Published in Tenside Surfactants Detergents
The physicochemical properties of cadmium and neodymium soaps (caprylate) have been studied by infrared spectroscopy, X-ray diffraction, and thermal analyses in the solid state. The infrared analysis indicates that the fatty acid is present in a dimeric form due to interactions facilitated by hydrogen bonding. Additionally, it suggests that the soa...
Published in International journal of environmental research and public health
Physical activity (PA) is a key determinant of health and development, yet few studies have examined PA levels and risk factors for low PA among young children in low- and middle-income countries. This study aimed to describe the PA and sedentary (SED) behavior levels of preschool-aged children in Dhaka, Bangladesh, and to estimate the associations...
Published in Materials Research Express
The anti-leishmanial activity of antimony (III) complexes [1a-3a] bearing carboxamide ligands has been reported in the literature. In this study, a complete assignment of the vibrational spectra of these complexes was performed using the Scaled Quantum Mechanics Force Field (SQMFF) methodology in the solid phase at the DFT/ B3LYP/ LanL2DZ level. Qu...
Context. The assignment of the mid-infrared (mid-IR) emission features and plateaus observed in C-rich and H-rich regions of the interstellar medium (ISM) is still debated. Such mid-IR assignments must also be related to their contribution to the extinction curve in our galaxy and to the ultraviolet (UV) bump. Aims. The aim of this work is to inves...
Classical molecular-dynamics simulations have been performed to examine the interplay between ubiquitin and its hydration-water sub-layers, chiefly from a vibrational-mode and IR viewpoint—where we analyse individual sub-layers characteristics. The vibrational Density of States (VDOS) revealed that the first solvation sub-shell indicates a confined...
Published in Journal of Physics A: Mathematical and Theoretical
The Berry phase plays an outstanding role in condensed-matter physics, where it provides the main entry for defining and computing a key observable: macroscopic electrical polarization. This phase obtains as a loop integral in reciprocal space, which has the topology of a torus. I show here that in some circumstances the loop may be contracted to a...
Published in Molecules (Basel, Switzerland)
The co-crystallization of (benzylthio)acetic acid (HBTA) with L-proline (L-PRO), D-proline (D-PRO), DL-proline (DL-PRO), isonicotinamide (INA) and tryptamine (TPA) led to the formation of five novel crystalline compounds: L-PRO±·HBTA (1), D-PRO±·HBTA (2), DL-PRO±·HBTA (3), INA·HBTA (4) and TPA+·BTA- (5). The prepared supramolecular assemblies were ...
Published in Journal of biomolecular structure & dynamics
Theoretical calculations have been performed to study the structures of L-alanine and its zwitterionic form in the gas phase and in solution. The energies and the vibrational frequencies of the L-alanine in both neutral and zwitterionic form have been calculated using HF, MP2, CCSD and density functional theory (DFT) B3LYP hybrid exchange correlati...
The potential of thermoelectric power to reduce energy waste and mitigate climate change has led to renewed interest in “phonon-glass electron-crystal” materials, of which the inorganic clathrates are an archetypal example. In this work we present a detailed first-principles modelling study of the structural dynamics and thermal transport in bulk d...
Spintronic terahertz emitters are recently developed broadband sources for THz applications based on the ultrafast spin-diffusion in ferromagnetic/nonmagnetic ultra-thin multilayers. We present the enhancement of the terahertz emission using the integration of an optimized SiO 2 /TiO 2 photonic crystal combined with our previously reported original...
