It is essential that one understands how the surface degrees of freedom influence molecular spin switching to successfully integrate spin crossover (SCO) molecules into devices. This study uses density functional theory calculations to investigate ho...
Spectral lines in the optical spectra of atoms, molecules, and other quantum systems are characterized by a range of frequencies ω or a range of wavelengths λ=2πc/ω, where c is the speed of light. Such a frequency or wavelength...
The role of local electron–vibration and electron–electron interactions on the thermoelectric properties of molecular junctions is theoretically analyzed focusing on devices based on fullerene molecules. A self-consistent adiabatic approa...
The present study employs high-level ab initio calculations to investigate the structure, vibrational frequencies, and electronic properties of H2S∙∙∙SO2. The analysis of vibrational frequencies reveals an intramolecular vibrational...
We investigate the effect of chirped excitation and the excitation detuning on the coherent control of population transfer and vibrational states in a four-level system. Density matrix equations are studied for optimally enhanced processes by conside...
In organic solids, the heterogeneous distribution of organic molecules in the solid state gives rise to novel structure–property relationships. Here, we use transmission electron microscopy to investigate the aggregated structure of organic sol...
Vibrational overtones in deeply-bound molecules are sensitive probes for variation of the proton-to-electron mass ratio μ . In nonpolar molecules, these overtones may be driven as two-photon transitions. Here, we present procedures for experimen...
With the wide application of power electronic devices and nonlinear loads, the resulting inter-harmonic pollution is becoming more and more serious in the power system. As important equipment in power systems, transformers have always been the focus...
The present article reviews the results on the application of vibrational circular dichroism (VCD) spectroscopy to the study of stereochemical properties of chiral metal complexes in solution. The chiral characters reflecting on the vibrational prope...
The paper considers the possibility of extending the spectral region of the wavelength tuning of a discharge KrF amplifier due to induced transitions from the vibrational excited states of the electronic level B. The model of the KrF amplifier on a H...
We present convergent close-coupling (CCC) calculations of electron-impact dissociation of vibrationally-excited molecular hydrogen into neutral fragments. This work follows from our previous results for dissociation of molecular hydrogen in the grou...
This paper presents the results of investigating the application of magnetorheological fluids in controlling the lateral and angular vibrations of a high-speed elevator. Numerical simulations are performed for a mathematical model with two degrees of...
A two-temperature CFD (computational fluid dynamics) solver is a prerequisite to any spacecraft re-entry numerical study that aims at producing results with a satisfactory level of accuracy within realistic timescales. In this respect, a new two-temp...
This study presents the design and implementation of an electronic system aimed at capturing vibrations produced during truck operation. The system employs a graphical interface to display vibration levels, ensuring the necessary comfort and offering...
The rapid growth of the electronics industry and the increase in processor power levels requires new techniques to improve the heat transfer rate in their cooling systems. In this study, ultrasonic vibration technology was introduced as an active met...
New high-level ab initio quartic force field (QFF) methods are explored which provide spectroscopic data for the electronically excited states of the carbon monoxide, water, and formaldehyde cations, sentinel species for expanded, recent cometary spe...
Multilayer Ceramic Capacitors (MLCC) have a major role in modern electronic devices due to their small price and size, large range of capacitance, small ESL and ESR, and good frequency response. Unfortunately, the main dielectric material used for ML...
In this article, the detailed photoexcitation dynamics which combines nonadiabatic molecular dynamics with electronic transitions shows the occurrence of amplified spontaneous emission (ASE) in conjugated polymers, accompanied by spontaneous electric...
Vibration pretreatment microwave curing is a high-quality and efficient composite out-of-autoclave molding process. Focusing on interlaminar shear strength, the effects of pretreatment temperature, pretreatment time and vibration acceleration on the...
A detailed understanding of the physical essence of the interaction between a femtosecond laser and its target material remains an important and challenging goal. In this paper, the thermoelastic vibration behavior of nickel films irradiated by a fem...
Riding comfort and safety are essential requirements for any form of transportation but particularly for electric bicycles (e-bikes), which are highly affected by varying road conditions. These factors largely depend on the effectiveness of the e-bik...
Numerous recent studies address the concept of energy harvesting from natural wind excitation vibration to piezoelectric surfaces, aerodynamic losses, and electromagnetic dampers. All these techniques require a connection to an energy-management circ...
The electronic devices suffer great vibration and temperature fluctuation in an airborne environment, which has been always a big challenge for reliability design. In this paper, the reliability of the complex electronic components for airborne appli...
In this paper, the molecular and electronic structure of curcumin is studied. High-symmetric gas-phase tautomers and their deprotonated forms in various symmetry groups are identified. The stability of lower-symmetry structures was explained by using...
The electronic structures of a series of uranium hexahalide and uranyl tetrahalide complexes were simulated at the density functional theoretical (DFT) level. The resulting electronic structures were analyzed using a novel application of the Quantum...
Energy harvesting is the most effective way to respond to the energy shortage and to produce sustainable power sources from the surrounding environment. The energy harvesting technology enables scavenging electrical energy from wasted energy sources,...
In the quasi-one-dimensional (TMTTF)2X compounds with effectively quarter-filled bands, electronic charge order is stabilized from the delicate interplay of Coulomb repulsion and electronic bandwidth. The correlation strength is commonly tuned by phy...
We used the multichannel quantum defect theory to compute cross sections and rate coefficients for the dissociative recombination of CH + initially in its lowest vibrational level v i + = 0 with electrons of incident energy below...
A model of a stationary glow-type discharge in atmospheric-pressure air operated in high-gas-temperature regimes (1000 K < Tg < 6000 K), with a focus on the role of associative ionization reactions involving N(2D,2P)-excited atoms, is developed...
Near infrared (NIR) light offers high transparency in biological tissue. Recent advances in NIR fluorophores including organic dyes and lanthanide-doped inorganic nanoparticles have realized the effective use of the NIR optical window for in vivo bio...
Copper-centered carbene–metal–halides (CMHs) with cyclic (alkyl)(amino) carbenes (CAACs) are bright phosphorescent emitters and key precursors in the synthesis of the highly promising class of the materials carbene–metal–amide...
The concept of treating subranges of the electron energy spectrum as species in chemical models is investigated. This is intended to facilitate simple modification of chemical models by incorporating the electron interactions as additional rate equat...
Nonlinear plasmonics requires the use of high-intensity laser sources in the visible and near/mid-infrared spectral ranges to characterise the potential enhancement of the vibrational fingerprint of chemically functionalised nanostructured interfaces...
This paper presents a comparative study of the fatigue life of solder joints in a board-level Ball Grid Array (BGA) assembly. It specifically contrasts the commonly used SAC305 alloy with the advanced Innolot-based solder alloy, recognized for its su...
In this work, we studied a copper complex-based dye, which is proposed for potential photovoltaic applications and is named Cu (I) biquinoline dye. Results of electron affinities and ionization potentials have been used for the correlation between di...
The vibrational and electronic properties of several basic radiation defects in potassium bromide are computed at the quantum mechanical level using a periodic supercell approach based on hybrid functionals, an all-electron Gaussian-type basis set, a...
The investigation of new chemical compounds with medicinal potential is essential for addressing a wide range of diseases and pathogens. Among these compounds, chromones and their functionalized derivatives stand out for their biological activity. In...
The hybrid heterostructures formed between two-dimensional (2D) materials and organic molecules have gained great interest for their potential applications in advanced photonic and optoelectronic devices, such as solar cells and biosensors. Character...
Periodic signals replaced noise that was found in continuous seismic data, particularly in the nighttime, from the broadband seismometer at the MVP-LAI (monitoring vibrations and perturbations in the lithosphere, atmosphere and ionosphere) system bef...
Today’s ultrasonic transducers find broad application in diverse technology branches and most often cannot be replaced by other actuators. They are typically based on lead-containing piezoelectric ceramics. These should be replaced for environm...
In this work, a comprehensive theoretical investigation is carried out to explore the electronic and spectroscopic properties of selected diatomic molecular ions MgRb+ and SrRb+. Using high-level ab initio calculations based on a pseudopotential appr...
Eight novel metal-free organic sensitizers were proposed for dye-sensitized solar cells (DSSCs), theoretically calculated and studied via density functional theory with D-π-A structure. These proposals were formed to study the effect of novel π...
Preserved listed building facades may require large-scale and highly technical work when the supporting building structure is at serious risk of collapse. Such is the case described in this paper, where vast facades must be cut into large panels up t...
The intrinsic bonding nature of λ 3 -iodanes was investigated to determine where its hypervalent bonds fit along the spectrum between halogen bonding and covalent bonding. Density functional theory with an augmented Dunning valence trip...
Low-level radio frequency (LLRF) systems have been designed to regulate the accelerator field in the cavity; these systems have been used in the free electron laser (FLASH) and European X-ray free-electron laser (E-XFEL). However, the reliable operat...
For decades one has strived to synthesize a compound with the longest covalent C−C bond applying predominantly steric hindrance and/or strain to achieve this goal. On the other hand electronic effects have been added to the repertoire, such as realiz...
The aim of this study is to comprehensively examine the structural composition and properties of the AgAlS2 crystal during its high-pressure phase. This analysis delves into the second coordination environment of the crystal structure and elucidates...
In this paper, we theoretically investigated spectral physics on Cu(III) complexes formed by the oxidative addition of α-haloacetonitrile to ionic and neutral Cu(I) complexes, stimulated by recent experimental reports. Firstly, the electronic s...
Magnesium diboride gained significant interest in the materials science community after the discovery of its superconductivity, with an unusually high critical temperature of 39 K. Many aspects of the electronic properties and superconductivity of bu...
This paper presents the effectiveness of the thermo-mechanical design of a high-speed digital receiver unit (HSDRU) developed for spaceborne synthetic aperture radar applications. The main features of HSDRU’s thermo-mechanical design include the ther...
of 4