New valence topological charge-transfer indices are applied to the calculation of dipole moments. The algebraic and vector semisum charge-transfer indices are defined. The combination of the charge-transfer indices allows the estimation of the dipole...
In the process of intense laser–matter interactions, the transition dipole moment is a basic physical quantity at the core, which is directly related to the internal structure of the solid and dominates the optical properties of the solid in th...
Valence topological charge-transfer (CT) indices are applied to the calculationof dipole moments. The algebraic and vector semisum CT indices are defined. Thecombination of CT indices allows the estimation of the dipole moments. The model isgeneraliz...
Nuclear magnetic resonance (NMR) is a branch of spectroscopy commonly used for identifying the chemical structure of various materials. One of the areas in which NMR provides accurate data is the determination of nuclear magnetic moments. This work r...
To characterize the electromagnetic compatibility (EMC) of integrated circuits (ICs), especially the radiated emissions in the near field, transversal electromagnetic cell (TEM cell) or IC-stripline measurements (IEC 61967) are utilized. Due to the o...
The orientation and magnitude of the molecular electric dipole moment are key properties relevant to topics ranging from the nature of intermolecular interactions to the quantitative analysis of complex gas-phase mixtures, such as chemistry in astrop...
A new effective dipole moment model for the XY2 (C2v−symmetry) molecule in a doublet electronic state is derived that includes (as special cases) all currently known models of effective dipole moments for such types of molecules, and allows us...
Searches for permanent electric dipole moments (EDMs) of fundamental particles, atoms and molecules are promising experiments to constrain and potentially reveal beyond Standard Model (SM) physics. A non-zero EDM is a direct manifestation of time-rev...
Various theoretical methods were applied and evaluated to determine the dipole moment of polar protic (methanol, ethanol) and aprotic (acetonitrile, pyridine, acetone) dipoles in the crystal phase. In mono-alcohols, the dipole moment is influenced by...
Experimental and theoretical conformational analysis of N-methyl-N-[2-(diphenylphosphoryl)ethyl]diphenylphosphorylacetamide, N-butyl-N-[2-(diphenylphosphoryl)ethyl]diphenylphosphorylacetamide, and N-octyl-N-[2-(diphenylphosphoryl)ethyl]diphenylphosph...
Tris(hetaryl)substituted phosphines and their chalcogenides are promising polydentate ligands for the design of metal complexes. An experimental and theoretical conformational analysis of tris[2-(4-pyridyl)ethyl]phosphine, tris[2-(2-pyridyl)ethyl]pho...
CO2 is a widespread fluid naturally occurring within the Earth crust or injected in deep strata for technological issues such as Carbon Capture and Storage (CCS). At STP conditions, CO2 is a gas, with a net zero dipole moment. Growing pressures produ...
Based on fundamental symmetries, molecules cannot have a permanent electric dipole moment, although it is commonly used in the literature to explain the different molecular spectra for heteronuclear and homonuclear molecules. Electric-dipole rotation...
The P , T -odd Faraday effect (i.e., rotation of the polarization plane of light propagating through a medium in presence of the external electric field due to P , T symmetry violating interactions) is considered for several atomi...
High-resolution NMR spectroscopy is the leading method for determining nuclear magnetic moments. It is designed to measure stable nuclei, which can be investigated in macroscopic samples. In this work, we discuss the progress in research into light n...
Multinuclear NMR studies of the gaseous mixtures that involve volatile compounds and 3He atoms are featured in this review. The precise analyses of 3He and other nuclei resonance frequencies show linear dependencies on gas density. Extrapolation of t...
The outstanding properties of silicon nanoparticles have been extensively investigated during the last few decades. Experimental evidence and applications of their theoretically predicted permanent electric dipole moment, however, have only been repo...
In search of suitable molecular candidates for probing the electric dipole moment (EDM) of the electron (de), a property that arises due to parity and time-reversal violating (P,T-odd) interactions, we consider the triatomic mercury hydroxide (HgOH)...
The dielectric properties of six refined edible oils with different fatty-acid compositions were determined for oils incubated at 180 °C up to 40 h. The oil degradation was evaluated by the dielectric dispersion and dielectric loss in the frequen...
The chirality quantification is of great importance in structural biology, where the differences in proteins twisting can provide essentially different physiological effects. However, this aspect of the chirality is still poorly studied for helix-lik...
The electronic absorption spectral characteristics of cycloimmonium ylids with a zwitterionic structure have been analyzed in forty-three solvents with different hydrogen bonding abilities. The two ylids lack fluorescence emission but are very dynami...
We propose a very sensitive method for measuring the electric dipole moment of the electron using polar molecules embedded in a cryogenic solid matrix of inert-gas atoms. The polar molecules can be oriented in the z ^ -direction by an applied...
The effective dipole moment model for molecules of axial C3v symmetry is derived on the basis of the symmetry properties of a molecule which, on the one hand, is of the same order of efficiency (but much simpler and clearer in applications) as the an...
In this review article, we survey some of our results pertaining to the search for the electric dipole moment of the electron (eEDM), using heavy polar molecules. In particular, we focus on the relativistic coupled cluster method (RCCM) and its appli...
Microtubules are the main components of mitotic spindles, and are the pillars of the cellular cytoskeleton. They perform most of their cellular functions by virtue of their unique dynamic instability processes which alternate between polymerization a...
Protein-peptide interactions play essential roles in many cellular processes and their structural characterization is the major focus of current experimental and theoretical research. Two decades ago, it was proposed to employ the steered molecular d...
The energy level schema of the ground term of the nickel ion in NiCr2O4 was calculated. The parameters of the interaction with the electric field were determined, and the distribution pattern of the electric dipole moments over different positions of...
The results obtained both in quantum chemical computation and in solvatochromic study of pyridinium di-carbethoxy methylid (PCCM) are correlated in order to estimate the electric dipole moment in the excited state of this molecule. This estimation is...
Electric Dipole Moments (EDM) of particles (leptons, nucleons, and light nuclei) are currently deemed one of the best indicators for new physics, i.e., phenomena which lie outside the Standard Model (SM) of elementary particle physics—so-called...
The dielectric constant of aviation turbine fuel is leveraged by aircraft fuel quantity indicator systems (FQISs) using the Clausius–Mossotti relation, which assumes no significant dipole moments. For fossil-derived jet fuel containing relative...
Aggregates of organic dyes that exhibit excitonic coupling have a wide array of applications, including medical imaging, organic photovoltaics, and quantum information devices. The optical properties of a dye monomer, as a basis of dye aggregate, can...
Herein, the spontaneous polarization in crystals with hexagonal symmetry are calculated as a function of the number of monolayers composing a nanostructure by adding the dipole moments for consecutive units of the nanostructure. It is shown that in t...
For single-molecule toroics (SMTs) based on noncollinear Ising spins, intramolecular magnetic dipole–dipole coupling favours a head-to-tail vortex arrangement of the semi-classical magnetic moments associated with a toroidal ground state. Howev...
The aggregation ability and exciton dynamics of dyes are largely affected by properties of the dye monomers. To facilitate aggregation and improve excitonic function, dyes can be engineered with substituents to exhibit optimal key properties, such as...
The present work is devoted to the study of the electric properties: electric dipole moment, electric quadrupole moment, electric field gradients and electric dipole polarizability of molecule Zr2Fe on base of the full relativistic theory with basis...
In bulk heterojunction polymer solar cells, external photoexcitation results in localized excitons in the polymer chain. After hot exciton formation and subsequent relaxation, the dipole moment drives the electron to partially transfer to extended or...
Living in a world of resonances, there have been significant progresses in the field of excitation of pronounced and multifunctional moments across a wide range of optical frequencies. Among all acknowledged resonances, the toroidal multipoles have r...
Within the framework of the light-cone QCD sum rules method (LCSR’s), the radiative Δ(1600)→γN decay is studied. In particular, the magnetic dipole moment GM1(0) and the electric quadrupole moment GE1(0) are estimated. We also calculate the ratio REM...
Experimental surface pressure (π) and electric surface potential (ΔV) isotherms were measured for membrane lipids, including the following phosphatidylcholines (PCs)—1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC); 1,2-distearoyl-sn...
The structure of phosphorus-containing dendrimers has been studied by IR spectroscopy and optical polarization microscopy. The repeating units of dendrimer molecules are mesogens. This property arises from the conjugation of the aromatic ring and the...
We have investigated, in a previous work, the transition dipole moments (TDM) of the 13 1Σ+ states of the (SrK)+ molecular ion by using the ab initio method based on the pseudo-potential approach. The radiative lifetimes for all vibrational lev...
Questions about which reactive oxygen species (ROS) or reactive nitrogen species (RNS) can escape from the mitochondria and activate signals must be addressed. In this study, two parameters, the calculated dipole moment (debye, D) and permeability co...
We provide a method to regulate intramolecular charge transfer (ICT) through distorting fragment dipole moments based on molecular planarity and intuitively investigate the physical mechanisms of one-photon absorption (OPA), two-photon absorption (TP...
The boundary conditions are crucial for numerical methods. This study aims to contribute to this growing area of research by exploring boundary conditions for the discrete unified gas kinetic scheme (DUGKS). The importance and originality of this stu...
The hyperfine anomalies in Gd and Nd have been extracted from experimental hyperfine structure constants. In addition to the values of the hyperfine anomaly, new improved values of the nuclear magnetic dipole moment ratios are derived.
To examine the effects of weak intermolecular interactions on solid-phase extraction (SPE) and chromatographic separation, we synthesized some novel stationary phases with a heavy atom effect layer by immobilizing halogenated aromatic rings and hydro...
We present state-of-the-art string-based relativistic general-excitation-rank configuration interaction and coupled cluster calculations of the electron electric dipole moment, the nucleon–electron scalar-pseudoscalar, and the magnetic hyperfin...
Three calix[4]arene (Cal-4) derivatives which separately contain ethylester (1), carboxylic acid (2), and crownether (3) at the lower rim with a common reactive thiol at the upper rim were synthesized and constructed to self-assembled monolayers (SAM...
Fluorescein sodium is a very important compound for a wide spectrum of applications, from which medical applications prevail. Despite this, there are very few studies in the literature related to the structure and fundamental properties of fluorescei...
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...
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