Hengzongshu/ArticleAgent huggingface dataset:
The present study delivers a computational approach for the understanding of the mechanism of phase transitions between polymorphs of small organic molecules.

By using state of the art periodic DFT calculations augmented with dispersion corrections and an external stress tensor together with gas-phase cluster calculations, we thoroughly explained the reversible phase transitions of three polymorphs of the model system, namely crystalline l-serine in the pressure range up to 8 GPa.

This study has shown that at the macroscopic level the main driving force of the phase transitions is the decrease in the volume of the crystal unit cell, which contributes to the enthalpy difference between the two forms, but not to the difference in their internal crystal energies. At the microscopic level we suggest that hydrogen bond overstrain leads to a martensitic-like, cooperative, displacive phase transition with substantial experimental hysteresis, while no such overstrain was found for the 'normal type', atom per atom, reconstructive phase transition. The predicted pressures for the phase transitions deducted by the minimum enthalpy criterion are in reasonable agreement with the observed ones. By delivering unambiguous explanations not provided by previous studies and probably not accessible to experiment, this work demonstrates the predictive and explanatory power of quantum chemistry, confirming its indispensable role in structural studies.
In recent years, carbon nanotubes (CNTs), including N-doped ones (N-CNTs), have received significant attention as supports for the construction of heterogeneous catalysts. In this work, we summarize our progress in the application of (N)-CNTs for immobilization of anionic metal-oxygen clusters or polyoxometalates (POMs) and use of (N)-CNTs-supported POM as catalysts for liquid-phase selective oxidation of organic compounds with the green oxidant–aqueous hydrogen peroxide. We discuss here the main factors, which favor adsorption of POMs on (N)-CNTs and ensure a quasi-molecular dispersion of POM on the surface and their strong attachment to the support. The effects of the POM nature, N-doping of CNTs, acid additives, and other factors on the POM immobilization process and catalytic activity/selectivity of the (N)-CNTs-immobilized POMs are analyzed. Particular attention is drawn to the critical issue of the catalyst stability and reusability. The scope and limitations of the POM/(N)-CNTs catalysts in H2O2-based selective oxidations are discussed.
New metal-organic frameworks (MOFs) based on zinc and cadmium ions, terephthalic acid, and flexible ligands 1,5-bis(imidazol-1-yl)pentane or 1,6-bis(imidazol-1-yl)hexane were prepared and characterized by X-ray diffraction, thermorgavimetric analysis and IR spectroscopy. The imidazolyl ligands were prepared by a new robust procedure involving the reaction between imidazole and 1,5-dibromopentane or 1,6-dibromohexane in a superbasic medium (KOH in DMSO). MOFs based on 1,5-bis(imidazol-1-yl)pentane had diamond topology (dia) and are triply interpenetrated. Ligands with longer spacer 1,6-bis(imidazol-1-yl)hexane, terephthalate ions and zinc(II) ions formed five-fold interpenetrated metal-organic framework also with dia topology, while cadmium(II) ions with the same ligands formed eight-connected uninodal net with a very rare self-penetrated topological type ilc and a point symbol 424.5.63. The influence of the chemical composition of MOFs on their photoluminescent properties is investigated and discussed in detail.
基于在KEKB不对称能量e+e-对撞机上使用Belle探测器在Upsilon(4S)共振处收集的772x10^6 B B-bar对最终数据样本

报告B->K pi, pi pi和KK衰变的分支比和直接CP不对称性(A_{CP})的测量，设置90%置信水平上限，计算部分宽度比，测试求和规则的有效性

确认Belle先前报告的大A_{CP}值，发现其他味特定模式的A_{CP}值与零一致，发现B^±->K^±π^0和B^0/B^0-bar->K^∓π^±之间CP不对称性差异，获得求和规则结果
Water‐soluble salts of anionic [Re 6 Q 8 (CN) 6 ] 4− (Q=S, Se, Te) chalcogenide octahedral rhenium clusters react with γ‐cyclodextrin (γ‐CD) producing a new type of inclusion compounds. Crystal structures determined through single‐crystal X‐ray diffraction analysis revealed supramolecular host–guest assemblies resulting from close encapsulations of the octahedral cluster within two γ‐CDs. Interestingly, nature of the inner Q ligands influences strongly the host–guest conformation. The cluster [Re 6 S 8 (CN) 6 ] 4− interacts preferentially with the primary faces of the γ‐CD while the bulkier clusters [Re 6 Se 8 (CN) 6 ] 4− and [Re 6 Te 8 (CN) 6 ] 4− exhibit specific interactions with the secondary faces of the cyclic host. Furthermore, analysis of the crystal packing reveals additional supramolecular interactions that lead to 2D infinite arrangements with [Re 6 S 8 (CN) 6 ] 4− or to 1D “bamboo‐like” columns with [Re 6 Se 8 (CN) 6 ] 4− and [Re 6 Te 8 (CN) 6 ] 4− species. Solution studies, using multinuclear NMR methods, ESI‐MS and Isothermal titration calorimetry (ITC) corroborates nicely the solid‐state investigations showing that supramolecular pre‐organization is retained in aqueous solution even in diluted conditions. Furthermore, ITC analysis showed that host–guest stability increases significantly ongoing from S to Te. At last, we report herein that deep inclusion alters significantly the intrinsic physical‐chemical properties of the octahedral clusters, allowing redox tuning and near IR luminescence enhancement.
The e+e−→ηγ cross section has been measured in the center-of-mass energy range 1.07–2.00 GeV using the decay mode η→3π0, π0→γγ. The analysis is based on 36 pb−1 of integrated luminosity collected with the SND detector at the VEPP-2000 e+e− collider. The measured cross section of about 40 pb at 1.5 GeV is explained by decays of the ρ(1450) and ϕ(1680) resonances.Received 29 December 2013DOI:https://doi.org/10.1103/PhysRevD.90.032002© 2014 American Physical Society
We introduce a series of interesting subgroups of finite index in Aut(F n ). One of them has index 42 in Aut(F 3) and infinite abelianization. This implies that Aut(F 3) does not have Kazhdan's property (T); see [15] and [5] for other proofs. We prove also that every subgroup of finite index in Aut(F n ), n ⩾ 3, which contains the subgroup of IA-automorphisms has a finite abelianization. We introduce a subgroup K(n) of finite index in Aut(F n ) and show, that its abelianization is infinite for n=3, and it is finite for n ⩾ 4. We ask, whether the abelianization of its commutator subgroup K(n)′ is infinite for n ⩾ 4. If so, then Aut(F n ) would not have Kazhdan's property (T) for n ⩾ 4.
We study the total cross section for the collision of two highly-virtual photons at large energies, taking into account the BFKL resummation of energy logarithms with full next-to-leading accuracy. A necessary ingredient of the calculation, the next-to-leading order impact factor for the photon to photon transition, has been calculated by Balitsky and Chirilli using an approach based on the operator expansion in Wilson lines. We extracted the result for the photon impact factor in the original BFKL calculation scheme comparing the expression for the photon-photon total cross section obtained in BFKL with the one recently derived by Chirilli and Kovchegov in the Wilson-line operator expansion scheme. We perform a detailed numerical analysis, combining different, but equivalent in nextto-leading accuracy, representations of the cross section with various optimization methods of the perturbative series. We compare our results with previous determinations in the literature and with the LEP2 experimental data. We find that the account of Balitsky and Chirilli expression for the photon impact factor reduces the BFKL contribution to the cross section to very small values, making it impossible to describe LEP2 data as the sum of BFKL and leading-order QED quark box contributions.
The work is devoted to an experimental study of the heat transfer when a water drop falls on a heated horizontal surface, which is a thin constantan foil coated with a fluoropolymer film. Using infrared thermography data, the temperature distributions on the opposite side of the foil from the drop are obtained. The graphs of the temperature distribution along the line passing through the center of the foil with the drop is plotted. The data obtained will be used to calculate the heat flux density in the region of the dynamic contact line of the drop.
We discuss methods for coherently controlling mesoscopic atomic ensembles where the number of atoms varies randomly from one experimental run to the next. The proposed schemes are based on adiabatic passage and Rydberg blockade and can be used for implementation of a scalable quantum register formed by an array of randomly loaded optical dipole traps.
Some plant species have 'melanin-like' black seed pigmentation. However, the chemical and genetic nature of this 'melanin-like' black pigment have not yet been fully explored due to its complex structure and ability to withstand almost all solvents. Nevertheless, identification of genetic networks participating in trait formation is key to understanding metabolic processes involved in the expression of 'melanin-like' black seed pigmentation.

The aim of the current study was to identify differentially expressed genes (DEGs) in barley near-isogenic lines (NILs) differing by allelic state of the Blp (black lemma and pericarp) locus.RNA-seq analysis of six libraries (three replicates for each line) was performed. A total of 957 genome fragments had statistically significant changes in expression levels between lines BLP and BW, with 632 fragments having increased expression levels in line BLP and 325 genome fragments having decreased expression. Among identified DEGs, 191 genes were recognized as participating in known pathways. Among these were metabolic pathways including 'suberin monomer biosynthesis', 'diterpene phytoalexins precursors biosynthesis', 'cutin biosynthesis', 'cuticular wax biosynthesis', and 'phenylpropanoid biosynthesis, initial reactions'. Differential expression was confirmed by real-time PCR analysis of selected genes.

Metabolic pathways and genes presumably associated with black lemma and pericarp colour as well as Blp-associated resistance to oxidative stress and pathogens, were revealed. We suggest that the black pigmentation of lemmas and pericarps is related to increased level of phenolic compounds and their oxidation. The effect of functional Blp on the synthesis of ferulic acid and other phenolic compounds can explain the increased antioxidant capacity and biotic and abiotic stress tolerance of black-grained cereals. Their drought tolerance and resistance to diseases affecting the spike may also be related to cuticular wax biosynthesis. In addition, upregulated synthesis of phytoalexins, suberin and universal stress protein (USP) in lemmas and pericarps of the Blp carriers may contribute to their increased disease resistance. Further description of the DEGs haplotypes and study of their association with physiological characteristics may be useful for future application in barley pre-breeding.
The cross section of the process e + e − → π + π − has been measured in the Spherical Neutral Detector (SND) experiment at the VEPP-2000 e + e − collider VEPP-2000 in the energy region 525 < $$ \sqrt{s} $$ s < 883 MeV.

The measurement is based on data with an integrated luminosity of about 4.6 pb − 1 . The systematic uncertainty of the cross section determination is 0.8% at $$ \sqrt{s} $$ s > 0 . 600 GeV.

The ρ meson parameters are obtained as m ρ = 775 . 3 ± 0 . 5 ± 0 . 6 MeV, Γ ρ = 145 . 6 ± 0 . 6 ± 0 . 8 MeV, B ρ → e + e− × B ρ → π + π− = (4 . 89 ± 0 . 02 ± 0 . 04) × 10 − 5 , and the parameters of the e + e − → ω → π + π − process, suppressed by G -parity, as B ω → e + e− × B ω → π + π− = (1 . 32 ± 0 . 06 ± 0 . 02) × 10 − 6 and and ϕ ρω = 110 . 7 ± 1 . 5 ± 1 . 0 degrees.
The latter are derived from the analysis of the available data concerning the evaporation of polyatomic and monatomic gases.

Semi-empirical procedure of obtaining the boundary conditions for strong evaporation of a polyatomic gas from a plane surface is proposed. The procedure is based on specifying the dependencies of specific momentum and enthalpy of the flow from the gas flow rate.

The procedure predicts the exactly sonic terminal velocity of the flow and leads to some corrections of existing boundary conditions in transonic region. Thus, for j = 2 and sonic flow the corrections for pressure, temperature and fraction of back-scattered molecules are about 0.7%, -3% and -8%.
This paper is a reply to the criticism of our work on particle production in modified gravity by D. Gorbunov and A. Tokareva. We show that their arguments against efficient particle production are invalid. $F(R)$ theories can lead to an efficient generation of high energy cosmic rays in contracting systems.
Рассматриваются стационарные решения для задачи о магнитогидродинамическом движении несжимаемой полимерной жидкости над бесконечным вращающимся диском.

Мы используем представление решения, аналогичное автомодельному решению Кармана для вязкой жидкости.

Приводятся примеры численных стационарных решений для различных значений параметров магнитного поля.
The reaction of the silver salt Ag[Al{OC(CF3)3}4] (1) with the P2 ligand complex [Cp2Mo2(CO)4(η2-P2)] (2) and the organic ditopic linker trans-1,2-di(pyridine-4-yl)ethene (dpe) results in the formation of four novel organometallic–organic hybrid compounds. Depending on the reaction conditions, the two-dimensional networks [{Cp2Mo2(CO)4(μ4,η1:1:2:2-P2)}(μ,η1:1-C12H10N2)Ag]n[Al{OC(CF3)3}4]n·0.075nCH2Cl2·1.425nC6H6 (3) and [{Cp2Mo2(CO)4(μ3,η2:2:2-P2)}2(μ,η1:1-C12H10N2)3Ag2]n[Al{OC(CF3)3}4]2n·2nC7H8 (4) are accessible. The latter shows a two-dimensional (2D) → 2D interpenetration structure. Furthermore, the formation of a unique three-dimensional polymer [{Cp2Mo2(CO)4(μ4,η1:1:2:2-P2)}(μ,η1:1-C12H10N2)Ag]n[Al{OC(CF3)3}4]n·0.3nCH2Cl2 (5b) together with another 2D polymer [{Cp2Mo2(CO)4(μ4,η1:1:2:2-P2)}(μ,η1:1-C12H10N2)3Ag2]n[Al{OC(CF3)3}4]2n·0.75CH2Cl2·0.5C7H8 (5a) was observed. In three of these polymers, unprecedented organometallic nodes were realized including one, two, or even four silver cations. All products were characterized by X-ray structural analysis and classified by the structural characteristics in three different network topologies.
An experimental study of hydrodynamics and heat transfer under conditions of filtering of water and aqueous solution of glycerol through a porous insert in the channel was carried out. The values of the coefficient of hydraulic resistance and heat transfer for a chaotic backfill of balls with a diameter of 3.2 mm for filtering water and 47% glycerol solution have been determined. Three flow regimes were investigated: inertial, transient and turbulent. It has been found that, depending on the filtering mode through the porous insert, there are various laws of heat transfer. Comparison of the obtained results on heat transfer in ball fillings with the available literature data has been carried out. The obtained experimental data are in good agreement with the data of numerical calculations. For the thermal stabilization section at high values of the Reynolds number they are in good agreement with the data obtained by filtering air through a porous medium.
In this paper we study the emergence and development of roll waves in two-layer fluid flow in a Hele-Shaw cell. We propose the mathematical model of such flow and define the conditions of transition from stable state to instability in the form of the roll waves. We find out the physical parameters of flows at which the roll waves exist. A linear stability analysis and the Whitham criterion of roll waves existence are used for solving the problem and arrive to identical conclusions on depths of upper and lower layers at which violation of flow stability occurs. The numerical calculations for the obtained mathematical model at found ratios of densities, viscosities and depths of layers are performed. They confirm development of the roll waves of finite amplitude from small oscillations of the interface.
The desorption of excited rubidium atoms off the surface of helium nanodroplets is studied in detail

using femtosecond time-resolved photoion and photoelectron imaging spectroscopy in combination with quantum wave-packet simulations

The good agreement of the measured time-dependent velocity distributions with the simulation when exciting the Rb dopant atoms into the $6p$ state supports the pseudodiatomic model for the Rb-He droplet interaction, even on the level of quantum wave-packet dynamics. Time-resolved photoelectron spectra reveal the partitioning of excitation energy into the dopant and the droplet degrees of freedom.
Pulsed dipolar electron paramagnetic resonance (EPR) spectroscopy is a powerful tool for structural studies of biomolecules and their complexes. This method, whose applicability has been recently extended to room temperatures, requires immobilization of the studied biosystem to prevent averaging of dipolar couplings; at the same time, the modification of native conformations by immobilization must be avoided.

In this work, we provide first demonstration of room-temperature EPR distance measurements in nucleic acids using saccharides trehalose, sucrose, and glucose as immobilizing media. We propose an approach that keeps structural conformation and unity of immobilized double-stranded DNA.

Remarkably, room-temperature electron spin dephasing time of triarylmethyl-labeled DNA in trehalose is noticeably longer compared to previously used immobilizers, thus providing a broader range of available distances. Therefore, saccharides, and especially trehalose, can be efficiently used as immobilizers of nucleic acids, mimicking native conditions and allowing wide range of structural EPR studies at room temperatures.
Inhalation of air-dispersed sub-micrometre and nano-sized particles presents a risk factor for animal and human health. Here, we show that nasal aerodynamics plays a pivotal role in the protection of the subterranean mole vole Ellobius talpinus from an increased exposure to nano-aerosols. Quantitative simulation of particle flow has shown that their deposition on the total surface of the nasal cavity is higher in the mole vole than in a terrestrial rodent Mus musculus (mouse), but lower on the olfactory epithelium. In agreement with simulation results, we found a reduced accumulation of manganese in olfactory bulbs of mole voles in comparison with mice after the inhalation of nano-sized MnCl2 aerosols. We ruled out the possibility that this reduction is owing to a lower transportation from epithelium to brain in the mole vole as intranasal instillations of MnCl2 solution and hydrated nanoparticles of manganese oxide MnO · (H2O)x revealed similar uptake rates for both species. Together, we conclude that nasal geometry contributes to the protection of brain and lung from accumulation of air-dispersed particles in mole voles.
Bumblebees of the subgenus Bombus s. str. dominate (or used to dominate) many north temperate pollinator assemblages and include most of the commercial bumblebee pollinator species. Several species are now in serious decline, so conservationists need to know precisely which ones are involved. The problem is that many Bombus s. str. species are cryptic, so that species identification from morphology may be impossible for some individuals and is frequently misleading according to recent molecular studies. This is the first review of the entire subgenus to: (1) avoid fixed a priori assumptions concerning the limits of the problematic species; and (2) sample multiple sites from across the entire geographic ranges of all of the principal named taxa worldwide; and (3) fit an explicit model for how characters change within an evolutionary framework; and (4) apply explicit and consistent criteria within this evolutionary framework for recognising species. We analyse easily-obtained DNA (COI-barcode) data for 559 sequences from 279 localities in 33 countries using general mixed Yule-coalescent (GMYC) models, assuming only the morphologically distinctive species B. affinis Cresson, B. franklini (Frison), B. ignitus Smith and B. tunicatus Smith, and then recognise other comparable COI-barcode groups as putative species. These species correspond to modified concepts of the taxa B. cryptarum (Fabricius), B. hypocrita Pérez, B. jacobsoni Skorikov, B. lantschouensis Vogt n. stat., B. longipennis Friese, B. lucorum (Linnaeus), B. magnus Vogt, B. minshanensis Bischoff n. stat., B. occidentalis Greene, B. patagiatus Nylander, B. sporadicus Nylander, B. terrestris (Linnaeus) and B. terricola Kirby (a total of 17 species). Seven lectotypes are designated. Our results allow us for the first time to diagnose all of the putative species throughout their global ranges and to map the extent of these geographic ranges.
We compare four numerical methods for the prediction of missing values in four different datasets [1]. These methods are 1) the hierarchical maximum likelihood estimation (ℋ‐MLE), and three machine learning (ML) methods, which include 2) k‐nearest neighbors (kNN), 3) random forest, and 4) Deep Neural Network (DNN).

The MLE method requires a lot of linear algebra computations and works fine on almost all datasets. Its result can be improved by taking a smaller threshold and more accurate hierarchical matrix arithmetics.

From the ML methods, the best results (for considered datasets) were obtained by the kNN method with three (or seven) neighbors. On one dataset, the MLE method showed a smaller error than the kNN method, whereas, on another, the kNN method was better. To our surprise, the well‐known kNN method produces similar results as ℋ‐MLE and worked much faster.
One of the most common comorbid pathology is asthma and arterial hypertension. For experimental modeling of comorbidity we have used spontaneously hypertensive rats with ovalbumin (OVA)-induced asthma. Rats were randomly divided into three groups: control group, OVA-induced asthma group; OVA-induced asthma + IL10 shRNA interference group. Target gene ( IL10 ) was predicted by ANDSystem. We have demonstrated that RNA-interference of IL10 affected cardiovascular (tested using Millar microcatheter system) as well as respiratory functions (tested using force-oscillation technique, Flexivent) in rats. We have shown that during RNA-interference of IL10 gene in vivo there were changes in both cardiac and lung function parameters. These changes in the cardiovascular parameters can be described as positive. But the more intensive heart workload can lead to exhaust and decompensation of the heart functions. Knockdown of IL10 gene in asthma modeling induces some positive changes in respiratory functions of asthmatic animals such as decreased elastance and increased compliance of the lungs, as well as less pronounced pathomorphological changes in the lung tissue. Thus, we provide the data about experimentally confirmed functionality changes of the target which was in silico predicted to be associated with both asthma and hypertension – in our new experimental model of comorbid pathology.
У межах ХХ Міжнародної Гамовської конференції-школи, що мала назву «Астрономія та за її межами: астрофізика, космологія та гравітація, фізика високих енергій, фізика астрочастинок, радіоастрономія та астробіологія» й проходила з 9 по 16 серпня 2020 р. у Одеському національному університеті імені І.І. Мечникова (м. Одеса, Україна), 13.08.2020 відбувалася робота Біологічної секції: «Важливість ідей Г. Гамова для біології 21-ого століття».
conventional polymer matrices of CNT-based saturable absorbers

polymer-free carbon nanotube (CNT) films used as a saturable absorber in an all-fibre laser, free-standing single-walled CNT films fabricated by an aerosol method, Er all-fibre ring laser

Application of polymer-free CNT films solves problems related to degradation of conventional polymer matrices and paves the way to longer-lasting and more reliable saturable absorbers compatible with all-fibre laser configurations