Time-dependent density functional theory study of the luminescence of 2-aminopyrimidine derivative

The research was supported by Russian Foundation for Basic Research and the government of the Novosibirsk region of the Russian Federation, grant № 18–43–540016 r_a

Theory and Applications of X-ray Standing Waves in Real Crystals

Theoretical aspects of x-ray standing wave method for investigation of the real structure of crystals are considered in this review paper. Starting from the general approach of the secondary radiation yield from deformed crystals this theory is applied to different concreat cases. Various models of deformed crystals like: bicrystal model, multilayer model, crystals with extended deformation field are considered in detailes. Peculiarities of x-ray standing wave behavior in different scattering geometries (Bragg, Laue) are analysed in detailes. New possibilities to solve the phase problem with x-ray standing wave method are discussed in the review. General theoretical approaches are illustrated with a big number of experimental results.Comment: 101 pages, 43 figures, 3 table

Silver(I) coordination compounds with polydentate pyrimidine ligands: thermochromism of luminescence

The main goal of this work is to study how the substituent in position 2 of the pyrimidine ring affects both luminescent properties and structures of silver(I) complexes. A series of coordination compounds, [AgL1NO3], [AgL1X]n, [Ag2(L2)2X2] (X = I, Br, Cl–), [AgL1(PPh3)Y] (Y = CF3SO3, BF4, NO3), [AgL3NO3·CH3CN]n, have been synthesized and structurally characterized. According to the X-ray single data, the complexes [AgL1NO3], [AgL1(PPh3)Y] adopt mononuclear structures; the complexes [Ag2(L2)2X2] are binuclear; [AgL1X]n and [AgL3NO3·CH3CN]n are polymeric compounds.The research was supported by the President of the Russian Federation Grant for young scientists МК-1219.2020.3; by Russian Foundation for Basic Research and the government of the Novosibirsk region of the Russian Federation, grant № 18–43–540016 r_a

Temperature and excitation wavelength dependent emission of silver(I) complexes with an aminopyrimidine ligand

The research was supported by the President of the Russian Federation Grant for young scientists МК-1219.2020.3; by Russian Foundation for Basic Research and the government of the Novosibirsk region of the Russian Federation, grant № 18–43–540016 r_a

Problems and ways of optimisation of rendering of the pre-hospital help to patients with a basin trauma

Aim. Optimization of Assistance Scheme on pre-hospital medical care to patients with pelvic trauma. Material and methods. Investigation materials are presented by monitoring the dynamics of injuries, including injuries of the pelvic injuries according to the Ml “EMS" from 2000 to 2008. Results. Monitoring of pelvic injuries was carried out according to the Ml “EMS” from 2000 to 2008. Certain features, typical for this area, as well as dynamic, related to changes in the structure and nature of pelvis injuries were noted. These data are of great interest in the development of therapeutic and diagnostic algorithms for patients with pelvic trauma in the pre-hospital period. According to the monitoring the percentage of pelvis injuries averaged 2.5%. This type of injury was diagnosed during the period of monitoring at an average of 1066 patients (in 2000)-1046 patients (in 2008).The equal frequency of pelvic injuries was registered in men and women. It was observed the increase of the patients severity with this type of trauma at a stable level of performance of this type of injuiy since 2002 (53%) to 2008 (61 %) stable baseline of this type of injury from 2002 (53%) to 2008 (61%). In order to improve trauma patients assessment, the organization of medical business at the pre-hospital stage was analyzed. There were identified the areas of inefficiency. Elimination of shortcomings allowed to reduce the proportion of per cent discrepancy in the diagnoses of emergency doctors in group of hospitalized patients from 8,0% to 4,0%; Tactical errors were diminished by 7,5%; the number of deaths in the ambulance car was reduced by half.Цель. Оптимизация системы оказания догоспитальной помощи пострадавшим с травмой таза. Материалы и методы. Материалы исследования представлены мониторинговым наблюдением за динамикой травматизма, в том числе повреждениями таза по данным МУ «СМП» г. Екатеринбурга за период 2000 - 2008 гг. Методы исследования: клинический, экспертных оценок. Результаты: Проведен мониторинг показателей повреждений таза за период 2000 - 2008 гг. по данным СМП г. Екатеринбурга. Отмечены особенности, характерные для данной территории, а также динамические, связанные с изменением структуры и характера травмы таза. Эти данные имеют несомненный интерес при разработке лечебно-диагностических алгоритмов для пациентов с травмой таза на догоспитальном этапе. Доля повреждений таза, по показателям мониторинга, в среднем составляет 2,5%. Этот вид повреждений диагностирован в течение всего периода мониторирования в среднем у 1066 человек (2000 г.) -1 0 4 6 человек (2008 г.). Травма таза наблюдалась с одинаковой частотой у мужчин и женщин. Отмечен рост тяжести пациентов с этим видом повреждений при стабильных показателях уровня данного вида травмы с 2002 г. (53%) по 2008 г. (61%). С целью повышения эффективности оказания помощи пациентам травматологического профиля, проведен анализ организации лечебного дела на догоспитальном этапе. Выявлены зоны неэффективности. Устранение выявленных недостатков позволило за период 2006 - 2008 гг. достичь: уменьшения удельного веса процента расхождения диагнозов врачей СМП в группе госпитализированных больных: с 8,0% до 4,0%; уменьшения тактических ошибок на 7,5%; уменьшение в 2 раза количества летальных случаев в санитарной машине у линейных бригад

Properties of the Liquid-Vapor Interface of Acetone-Water Mixtures. A Computer Simulation and ITIM Analysis Study

Molecular dynamics simulations of the liquid-vapor interface of acetone-water mixtures of different compositions, covering the entire composition range have been performed on the canonical (N, V, T) ensemble at 298 K, using a model combination that excellently describes the mixing properties of these compounds. The properties of the intrinsic liquid surfaces have been analyzed in terms of the Identification of the Truly Interfacial Molecules (ITIM) method. Thus, the composition, width, roughness, and separation of the subsurface molecular layers, as well as self-association, orientation, and dynamics of exchange with the bulk phase of the surface molecules have been analyzed in detail. Our results show that acetone molecules are strongly adsorbed at the liquid surface, and this adsorption extends to several molecular layers. Like molecules in the surface layer are found to form relatively large lateral self-associates. The effect of the vicinity of the vapor phase on a number of properties of the liquid phase vanishes beyond the first molecular layer, with the second subsurface layer already part of the bulk liquid phase in these respects. The orientational preferences of the surface molecules are governed primarily by the dipole-dipole interaction of the neighboring acetone molecules, and hydrogen bonding interaction of the neighboring acetone-water pairs. (Figure Presented). © 2015 American Chemical Society

Temperature synchronizes temporal variation in laying dates across European hole-nesting passerines

Publisher Copyright: © 2022 The Authors. Ecology published by Wiley Periodicals LLC on behalf of The Ecological Society of America.Identifying the environmental drivers of variation in fitness-related traits is a central objective in ecology and evolutionary biology. Temporal fluctuations of these environmental drivers are often synchronized at large spatial scales. Yet, whether synchronous environmental conditions can generate spatial synchrony in fitness-related trait values (i.e., correlated temporal trait fluctuations across populations) is poorly understood. Using data from long-term monitored populations of blue tits (Cyanistes caeruleus, n = 31), great tits (Parus major, n = 35), and pied flycatchers (Ficedula hypoleuca, n = 20) across Europe, we assessed the influence of two local climatic variables (mean temperature and mean precipitation in February–May) on spatial synchrony in three fitness-related traits: laying date, clutch size, and fledgling number. We found a high degree of spatial synchrony in laying date but a lower degree in clutch size and fledgling number for each species. Temperature strongly influenced spatial synchrony in laying date for resident blue tits and great tits but not for migratory pied flycatchers. This is a relevant finding in the context of environmental impacts on populations because spatial synchrony in fitness-related trait values among populations may influence fluctuations in vital rates or population abundances. If environmentally induced spatial synchrony in fitness-related traits increases the spatial synchrony in vital rates or population abundances, this will ultimately increase the risk of extinction for populations and species. Assessing how environmental conditions influence spatiotemporal variation in trait values improves our mechanistic understanding of environmental impacts on populations.Peer reviewe

Evolutionary signals of selection on cognition from the great tit genome and methylome

For over 50 years, the great tit (Parus major) has been a model species for research in evolutionary, ecological and behavioural research; in particular, learning and cognition have been intensively studied. Here, to provide further insight into the molecular mechanisms behind these important traits, we de novo assemble a great tit reference genome and whole-genome re-sequence another 29 individuals from across Europe. We show an overrepresentation of genes related to neuronal functions, learning and cognition in regions under positive selection, as well as increased CpG methylation in these regions. In addition, great tit neuronal non-CpG methylation patterns are very similar to those observed in mammals, suggesting a universal role in neuronal epigenetic regulation which can affect learning-, memory- and experience-induced plasticity. The high-quality great tit genome assembly will play an instrumental role in furthering the integration of ecological, evolutionary, behavioural and genomic approaches in this model species.</p