Optical spectroscopy and electronic structure of the GdCux compounds (x = 1, 2, 5)

Optical properties of the GdCu, GdCu2, and GdCu5 compounds with various crystal lattices have been investigated using ellipsometry in a spectral range of 0. 22-16 μm. Theoretical calculations of the electronic structure of these intermetallic compounds have been performed in the approximation of local electron density with the correction for strong electron correlations in a 4f shell of gadolinium ions. Based on the results of calculations, the interpretation of experimental spectra of interband optical conductivity has been proposed. The plasma and relaxation frequencies of conduction electrons have been determined. © 2013 Pleiades Publishing, Ltd

Computational assessment of environmental hazards of nitroaromatic compounds: influence of the type and position of aromatic ring substituents on toxicity

This study summarizes the results of our recent QSAR and QSPR investigations on prediction of numerous aspects of environmental behavior of nitro compounds. In this study, we applied the QSAR/QSPR models previously developed by our group for virtual screening of energetic compounds, their precursors and other compounds containing nitro groups. To make predictions on the environmental impact of nitro compounds, we analyzed the trends in the change of the experimentally obtained and QSAR/QSPR-predicted values of aqueous solubility, lipophilicity, Ames mutagenicity, bioavailability, blood–brain barrier penetration, aquatic toxicity on T. pyriformis and acute oral toxicity on rats as a function of chemical structure of nitro compounds. All the models were developed using simplex descriptors in combination with random forest (RF) modeling techniques. We interpreted the possible environmental impact (different toxicological properties) in terms of dividing considered nitro compounds based on hydrophobic and hydrophilic characteristics and in terms of the influence of their molecular fragments that promote and interfere with toxicity. In particular, we found that, in general, the presence of amide or tertiary amine groups leads to an increase in toxicity. Also, it was predicted that compounds containing a NO2 group in the para-position of a benzene ring are more toxic than meta-isomers, which, in turn, are more toxic than ortho-isomers. In general, we concluded that hydrophobic nitroaromatic compounds, especially the ones with electron-accepting substituents, halogens and amino groups, are the most environmentally hazardous

Tests of the Gravitational Inverse-Square Law

We review recent experimental tests of the gravitational inverse-square law and the wide variety of theoretical considerations that suggest the law may break down in experimentally accessible regions.Comment: 81 pages, 10 figures, submitted by permission of the Annual Review of Nuclear and Particle Science. Final version of this material is scheduled to appear in the Annual Review of Nuclear and Particle Science Vol. 53, to be published in December 2003 by Annual Reviews, http://AnnualReviews.or

Effect of electronic correlations on the electronic structure, magnetic and optical properties of the ternary RCuGe compounds with R = Tb, Dy, Ho, Er

In this study, the ab initio and experimental results for RCuGe ternary intermetallics were reported for R = Tb, Dy, Ho, Er. Our theoretical calculations of the electronic structure, employing local spin density approximation accounting for electron-electron correlations in the 4f shell of Tb, Dy, Ho, Er ions were carried in DFT+U method. The optical properties of the RCuGe ternary compounds were studied at a broad range of wavelengths. The spectral and electronic characteristics were obtained. The theoretical electron densities of states were taken to interpret the experimental energy dependencies of the experimental optical conductivity in the interband light-absorption region. From the band calculations, the 4f shell of the rare-earth ions was shown to provide the major contribution to the electronic structure, magnetic and optical properties of the RCuGe intermetallics. The accounting for electron-electron correlations in Tb, Dy, Ho, Er resulted in a good agreement between the calculated and experimental magnetic and optical characteristics. © 2020 by the authors.Russian Science Foundation, RSF: 18-72-10098Ministry of Science and Higher Education of the Russian Federation: AAAA-A18-118020190098-5, DST/INT/RFBR/IDIR/P-01/2016The theoretical studies are supported by the Russian Science Foundation, project grant No. 18-72-10098. The optical studies are supported by Ministry of Science and Higher Education of the Russian Federation (theme "Electron" No. AAAA-A18-118020190098-5). K.G.S. acknowledges financial support through Indo-Russian project: DST/INT/RFBR/IDIR/P-01/2016

Microscopic Calculation of Total Ordinary Muon Capture Rates for Medium - Weight and Heavy Nuclei

Total Ordinary Muon Capture (OMC) rates are calculated on the basis of the Quasiparticle Random Phase Approximation for several spherical nuclei from 90^Zr to 208^Pb. It is shown that total OMC rates calculated with the free value of the axial-vector coupling constant g_A agree well with the experimental data for medium-size nuclei and exceed considerably the experimental rates for heavy nuclei. The sensitivity of theoretical OMC rates to the nuclear residual interactions is discussed.Comment: 27 pages and 3 figure

Measurement of the Solar Neutrino Capture Rate by the Russian-American Gallium Solar Neutrino Experiment During One Half of the 22-Year Cycle of Solar Activity

We present the results of measurements of the solar neutrino capture rate in gallium metal by the Russian-American Gallium Experiment SAGE during slightly more than half of a 22-year cycle of solar activity. Combined analysis of the data of 92 runs during the 12-year period January 1990 through December 2001 gives a capture rate of solar neutrinos with energy more than 233 keV of 70.8 +5.3/-5.2 (stat.) +3.7/-3.2 (syst.) SNU. This represents only slightly more than half of the predicted standard solar model rate of 128 SNU. We give the results of new runs beginning in April 1998 and the results of combined analysis of all runs since 1990 during yearly, monthly, and bimonthly periods. Using a simple analysis of the SAGE results combined with those from all other solar neutrino experiments, we estimate the electron neutrino pp flux that reaches the Earth to be (4.6 +/- 1.1) E10/(cm^2-s). Assuming that neutrinos oscillate to active flavors the pp neutrino flux emitted in the solar fusion reaction is approximately (7.7 +/- 1.8) E10/(cm^2-s), in agreement with the standard solar model calculation of (5.95 +/- 0.06) E10/(cm^2-s).Comment: English translation of article submitted to Russian journal Zh. Eksp. Teor. Fiz. (JETP); 12 pages, 5 figures. V2: Added winter-summer difference and 2 reference

Nuclear magnetic relaxation of 3He in contact with an aerogel above the Fermi temperature

The spin kinetics of 3He in an aerogel has been studied above the Fermi temperature. The magnetic relaxation times T 1 and T 2 of adsorbed, gaseous, and liquid 3He in a 95% silica aerogel at a temperature of 1.5 K have been determined as functions of frequency by means of pulse nuclear magnetic resonance. It has been found that the time T 1 is linear in frequency in all three cases, whereas T 2 is independent of frequency. To explain the observed behavior of the longitudinal relaxation rate, a theoretical model of relaxation in the adsorbed layer of 3He taking into account the filamentary structure of the aerogel is proposed. © 2008 Pleiades Publishing, Ltd

Alarms about structural alerts

Integrative approach for safety assessment of new chemicals by combining structural alerts and QSAR models

Subexponential estimations in Shirshov's height theorem (in English)

In 1993 E. I. Zelmanov asked the following question in Dniester Notebook: "Suppose that F_{2, m} is a 2-generated associative ring with the identity x^m=0. Is it true, that the nilpotency degree of F_{2, m} has exponential growth?" We show that the nilpotency degree of l-generated associative algebra with the identity x^d=0 is smaller than Psi(d,d,l), where Psi(n,d,l)=2^{18} l (nd)^{3 log_3 (nd)+13}d^2. We give the definitive answer to E. I. Zelmanov by this result. It is the consequence of one fact, which is based on combinatorics of words. Let l, n and d>n be positive integers. Then all the words over alphabet of cardinality l which length is greater than Psi(n,d,l) are either n-divided or contain d-th power of subword, where a word W is n-divided, if it can be represented in the following form W=W_0 W_1...W_n such that W_1 >' W_2>'...>'W_n. The symbol >' means lexicographical order here. A. I. Shirshov proved that the set of non n-divided words over alphabet of cardinality l has bounded height h over the set Y consisting of all the words of degree <n. Original Shirshov's estimation was just recursive, in 1982 double exponent was obtained by A.G.Kolotov and in 1993 A.Ya.Belov obtained exponential estimation. We show, that h<Phi(n,l), where Phi(n,l) = 2^{87} n^{12 log_3 n + 48} l. Our proof uses Latyshev idea of Dilworth theorem application.Comment: 21 pages, Russian version of the article is located at the link arXiv:1101.4909; Sbornik: Mathematics, 203:4 (2012), 534 -- 55

THERMAL RADIATION FROM MAGNETIZED NEUTRON STARS: A look at the Surface of a Neutron Star.

Surface thermal emission has been detected by ROSAT from four nearby young neutron stars. Assuming black body emission, the significant pulsations of the observed light curves can be interpreted as due to large surface temperature differences produced by the effect of the crustal magnetic field on the flow of heat from the hot interior toward the cooler surface. However, the energy dependence of the modulation observed in Geminga is incompatible with blackbody emission: this effect will give us a strong constraint on models of the neutron star surface.Comment: 10 pages. tar-compressed and uuencoded postcript file. talk given at the `Jubilee Gamow Seminar', St. Petersburg, Sept. 1994