Highly Hydroxylated Buckminsterfullerene Complexes with an Endohedral Iodide Anion.

The properties of the complexes I@C(OH) and I@C(OH) have been determined using the quantum chemical DFT PBE0 method to assess the possibility of synthesis of highly hydroxylated fullerene -iodides for the use in radiotherapy of different organs. The arrangement of the hydroxyl groups corresponds to the location of halogen atoms in ()-CF and ()-CCl. Negative-charged iodine is localized in the center of the fullerene cavity and has no significant influence on the IR spectra of hydroxylated fullerenes.

Compound-tunable embedding potential method: analysis of pseudopotentials for Yb in YbF, YbF, YbCl and YbCl crystals.

The compound-tunable embedding potential (CTEP) method developed in [Lomachuk , , 2020, , 17922; Maltsev , , 2021, , 205105] to describe the electronic structure of fragments and point defects in materials is applied to crystals containing periodically arranged lanthanide atoms, which can have an open 4f-shell. We consider YbF, YbF, YbCl, and YbCl crystals for the pilot CTEP studies such that 4f-electrons are not treated explicitly at the CTEP generation stages. Instead, the pseudopotentials with 60 and 59 electrons in the core for Yb(II) and Yb(III), correspondingly, are applied and the latter treats the "4f-hole-in-core".

Actinide and lanthanide molecules to search for strong CP-violation.

The existence of the fundamental CP-violating interactions inside the nucleus leads to the existence of a nuclear Schiff moment. The Schiff moment potential corresponds to the electric field localized inside the nucleus and directed along its spin. This field can interact with electrons of an atom and induce the permanent electric dipole moment (EDM) of the whole system.

[The effects of a trehalose-based drug used after laser keratorefractive surgeries].

Purpose: To analyze the effectiveness of artificial tear drops Thealoz (trehalose 3%) in the correction of dry eye syndrome (DES) after ReLEx SMILE and FEMTO LASIK keratorefractive surgeries.

Material And Methods: The study included 20 patients (40 eyes) who underwent a keratorefractive surgery and were prescribed instillations of Thealoz artificial tear drops for the correction of dry eye syndrome. Patients were divided into 2 group: the 1 group consisted of 10 patients who underwent ReLEx SMILE surgery, the 2nd group - 10 patients after FEMTO LASIK.

Compound-tunable embedding potential: which oxidation state of uranium and thorium as point defects in xenotime is favorable?

Modern strategies for the safe handling of high level waste (HLW) and its long-term disposal in deep geological formations include the immobilization of radionuclides in the form of mineral-like matrices. The most promising matrices for the immobilization of actinides are ceramic forms of waste based on phosphate minerals such as monazite, xenotime, and cheralite. However, the mechanism of substitution of lanthanides and Y by actinides in phosphate minerals is not entirely clear.

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units.

Developed over the past decade, TeraChem is an electronic structure and ab initio molecular dynamics software package designed from the ground up to leverage graphics processing units (GPUs) to perform large-scale ground and excited state quantum chemistry calculations in the gas and the condensed phase. TeraChem's speed stems from the reformulation of conventional electronic structure theories in terms of a set of individually optimized high-performance electronic structure operations (e.g.

[Artificial tear drops Thealoz in the correction of dry eye syndrome after keratorefractive surgery].

Purpose: To analyze the effectiveness of artificial tear drops Thealoz (trehalose 3%) in the correction of dry eye syndrome (DES) after keratorefractive surgery based on instrumental monitoring of the condition of eye surface.

Material And Methods: The study included 20 patients (40 eyes) who underwent a keratorefractive surgery and were prescribed instillations of Thealoz artificial tear drops for the correction of dry eye syndrome. Patients were divided into 2 groups: the 1st group consisted of 10 patients who underwent ReLEx SMILE surgery, the 2 group - 10 patients after FEMTO LASIK.

[Syndrome of mild encephalopathy with a reversible splenial corpus callosum lesion].

Mild encephalopathy with a reversible splenial lesion (MERS) is a clinico-radiological syndrome that has been associated with a variety of underlying etiologies including viral and bacterial infections, epilepsy and antiepileptic drug cessation, hypoglycemia and electrolyte imbalance. We report a case of a 24-year-old woman who had an isolated splenial lesion in the corpus callosum on neuroimaging associated with MERS.

LCAO-based theoretical study of PbTiO3 crystal to search for parity and time reversal violating interaction in solids.

An experiment towards the search for the interaction of the Schiff moment (S) of the (207)Pb nuclei with electrons in PbTiO3 crystal which violates the time reversal (T) and space parity (P) symmetries was proposed by Mukhamedjanov and Sushkov [Phys. Rev. A 72, 034501 (2005)].

[RADIATION HYGIENIC MONITORING AT THE AREA OF THE LOCATION OF THE FAR EASTERN CENTER FOR RADIOACTIVE WASTE MANAGEMENT (FEC "DALRAO"--BRANCH OF FSUE "ROSRAO")].

Intensification ofactivities in the field of spent nuclear fuel (SNF) and radioactive waste (RW) management in the Far East region of Russia assumes an increase of the environmental load on the territories adjacent to the enterprise and settlements. To ensure radiation safety during works on SNF and radioactive waste management in the standard mode of operation and during the rehabilitation works in the contaminated territories, there is need for the optimization of the existing system of radiation-hygienic monitoring, aimed at the implementation of complex dynamic observation of parameters of radiation-hygienic situation and radiation amount of the population living in the vicinity of the Far Eastern Center for Radioactive Waste Management (FEC "DALRAO"). To solve this problem there is required a significant amount of total and enough structured information on the character of the formation of the radiation situation, the potential ways of the spread of man-made pollution to the surrounding area, determining the radiation load on the population living in the vicinity of the object.

[RADIATION SAFETY DURING REMEDIATION OF THE "SEVRAO" FACILITIES].

Within a framework of national program on elimination of nuclear legacy, State Corporation "Rosatom" is working on rehabilitation at the temporary waste storage facility at Andreeva Bay (Northwest Center for radioactive waste "SEVRAO"--the branch of "RosRAO"), located in the North-West of Russia. In the article there is presented an analysis of the current state of supervision for radiation safety of personnel and population in the context of readiness of the regulator to the implementation of an effective oversight of radiation safety in the process of radiation-hazardous work. Presented in the article results of radiation-hygienic monitoring are an informative indicator of the effectiveness of realized rehabilitation measures and characterize the radiation environment in the surveillance zone as a normal, without the tendency to its deterioration.

Predictions for the leptonic Dirac CP violation phase: a systematic phenomenological analysis.

We derive predictions for the Dirac phase [Formula: see text] present in the [Formula: see text] unitary neutrino mixing matrix [Formula: see text], where [Formula: see text] and [Formula: see text] are [Formula: see text] unitary matrices which arise from the diagonalisation, respectively, of the charged lepton and the neutrino mass matrices. We consider forms of [Formula: see text] and [Formula: see text] allowing us to express [Formula: see text] as a function of three neutrino mixing angles, present in , and the angles contained in [Formula: see text]. We consider several forms of [Formula: see text] determined by, or associated with, symmetries, tri-bimaximal, bimaximal, etc.

[Radio-ecological situation in the area of JSC "Priargunsky Production Mining and Chemical Association"].

In order to assess the radioecological situation created in the area of the location of diversified uranium mining enterprise "Priargunsky Production Mining and Chemical Association" (PIMCU) there was investigated the radioactivity of a number of the compartments of environment, both at the industrial site and beyond it, as well as the volume activity of radon inside the ground and working premises. Radioecological situation in the vicinity of the uranium mines was performed in comparison with the background (fixed reference, control) district, where there is no uranium mining. Performed studies have shown the significant excess content of 226Ra, 232Th, 210Pb, 222Rn in soil, water open water bodies and local foods near uranium mines compared to areas outside the zone of influence of uranium mining that allows to make a conclusion about the significant technogenic pollution of local areas of the plant and adjoining territory.

CP-violating effect of the Th nuclear magnetic quadrupole moment: accurate many-body study of ThO.

Investigations of CP violation in the hadron sector may be done using measurements in the ThO molecule. Recent measurements in this molecule improved the limit on the electron electric dipole moment (EDM) by an order of magnitude. Another time-reversal (T) and parity (P)-violating effect in 229ThO is induced by the nuclear magnetic quadrupole moment.

Theoretical study of thorium monoxide for the electron electric dipole moment search: electronic properties of H(3)Δ(1) in ThO.

Recently, improved limits on the electron electric dipole moment, and dimensionless constant, kT,P, characterizing the strength of the T,P-odd pseudoscalar-scalar electron-nucleus neutral current interaction in the H(3)Δ1 state of ThO molecule were obtained by the ACME collaboration [J. Baron et al., Science 343, 269 (2014)].

[Regulatory supervision and radiation survey in the area of location of former military technical bases].

Activities related to the rehabilitation of areas and facilities of the temporary storage of spent nuclear fuel and radioactive waste (SNF and RW) at Andreeva Bay and Gremikha on the Kola Peninsula and in the Primorsky Krai in the Russian Far East is an important component of the regulatory functions of the Federal Medical biological Agency (FMBA of Russia). Technical support to the FMBA of Russia in this activity is provided by A.L Burnazyan Federal Medical Biophysical Center Main research interests include evaluation of radiological threats to determine the priority directions of regulation, a detailed analysis of the radiation situation at areas, territories and in vicinity of temporary waste storage facilities, radiation control and environmental monitoring, the development of digital maps and geoinformation systems, project expertise in the field of rehabilitation of PVC including the management of SNF and RW Implementation of these natural, practical and theoretical works is completed by development a set of regulatory documents ensuring adherence to radiation safety for the stuff population and the environment, and the also documents governing the management of SNF and RW waste in the territories of PVC.

Communication: theoretical study of ThO for the electron electric dipole moment search.

An experiment to search for the electron electric dipole moment (eEDM) on the metastable H(3)Δ1 state of ThO molecule was proposed and now prepared by the ACME Collaboration [http://www.electronedm.org].

Relativistic density functional theory modeling of plutonium and americium higher oxide molecules.

The results of electronic structure modeling of plutonium and americium higher oxide molecules (actinide oxidation states VI through VIII) by two-component relativistic density functional theory are presented. Ground-state equilibrium molecular structures, main features of charge distributions, and energetics of AnO3, AnO4, An2On (An=Pu, Am), and PuAmOn, n = 6-8, are determined. In all cases, molecular geometries of americium and mixed plutonium-americium oxides are similar to those of the corresponding plutonium compounds, though chemical bonding in americium oxides is markedly weaker.

The molecular frame electric dipole moment and hyperfine interactions in hafnium fluoride, HfF.

The (1,0) [17.9]2.5-X(2)Δ(3∕2) band of hafnium monofluoride (HfF) has been recorded using high-resolution laser-induced fluorescence spectroscopy both field-free and in the presence of a static electric field.

Independent regulatory examination of radiation situation in the areas of spent nuclear fuel and radioactive wastes storage in the Russian far east.

This paper describes the findings of the radiation situation analysis on-site near Sysoeva and Razbojnik Bays. The results of radiation monitoring performed by radiological laboratory of DalRAO and studies performed by the experts from the Burnasyan Federal Medical Biophysical Centre have been used in the course of analysis. On the industrial sites, gamma dose rate reaches 60 µSv h(-1), and the specific activities of man-made radionuclides in soil reach 2.

The structures of tellurium(IV) halides in the gas phase and as solvated molecules.

The structures of molecular tellurium tetrafluoride and tellurium tetrachloride were determined by a combination of gas-phase electron diffraction, mass spectrometry and quantum chemical calculations. The combined GED/MS experiments showed no evidence of decomposition of TeF(4) and TeCl(4). No ions of oligomeric (dimeric, trimeric, etc.

Two-component relativistic density functional theory modeling of the adsorption of element 114(eka-lead) on gold.

A cluster modeling of the interaction of an eka-Pb atom with the stable Au(111) surface using accurate small-core relativistic pseudopotentials and two-component non-collinear DFT is reported. The results obtained with two different types of exchange-correlation functionals (generalized-gradient and hybrid) are generally consistent and give rise to E114/Au(111) adsorption energy estimates within the range 0.4-0.