucleophilic oxime reactivators of organophosphate (OP) inhibited human acetylcholinesterase (hAChE) are reactivating antidotes against OP intoxication from nerve agent (e.g., VX, sarin) or OP pesticide (e.g., paraoxon) exposure. Within the past decade it has become increasingly clear that for effective and complete recovery from OP intoxication antidotal action is needed in both peripheral and central nervous system tissues. We are using structure-based design to create uncharged bis-oxime reactivators that possess superior in vitro properties for reactivation of various OP-conjugates of hAChE compared to the known charged pyridinium aldoxime-based therapies. Our strategies involve studying hAChE from the atomic to the molecular level by employing a combination of experimental and theoretical techniques, including X-ray and neutron crystallography, neutron vibrational spectroscopy and molecular simulations. Starting with RS-170B, MMB4 (both charged) and RS194B (uncharged) oximes we have obtained a clear view of their binding to native and VX- or paraoxon-inhibited hAChE. Neutron vibrational spectra in the 5-50 cm^-1 frequency regime indicated softening of the vibrational dynamics in the paraoxon-bound hAChE, pointing to significant softening of picosecond vibrational motions of the acyl pocket loop that must accommodate one of the pesticide’s ethoxy groups. We have used our crystal structures to design and test uncharged bis-oximes, demonstrating in vitro that several of them exceeded efficacy of RS194B in reactivation of sarin, cyclosarin, VX and paraoxon inhibited hAChE. To further the reactivator design, we are working on obtaining neutron structures of hAChE which will provide direct experimental observation of hydrogen atoms to determine protonation states of hAChE residues and bound reactivators. Our designed uncharged bis-oxime antidotes are a conceptually novel, effective scaffold of nucleophilic reactivators and a promising new resource for creation of adjustable, accelerated centrally active antidotes against OP intoxication.

MPb₂Br₅(M=K, Rb):RE crystals attract attention due to a possibility of laser generation beyond 4μm limit owing to their lower vibrational frequencies and higher quantum yields. MPb₂Hal₅ are transparent from 0.3 to 30 μm, have satisfactory mechanical properties, high chemical resistance, extremely low maximum phonon energy (~140 cm^-1) and as a result lower non-radiative rates. But their use as laser matrices is associated with some difficulties. KPb₂Br₅ (KPB) is monoclinic and contains 2 Pb positions: with coordination numbers (CN) 8 and 7 and Pb²⁺ radii 1.22Å and 1.10Å, respectively. The second position is suitable for RE doping. Unfortunately, KPB has a poor optical quality due to a phase transition during growth. RbPb₂Br₅ (RPB) don’t have phase transitions below the melting point and can be used to produce high quality and large size elements. RPB is tetragonal, Pb²⁺ occupy one position (CN=8, R_ion=1.22Å). Its size exceeds RE radii, so their distribution coefficient in RPB is low. RPB exhibits an expressed temperature expansion and optical properties anisotropy. There is no such effect in KPB because of significant difference in the unit cell parameters ratio a,b/c, a/c in KPB, RPB.

To obtain an efficient material with an optimal set of characteristics, authors obtained K_0.5Rb_0.5Pb₂Br₅:REE crystals (P2₁/c). They are characterized by minimal anisotropy of thermal and spectral parameters along different crystallographic directions. Transparency range and the dominance of the radiative relaxation mechanism up to 10μm, typical for RPB and KPB, are preserved, therefore K_0.5Rb_0.5Pb₂Br₅:REE is a potential mid-IR laser matrix.

This work was partly done on state assignment of IGM SB RAS, Ministry of Science and Higher Education of the Russian Federation and was supported by Russian Foundation for Basic Research (grant # 19-42-540012).

The known antiviral vaccines based on ferritin-fused antigens are synthesized in the HEK (Human Embryonic Kidney cells) expression system, making them difficult for large-scale production. In this work, we present the potential vaccine based on Escherichia coli ferritin fused with a receptor-binding domain (RBD) of the spike glycoprotein from SARS-CoV-2 expressed and purified from E. coli cells. This chimeric protein is a potential perspective candidate for creating a platform for rapid development of vaccines against coronaviruses and other pathogens. Expression and purification from E. coli cells together with small-angle X-ray scattering experiments showed multimeric assemblies of these chimeric proteins. Additionally to characterize the nanoparticle we used computer molecular modeling, molecular dynamics simulations and quantum biochemical analysis which provide new information about the interaction driving the complex formation and stabilization as well as the type of interactions that support it. Besides, computational analysis may help in understanding of the best conformations and domains involved in the interactions which may help to engineer the enhanced complex.