Nuclear resonant vibrational spectroscopy (NRVS) is a synchrotron radiation (SR)-based nuclear inelastic scattering spectroscopy that measures the phonons (i.e., vibrational modes) associated with the nuclear transition. It has distinct advantages ov...
The shape vibrations of a superheavy nucleus with a complete (bubble) or a partially (semi-bubble) depleted density in its central region and sharp-edge inner and outer surfaces are investigated in the frame of the Liquid-Drop Model. The quadrupole o...
The traditional way for determination of molecular groups structure in crystals is the X-Ray diffraction analysis and it is based on an estimation of the interatomic distances. Here, we report the analysis of structural units in Y2O2SO4 using density...
Vibration spectroscopy is routinely used in analytical chemistry for molecular speciation. Less common is its use in studying the dynamics of reaction and transport processes. A shortcoming of vibration spectroscopies is that they are not inherently...
The scientific novelty of this work is determined by the rationale for the participation in transformations, along with the kinetic energy of particles, of four types of elastic energy, identified by the peculiarities of their phase changes in the os...
Understanding electron density migration along excited-state pathways in photochemical systems is critical for optimizing solar energy conversion processes. In this study, we investigate photoinduced electron transfer (PET) in a covalently linked don...
For a further understanding of the phase transitions mechanism in type-I silicon clathrates K8Si46, ab initio self-consistent electronic calculations combined with linear-response method have been performed to investigate the vibrational properties o...
This study employs molecular orbital (MO) analysis, density of states (DOS) analysis, and advanced techniques such as charge density difference (CDD), transition density matrix (TDM), transition electric dipole moment density (TEDM), and transition m...
The paper addresses the phenomena of negative effective mass and negative effective density emerging in systems driven by entropic elastic forces. The elasticity of polymers is, at least partially, of entropic origin, and it represents the tendency o...
This study aims to examine the applicability of nuclear inelastic scattering (NIS) and conventional Mössbauer spectroscopy for calibration of the frequency scale of ab initio calculated phonon density of states (PDOS) of iron ternary chalcogenid...
The present work applied the methods of density functional theory and the van der Waals interaction PBE + D3(BJ) on the basis of localized orbitals of the CRYSTAL17 package. It featured the effect of interactions between structural elements of fluoro...
In this work we review our new methods to computer generate amorphous atomic topologies of several binary alloys: SiH, SiN, CN; binary systems based on group IV elements like SiC; the GeSe2 chalcogenide; aluminum-based systems: AlN and AlSi, and the...
Ni3Sn4 intermetallic compound (IMC) is a critical material in modern electronic packaging and soldering technology. Although Ni3Sn4 enhances the strength of solder joints, its brittleness and anisotropy make it prone to crack formation under mechanic...
Fiber-reinforced concrete (FRC) mixtures often face challenges in the fresh state, which are typically addressed using high Portland cement (PC) content or chemical admixtures, obstructing sustainability efforts in the construction industry. Therefor...
Two pyridine-functionalized coumarins differing with respect to the site of pyridine attachment to the coumarin dye (3 in L1 or 7 in L2) and with respect to the presence (L1) or absence (L2) of a peripheral NMe2 donor were prepared and used as cyclom...
Vibrational circular dichroism (VCD) enhancement by low-lying electronic states (LLESs) is a fascinating phenomenon, but accounting for it theoretically remains a challenge despite significant research efforts over the past 20 years. In this article,...
Citric acid is widely used in the Food and Pharmaceutical Industry. Various issues regarding its thermal behavior and infrared spectrum require clarification. Here, we studied citric acid monohydrate (raw, heated, freeze-dried and recrystallized from...