Search results for "tiheys"
showing 10 items of 154 documents
Synthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant s-Triazine bis-Schiff Base
2021
The current work involves the synthesis of 2,2′-(6-(piperidin-1-yl)-1,3,5-triazine-2,4-diyl)bis(hydrazin-2-yl-1-ylidene))bis(methanylylidene))diphenol 4, characterization, and the DFT studies of the reported compound. The crystal unit cell parameters of 4 are a = 8.1139(2) Å, b = 11.2637(2) Å, c = 45.7836(8) Å. The unit cell volume is 4184.28(15) Å3 and Z = 4. It crystallized in the orthorhombic crystal system and Pbca space group. The O…H, N…H, C…H, H…H and C…C intermolecular contacts which affect the crystal stability were quantitatively analyzed using Hirshfeld calculations. Their percentages were calculated to be 9.8, 15.8, 23.7, 46.4, and 1.6% from the whole contacts occurred in the cr…
Synthesis and X-ray Crystal Structure of New Substituted 3-4′-Bipyrazole Derivatives. Hirshfeld Analysis, DFT and NBO Studies
2021
A new compounds named 3-4′-bipyrazoles 2 and 3 were synthesized in high chemical yield from a reaction of pyran-2,4-diketone 1 with aryl hydrazines under thermal conditions in MeOH. Compound 2 was unambiguously confirmed by single-crystal X-ray analysis. It crystalizes in a triclinic crystal system and space group P-1. Its crystal structure was found to be in good agreement with the spectral characterizations. With the aid of Hirshfeld calculations, the H…H (54.8–55.3%) and H…C (28.3–29.2%) intermolecular contacts are the most dominant, while the O…H (5.8–6.5%), N…H (3.8–4.6%) and C…C (3.0–4.9%) are less dominant. The compound has a polar nature with a net dipole moment of 6.388 Debye. The …
Association between developmental coordination disorder or low motor competence, and risk of impaired bone health across the lifespan: protocol for a…
2020
OBJECTIVE: This systematic review will assess the association between developmental coordination disorder and low motor competence, and impairments in bone health across the lifespan. INTRODUCTION: Individuals with developmental coordination disorder tend to have a pattern of physical activity associated with bone health impairments. Preliminary studies have found impairments in bone health measures, including fractures, throughout the lifespan with potential public health ramifications. As studies in this area are of small samples across wide age ranges no comprehensive picture of bone health in this group has been formed, hindering action. A systematic review is needed to determine the po…
Approximate energy functionals for one-body reduced density matrix functional theory from many-body perturbation theory
2018
We develop a systematic approach to construct energy functionals of the one-particle reduced density matrix (1RDM) for equilibrium systems at finite temperature. The starting point of our formulation is the grand potential $\Omega [\mathbf{G}]$ regarded as variational functional of the Green's function $G$ based on diagrammatic many-body perturbation theory and for which we consider either the Klein or Luttinger-Ward form. By restricting the input Green's function to be one-to-one related to a set on one-particle reduced density matrices (1RDM) this functional becomes a functional of the 1RDM. To establish the one-to-one mapping we use that, at any finite temperature and for a given 1RDM $\…
Thouless-Valatin moment of inertia and removal of the spurious mode in the linear response theory
2020
Symmetry breaking at the mean-field level leads to an appearance of a symmetry restoring Nambu-Goldstone (NG) mode in the linear response theory. These modes represent a special kind of collective motion of the system. However, they can interfere with the calculated intrinsic physical excitations and, hence, they are often called as spurious modes. I discuss translational and rotational NG mode and the inertia parameter associated with these modes, by using the finite amplitude method formalism. I will also discuss how to remove spurious mode from the calculated transition strength function.
Regularized pseudopotential for mean-field calculations
2019
We present preliminary results obtained with a finite-range two-body pseudopotential complemented with zero-range spin-orbit and density-dependent terms. After discussing the penalty function used to adjust parameters, we discuss predictions for binding energies of spherical nuclei calculated at the mean-field level, and we compare them with those obtained using the standard Gogny D1S finite-range effective interaction.
Daphnia females adjust sex allocation in response to current sex ratio and density
2018
Cyclical parthenogenesis presents an interesting challenge for the study of sex allocation, as individuals’ allocation decisions involve both the choice between sexual and asexual reproduction, and the choice between sons and daughters. Male production is therefore expected to depend on ecological and evolutionary drivers of overall investment in sex, and those influencing male reproductive value during sexual periods. We manipulated experimental populations, and made repeated observations of natural populations over their growing season, to disentangle effects of population density and the timing of sex from effects of adult sex ratio on sex allocation in cyclically parthenogenetic Daphnia…
Associations of physical activity intensities, impact intensities and osteogenic index with proximal femur bone traits among sedentary older adults
2021
Background Dynamic high-intensity physical activity is thought to be beneficial for older adults’ bone health. Traditional volume-based processing of accelerometer-measured physical activity data, quantified on a minute-per-minute basis, may average out sporadic high impact activity, whereas accelerometer data processing approaches based on identifying impacts can capture also these potentially beneficial short activity bursts. We investigated the associations between habitual physical activity and proximal femur bone traits among sedentary older adults utilizing three different numerical treatments of accelerometer-data to examine, if impact-based processing approaches are more suitable to…
Physical function and lean body mass as predictors of bone loss after hip fracture: a prospective follow-up study
2020
Abstract Background: Predictors of bone deterioration after hip fracture have not been well characterized. The aim of this study was to examine the associations of physical function and lean body mass (LBM) with loss of bone density and strength in older people recovering from a hip fracture. Methods: A total of 81 over 60-year-old, community-dwelling men and women operated for a hip fracture participated in this 1-year prospective follow-up study. Distal tibia total volumetric bone mineral density (vBMDTOT, mg/cm³) and compressive strength index (BSI, g²/cm⁴) and mid-tibia cortical vBMD (vBMDCO, mg/cm³) and bending strength index (SSI, mm³) were assessed in both legs by peripheral quantita…
Impact of a multimodal exercise program on tibial bone health in adolescents with Development Coordination Disorder : an examination of feasibility a…
2020
Objectives: Developmental coordination disorder (DCD) compromises bone health purportedly due to lower levels of physical activity. The potential of an exercise intervention to improve bone health parameters in adolescents with DCD has not previously been studied. This study thus aimed to determine the impact of a multimodal exercise intervention on bone health in this population at-risk of secondary osteoporosis. Methods: Twenty-eight adolescents (17 male, 11 female) aged between 12-17 years (Mage=14.1) with DCD participated in a twice weekly, 13-week generalised multimodal exercise intervention. Peripheral quantitative computed tomography scans of the tibia (4% and 66%) were performed ove…