Azulene as an ingredient for visible-light- and stimuli-responsive photoswitches.

The azulene molecule features a unique combination of optical, luminescence, and stimuli-responsive properties. This makes the azulene motif a promising functional group to be introduced in photoswitches. Recent challenges in the field of photochromic compounds require the development of new approaches to molecules that are switched by visible light (400-760 nm), are proton responsive and have advanced luminescent properties.

New Insights into the Crystal Chemistry of Elpidite, NaZr[SiO]·3HO and (NaCa□)Zr[SiO]·(3-X)HO, and Ab Initio Modeling of IR Spectra.

Elpidite belongs to a special group of microporous zirconosilicates, which are of great interest due to their capability to uptake various molecules and ions, e.g., some radioactive species, in their structural voids.

Photocontrollable Modulation of Frontier Molecular Orbital Energy Levels of Cyclopentenone-Based Diarylethenes.

Photoswitchable diarylethenes provide a unique opportunity to optically modulate frontier molecular orbital energy levels, thereby opening an avenue for the design of electronic devices such as photocontrollable organic field-effect transistors (OFETs). In the present work, the absolute position of the frontier orbital levels of nonsymmetrical diarylethenes based on a cyclopentenone bridge has been studied using cyclic voltammetry and density functional theory (DFT) calculations. It has been shown that varying heteroaromatic substituents make it possible to change the absolute positions of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of both diarylethene photoisomers.

Hydrogen adsorption on inorganic benzenes decorated with alkali metal cations: theoretical study.

Hydrogen adsorption on different benzenes, both organic and inorganic, decorated with Li cations (Li+) was systematically studied by using quantum chemistry techniques. Our calculations demonstrate that Li+-decoration enhances the hydrogen storage ability of the complexes. MP2 calculations reveal that one to five hydrogen molecules per Li+ have high adsorption energies (Ead), up to -4.

Human population dynamics and in ancient northeast Asia.

We present genome-wide data from 40 individuals dating to c.16,900 to 550 years ago in northeast Asia. We describe hitherto unknown gene flow and admixture events in the region, revealing a complex population history.

Market of Stocks during Crisis Looks Like a Flock of Birds.

A crisis in financial markets can be considered as a collective behaviour phenomenon. The collective behaviour is a complex behaviour which exists among a group of animals. The Vicsek model has been adapted to represent this complexity.

Theoretical predictions of the spectroscopic properties of BODIPY dyes: Effects of the fused aromatic and heteroaromatic rings at the b, g bonds.

The fusion of aryl and heteroaryl moieties in the BODIPY skeleton is the important route to design BODIPYs exhibiting absorption and fluorescence in red or near infra-red regions. Despite the importance of this approach, little is known about the influence of aryl and heteroaryl rings on the position of the energy levels of the lower electronic states of such dyes. In this paper, the influence of benzene (B), thiophene (T) and furan (F) rings fused in the BODIPY core (b) at both b and g bonds on the optical properties of the symmetric BbB, TbT and FbF and asymmetric TbF, BbF and BbT dyes have been investigated by TD-CAM-B3LYP and RI-CC2 calculations.

Application of LCA modelling in integrated waste management.

Life cycle assessment (LCA) has been used in waste management for the last two decades and hundreds of journal papers have been published. The use of LCA in waste management has provided a much-improved holistic view of waste management including waste flows and potential environmental impacts. Although much knowledge has been obtained from LCA studies, there is still a need to use LCA models in integrated waste management.

Characteristics of hydrate-bound gas retrieved at the Kedr mud volcano (southern Lake Baikal).

We reported the characteristics of hydrate-bound hydrocarbons in lake-bottom sediments at the Kedr mud volcano in Lake Baikal. Twenty hydrate-bearing sediment cores were retrieved, and methane-stable isotopes of hydrate-bound gases (δC and δH of - 47.8‰ to - 44.

Absorption and fluorescence properties of non-symmetric benzo-, furo-, and thieno-fused structures at the b bonds in the BODIPY frame.

The influence of furo-, thieno-, and benzo-fused structures at the b bonds in the BODIPY frame on the optical properties is investigated by TD-CAM-B3LYP and RI-CC2 calculations. The most important result is that substituents at the b bond of the BODIPY core affect strongly the S-S gaps. In contrast to the S (local excited (LE-type)) state, energy of which is nearly the same for all the substituents at the b bond, energy of the S (charge transfer (CT-type)) state depends strongly on the nature of the substituent and decreases in the following order: furo-fused > thieno-fused > benzo-fused.

Optical properties of SrF and SrF:Ce crystals codoped with In.

The paper presents the results of a comprehensive study of effects that In ion impurities have on the optical properties of SrF and SrF:Ce crystals. The investigations were carried out both by optical spectroscopy methods and quantum chemical calculations. To estimate the effect of indium impurities on the optical band gap of the crystals, the DFT calculations were performed for SrF crystals doped with different concentrations of In ions.

Composition and Structure of Gut Microbiome in Adolescents with Obesity and Different Breastfeeding Duration.

Gut microbiome of adolescents with obesity and different duration of breastfeeding was analyzed by metagenomic analysis of V3-V4 variable domains of the 16S rRNA gene. In subgroup with breastfeeding duration <3 months, intrapopulation structure of gut microbiome by alpha diversity indices was similar in adolescents with obesity and normal body weight. The decrease in phylotype abundance in the structure of communities was associated only with obesity, while dysbiotic state persisted in both lean and overweight adolescents, which confirmed the effect of breastfeeding duration on stability of gut microbiome.

Absorption properties of a BODIPY-curved graphene nanoflake system: A theoretical investigation.

Modifications in the electronic transitions of a popular 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (boron dipyrromethene, BODIPY) dye caused by quasi-parallel stacking with corannulene (C) were studied by means of time-dependent density functional theory (TD-DFT) with the CAM-B3LYP functional. The effects of the electron-withdrawing (CN) and electron-donating (NH) substituents at the meso (8) position in the BODIPY core and the corannulene rim position on the character, location, and oscillator strengths (f) of some transitions of complexes were also discussed. To understand better the nature of the transitions, their occupied and virtual orbitals involved into the first electronic transitions as well as the electron density difference plots between excited and ground states of the complexes were investigated.

New epidemic cluster of pre-extensively drug resistant isolates of Mycobacterium tuberculosis Ural family emerging in Eastern Europe.

Background: Ural genetic family is a part of the Euro-American lineage of Mycobacterium tuberculosis and is endemic in Northern Eurasia (former Soviet Union [FSU]). These strains were long described as drug susceptible and of low virulence, but recent studies reported an increasing circulation of the multidrug-resistant (MDR) and extensively drug-resistant (XDR) Ural strains. Here, we analyzed all publicly available whole genome sequence data of Ural genotype isolates, in order to elucidate their phylogenomic diversity with a special focus on MDR and potentially epidemic clones.

[Comparative characteristics of cytokine and IgE levels in patients with bronchial asthma of professional and non-professional genesis].

A comparative evaluation of serum concentrations of cytokines and IgE production in patients with occupational bronchial asthma (BA) caused by exposure to the toxic-dust factor of the aluminum industry and patients with asthma of unprofessional genesis was carried out. A more pronounced pro-inflammatory response has been found in patients with occupational BA characterized by hyperproduction of IL-1b, IL-8. While for persons with non-professional asthma, a decrease in IL-1b, IL-5, IL-10 is characteristic.

Investigating Holocene human population history in North Asia using ancient mitogenomes.

Archaeogenomic studies have largely elucidated human population history in West Eurasia during the Stone Age. However, despite being a broad geographical region of significant cultural and linguistic diversity, little is known about the population history in North Asia. We present complete mitochondrial genome sequences together with stable isotope data for 41 serially sampled ancient individuals from North Asia, dated between c.

Waste management in the Irkutsk region, Siberia, Russia: An environmental assessment of alternative development scenarios.

The current waste management system, handling around 500,000 t of household, commercial, and institutional waste annually in the Irkutsk region, Siberia, is based on landfilling in an old landfill with no controls of leachate and gas. Life-cycle assessment modelling of the current system shows that it is a major load on the environment, while the simulation of seven alternative systems results in large savings in many impact categories. With respect to climate change, it is estimated that a saving of about 1200 kg CO equivalents is possible per year, per inhabitant, which is a significant reduction in greenhouse gas emissions.

De novo assembling and primary analysis of genome and transcriptome of gray whale Eschrichtius robustus.

Background: Gray whale, Eschrichtius robustus (E. robustus), is a single member of the family Eschrichtiidae, which is considered to be the most primitive in the class Cetacea. Gray whale is often described as a "living fossil".

Silicon-containing analogs of camptothecin as anticancer agents.

The plant pentacyclic alkaloid camptothecin and its structural analogs were extensively studied. These compounds are interesting due to the antitumor activity associated with their ability to inhibit topoisomerase I in tumor cells. During the last decades of the 20th century, a large number of the silicon-containing camptothecins (silatecans) were synthesized.

Effect of methyl substituents on the electronic transitions in simple meso-aniline-BODIPY based dyes: RI-CC2 and TD-CAM-B3LYP computational investigation.

The S→S, i=1-5 electronic transitions of four 8-(4-aniline)-BODIPY and four 8-(N,N-dimethyl)-BODIPY dyes, differ by number and position of methyl substituents in the BODIPY frame, were investigated theoretically using ab initio the coupled cluster doubles (CC2) and TD-CAM-B3LYP methods. Methyl substituents in the BODIPY frame and the aniline fragment at the meso position disturb energy of local excitations S→S, S→S, and S→S weakly in comparison with the fully unsubstituted BODIPY molecule. These transitions in experimental spectra form the most long-wave absorption bands at ca.

Discrete Spectrum Reconstruction Using Integral Approximation Algorithm.

An inverse problem in spectroscopy is considered. The objective is to restore the discrete spectrum from observed spectrum data, taking into account the spectrometer's line spread function. The problem is reduced to solution of a system of linear-nonlinear equations (SLNE) with respect to intensities and frequencies of the discrete spectral lines.

A comparative analysis on the physicochemical properties of tick-borne encephalitis virus envelope protein residues that affect its antigenic properties.

This work is dedicated to the study of the variability of the main antigenic envelope protein E among different strains of tick-borne encephalitis virus at the level of physical and chemical properties of the amino acid residues. E protein variants were extracted from then NCBI database. Four amino acid residues properties in the polypeptide sequences were investigated: the average volume of the amino acid residue in the protein tertiary structure, the number of amino acid residue hydrogen bond donors, the charge of amino acid residue lateral radical and the dipole moment of the amino acid residue.

A Second Mortuary Hiatus on Lake Baikal in Siberia and the Arrival of Small-Scale Pastoralism.

The spread of pastoralism in Asia is poorly understood, including how such processes affected northern forager populations. Lake Baikal's western shore has a rich Holocene archaeological record that tracks these processes. The Early Bronze Age here is evidenced by numerous forager burials.

Ortho-phthalic acid esters in lipophilic extract from the cell culture of Aconitum baicalense Turcz ex Rapaics 1907.

Optically active bis-2R(-)ethylhexyl o-phthalate was obtained with 0.18% yield from dry cultured cells of Aconitum baicalense Turcz ex Rapaics 1907 by extraction with petroleum ether followed by silica gel column chromatography. Its structure was confirmed by the analysis of C and H NMR spectra.

Modelling the structure of Zr-rich Pb(ZrTi)O, x = 0.4 by a multiphase approach.

Solid solution perovskite Pb(ZrTi)O (PZT) is an industrially important material. Despite the long history of experimental and theoretical studies, the structure of this material is still under intensive discussion. In this work, we have applied structure searching coupled with density functional theory methods to provide a multiphase description of this material at x = 0.