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

Monotonic non-linear transformations as a tool to investigate age-related effects on brain white matter integrity: A Box-Cox investigation

Non-linear effects of age on white matter integrity are ubiquitous in the brain and indicate that these effects are more pronounced in certain brain regions at specific ages. Box–Cox analysis is a technique to increase the log-likelihood of linear relationships between variables by means of monotonic non-linear transformations. Here we employ Box–Cox transformations to flexibly and parsimoniously determine the degree of non-linearity of age-related effects on white matter integrity by means of model comparisons using a voxel-wise approach. Analysis of white matter integrity in a sample of adults between 20 and 89 years of age (n = 88) revealed that considerable portions of the white matter in the corpus callosum, cerebellum, pallidum, brainstem, superior occipito-frontal fascicle and optic radiation show non-linear effects of age. Global analyses revealed an increase in the average non-linearity from fractional anisotropy to radial diffusivity, axial diffusivity, and mean diffusivity. These results suggest that Box–Cox transformations are a useful and flexible tool to investigate more complex non-linear effects of age on white matter integrity and extend the functionality of the Box–Cox analysis in neuroimaging

Influence of thiamine injections on the folic acid balance in white rats organism

The interaction of thiamine and folic acid in the organism of white rats were carried out under intramuscular injections of thiamine. The research was conducted on 120 white Wistar rats weighing 150-200 g, which were divided into two groups, one was injected with thiamine, and the second was a control group. All animals were obtained the standard ration of the vivarium.After intramuscular injections of thiamine in dose 1 mg/kg mass it was established, that folic acid content after 60-240 min after injection decrease in small intestine and muscles of animals. Meanwhile, this indication in liver and blood increased.These data achieve that thiamine injection leads to changes of folic acid content in different tissue

Revitalização do sistema de cooperação do consumidor na Rússia; desenvolvimento sustentável do território e crescimento da qualidade de vida

The system of consumer cooperation has a certain potential in solving national problems related to the provision of employment and the quality of life of the population, as well as to the social reorganization of the village. The study shows that the cooperative system is characterized by the complementarity of traits (social and economic), the dialectical interaction of which serves as the basis for the formation of civil society (self-organization and voluntary cooperation of shareholders in the process of production and economic activity) and a peculiar locomotive of the evolution of society towards building socially-oriented market economy (non-commercial nature of activities and humanistic values). However, the emerging trend of losing the competitive positions of the consumer cooperative system in the regional consumer markets in Russia leads to an awareness of the need for institutional changes that would make it possible to fully utilize the economic and social potential of the development of consumer cooperation in the context of the structural transformation of Russian society. The authors offer practical recommendations on the design and formation of effective forms of management of economic entities in the cooperative sector. Complex nature of the economic resource requires its inclusion in the correlation algorithm of proactive management. Simulation of sustainable innovation development of the regional system of consumer cooperation is possible only using optimization-qualimetric modeling on the platform of the software product. Computer technologies create objective opportunities for creating the required model. The integrated computer space is able to rework the network of mathematical matrices, building a complete life cycle of an economic resource, consisting not only of collecting and analyzing information, but also the possibility of making operational management decisions.El sistema de cooperación del consumidor tiene cierto potencial para resolver los problemas nacionales relacionados con la provisión de empleo y la calidad de vida de la población, así como con la reorganización social de la aldea. El estudio muestra que el sistema cooperativo se caracteriza por la complementariedad de rasgos (sociales y económicos), cuya interacción dialéctica sirve de base para la formación de la sociedad civil (autoorganización y cooperación voluntaria de los accionistas en el proceso de producción económica) y una locomotora peculiar de la evolución de la sociedad hacia la construcción de una economía de mercado orientada socialmente (naturaleza no comercial de las actividades y valores humanísticos). Sin embargo, la tendencia emergente de perder las posiciones competitivas del sistema de cooperativas de consumo en los mercados de consumo regionales en Rusia lleva a una conciencia de la necesidad de cambios institucionales que permitan aprovechar plenamente el potencial económico y social del desarrollo del consumidor. Los autores ofrecen recomendaciones prácticas sobre el diseño y la formación de formas efectivas de gestión de entidades económicas en el sector cooperativo.  La naturaleza compleja del recurso económico requiere su inclusión en el algoritmo de correlación de la gestión proactiva. La simulación del desarrollo de innovación sostenible del sistema regional de cooperación del consumidor solo es posible mediante el uso del modelado optimizado y cualimétrico en la plataforma del producto de software. Las tecnologías informáticas crean oportunidades objetivas para crear el modelo requerido. El espacio informático integrado es capaz de volver a trabajar la red de matrices matemáticas, creando un ciclo de vida completo de un recurso económico, que consiste no solo en recopilar y analizar información, sino también en la posibilidad de tomar decisiones de gestión operativa.O sistema de cooperação do consumidor tem algum potencial para resolver problemas nacionais relacionados com a oferta de emprego e a qualidade de vida da população, bem como a reorganização social da aldeia. O estudo mostra que o sistema cooperativo é caracterizado pela complementaridade de características (sociais e econômicas), cuja interação dialética serve de base para a formação da sociedade civil (auto-organização e cooperação voluntária dos acionistas no processo de produção econômica) e uma locomotiva peculiar à evolução da sociedade para a construção de uma economia de mercado socialmente orientada (natureza não comercial de atividades e valores humanísticos). No entanto, a tendência emergente de perder as posições competitivas do sistema cooperativo de consumo nos mercados consumidores regionais da Rússia leva à conscientização da necessidade de mudanças institucionais que permitam a plena exploração do potencial econômico e social do desenvolvimento do consumidor. Os autores oferecem recomendações práticas sobre a concepção e formação de formas eficazes de gestão de entidades econômicas no setor cooperativo. A natureza complexa do recurso econômico requer sua inclusão no algoritmo de correlação do gerenciamento proativo. A simulação do desenvolvimento da inovação sustentável do sistema regional de cooperação do consumidor só é possível através do uso de modelagem otimizada e qualitativa na plataforma de produtos de software. As tecnologias computacionais criam oportunidades objetivas para criar o modelo necessário. O espaço computacional integrado é capaz de retrabalhar a rede de matrizes matemáticas, criando um ciclo de vida completo de um recurso econômico, que consiste não apenas em coletar e analisar informações, mas também na possibilidade de tomar decisões de gerenciamento operacional

3-[(3-Hydroxypropyl)amino]-1-phenyl­but-2-en-1-one

The title compound, C13H17NO2, has an intra­molecular N—H⋯O hydrogen bond, forming a planar six-membered ring with a mean deviation of 0.015 (5) Å from the plane. This plane makes a dihedral angle of 7.19 (8)° with the adjacent phenyl ring. Through an inter­molecular O—H⋯O hydrogen bond, the mol­ecules with their 21 screw and b-translation equivalents form a helical chain running parallel to the b axis

Role and responsibilities of a teacher in the lifelong learning sector

Teaching is quite challenging and demanding alongside with many other careers. The main role of every teacher is to involve and engage your students in learning activities. An appropriate level of language, appropriate terms understandable to your students will motivate them to learn mor

Influence of palm oil enriched diet on the morphofunctional condition of rats mandibular condylar cartilage

The aim of the study was to establish the morpho-functional condition of mandibular condylar cartilage in white rats of different ages under conditions of excessive use of palm oil and to assess the possibility of correcting the identified changes using the Garcinia Cambogia extrac