Symmetry adapted ro-vibrational basis functions for variational nuclear motion calculations: TROVE approach

We present a general, numerically motivated approach to the construction of symmetry adapted basis functions for solving ro-vibrational Schr\"{o}dinger equations. The approach is based on the property of the Hamiltonian operator to commute with the complete set of symmetry operators and hence to reflect the symmetry of the system. The symmetry adapted ro-vibrational basis set is constructed numerically by solving a set of reduced vibrational eigenvalue problems. In order to assign the irreducible representations associated with these eigenfunctions, their symmetry properties are probed on a grid of molecular geometries with the corresponding symmetry operations. The transformation matrices are re-constructed by solving over-determined systems of linear equations related to the transformation properties of the corresponding wavefunctions on the grid. Our method is implemented in the variational approach TROVE and has been successfully applied to a number of problems covering the most important molecular symmetry groups. Several examples are used to illustrate the procedure, which can be easily applied to different types of coordinates, basis sets, and molecular systems

Grain sizes and dislocation densities in fcc-metallic materials processed by warm to hot working

Our just received results on the deformation microstructures evolved in a mediumMn austenitic steel during large strain warm to hot rolling were analyzed with a reference to other alloys with face centred cubic lattices and relatively low stacking fault energies. The structural changes were characterized by the development of dynamic recovery (DRV) and dynamic recrystallization (DRX). The deformation grain size decreased while the dislocation density increased with a decrease in deformation temperatur

The χ2\chi^2 - divergence and Mixing times of quantum Markov processes

We introduce quantum versions of the $\chi^2$-divergence, provide a detailed analysis of their properties, and apply them in the investigation of mixing times of quantum Markov processes. An approach similar to the one presented in [1-3] for classical Markov chains is taken to bound the trace-distance from the steady state of a quantum processes. A strict spectral bound to the convergence rate can be given for time-discrete as well as for time-continuous quantum Markov processes. Furthermore the contractive behavior of the $\chi^2$-divergence under the action of a completely positive map is investigated and contrasted to the contraction of the trace norm. In this context we analyse different versions of quantum detailed balance and, finally, give a geometric conductance bound to the convergence rate for unital quantum Markov processes

УПРАВЛІННЯ ФІНАНСОВОЮ БЕЗПЕКОЮ БАНКІВ: ІНСТРУМЕНТАРІЙ МОДЕЛЮВАННЯ

The article is devoted to the development of the complex of economic and mathematical models to support decision–making on managing commercial banks financial security. Aggregated model of management system of commercial banks financial security is presented. Basic conceptual scheme of the bank’s financial security management is developed.The proposed modern modeling tools on the bases of multivariate, econometric, simulation methods and decision making methods make possible to do integrated complex analysis at all levels of the banking market. The results of research in particular assessment and analysis of the survival and spread of crises in the banking market, the research of the particular bank financial security level dynamics in terms of external and internal factors are the basis for the formation and selection of scenarios of financial security ensuring taking into account the features, opportunities and competitive advantages of each bank. The implementation of the proposed modeling tools of financial security makes possible to improve the efficiency and effectiveness of the commercial bank activity and its financial security level.В работе разработан комплекс экономико–математических моделей поддержки принятия решений по управлению финансовой безопасностью коммерческого банка. Представлена агрегированная модель системы управления финансовой безопасностью коммерческого банка. Разработана базисная концептуальная схема процесса управления финансовой безопасностью коммерческого банка. Предложено современный инструментарий моделирования на основе оценки и анализа выживаемости и распространения кризисных ситуаций на банковском рынке, исследования динамики уровня финансовой безопасности конкретного банка в условиях внешних и внутренних факторов влияния для формирования и выбора сценариев обеспечения финансовой безопасности, их внедрения и оценки эффективности реализации.В роботі розроблено комплекс економіко–математичних моделей підтримки прийняття рішень з управління фінансовою безпекою комерційного банку. Представлена агрегована модель системи управління фінансовою безпекою комерційного банку. Розроблена базисна концептуальна схема процесу управління фінансовою безпекою комерційного банку. Запропоновано сучасний інструментарій моделювання на основі оцінки та аналізу виживаності та розповсюдження кризових ситуацій на банківському ринку, дослідження динаміки рівня фінансової безпеки конкретного банку в умовах зовнішніх і внутрішніх факторів впливу для формування та вибору сценаріїв забезпечення фінансової безпеки, їх впровадження та оцінки ефективності реалізації

Contributions of localized MO's to the magnetic shielding constants of protons in YPX3 molecules

1. Calculations of the magnetic shielding constants of the protons in the O=PMe3 and S=PMe3 molecules have been carried out. 2. The decisive contribution to the shielding of a proton is made by the C-H bond itself, and it is transferred fairly completely from one molecule to another. 3. Diagrams of the isoshielding lines of the P-O and P-C bonds have been calculated, and they can be used for the analysis of the chemical shifts caused by the influence of these bonds in systems with similar environments for the phosphorus atom. © 1986 Plenum Publishing Corporation

Contribution of localized molecular orbitals to the proton magnetic screening constant of PX3 molecules

1. A calculation of the magnetic screening constants of the protons in the PH3 and P(CH3)3 molecules with the aid of localized molecular orbitals has been carried out for the first time. 2. The contribution to σ from the canonical and localized molecular orbitals coincide with sufficient accuracy. 3. Localized molecular orbitals make it possible to individually evaluate the contribution of the bonds and lone pairs to the magnetic screening constant. © 1980 Plenum Publishing Corporation

Structure and electrical conductivity of cobalt-doped Bi 26Mo10O69

The existence boundaries, structures, and transport parameters of Bi 1 - x Co x [Bi12O14]Mo 5O20 ± δ and Bi[Bi12O 14]Mo5 - y Co y O20 ± δ solid solutions, which have a unique columnar structure, were studied. Electrical conductivity in these solid solutions was studied by impedance spectroscopy. © 2013 Pleiades Publishing, Ltd

Preclinical Evaluation of Antitumor Efficacy of a New Radiopharmaceutical Based on Thermoresponsive Carrier and Samarium-153

This work is devoted to studying the in vivo antitumor efficacy of the new injection radiopharmaceutical based on thermoresponsive polymer and β−-emitting radionuclide samarium-153 (153Sm-KARP-CheM). The study of in vivo antitumor efficacy was performed using mice F1 and C57Bl/6 with transplanted subcutaneously sarcoma S37 and melanoma B16, respectively. The animals received single intratumoral bolus injections of 37 MBq (1 mCi), or 18.5 MBq (0.5 mCi) of 153Sm-KARP-CheM, or saline in a volume 0.1 ml. The efficacy of antitumortreatment was evaluated using tumor growth inhibition index (TGI, %) and increase of average life span (ILS, %). The most meaningful therapeutic efficacy after intratumoral injection of 153Sm-KARPCheM was observed in melanoma-bearing mice C57Bl/6. The highest values of TGI for melanoma B16 were 79.5% and 79.6% after treatment with 18.5 MBq or 37 MBq, respectively. An increase of average life span by 17.1% was found in group of melanoma-bearing mice treated with 37 MBq of 153Sm-KARP-CheM only. Tumor growth inhibition of sarcoma S37 was slightly lower as compared with melanoma B16: 62.5% and 59.0% in 37 MBq and 18.5 MBq groups, respectively. 153Sm-KARP-CheM didn’t increase average life span of treated animals. In conclusion, 153Sm-KARP-CheM seems to be effective radiopharmaceutical for local tumor radiotherapy. Keywords: thermoresponsive polymer, samarium-153, radionuclide therapy of cancer, sarcoma S37, melanoma B16, antitumor efficacy

Synthesis, structure, and conductivity of BINBVOX ceramics

The preparation and the structure and transport characteristics of Bi 4V2 - x Nb x O11 (BINBVOX) were studied. A comparative analysis of the synthesis of solid solutions was performed. The sintering of ceramics and the electrical conductivity as a function of temperature, composition and partial oxygen pressure were studied. © 2013 Pleiades Publishing, Ltd

Electrochemical characteristics, thermal and chemical compatibility in the La0.7Sr0.3CoO3 electrode-γ-BIFEVOX electrolyte system

The electrochemical characteristics and compatibility of components of the electrode-electrolyte system, where the electrolyte is chosen to be γ-BIFEVOX compositions crystallizing in a stable tetragonal phase and the cathode material is chosen to be composite electrodes of composition La 0.7Sr0.3CoO3 + Bi4V 1.7Fe0.3O11-δ, were studied. © 2013 Pleiades Publishing, Ltd