The solvent-dependent intensity changes in the first UV/Vis absorption band of the three polyenes DPH, DPHb, and ttbP3 dissolved in a hydrocarbon solvent with temperature allow for the conclusion that, at temperatures above 233 K, the two phenyl grou...
A theoretical study of the effect of the substituent Z on the gas phase acidity of substituted benzoic acids ZC6H4COOH in terms of density functional theory descriptors (chemical potential, softness and Fukui function) is presented. The calculated ga...
An implicit account of the solvent effect can be carried out using traditional static quantum chemistry calculations by applying an external electric field to the studied molecular system. This approach allows one to distinguish between the effects o...
We propose herein a novel microfluidic approach for the simultaneous active pumping and mixing of analytes in a straight microchannel via the AC field-effect control of induced-charge electro-osmosis (ICEO) around metal–dielectric solid Janus c...
Terahertz near-field detection based and imaging on a nanotip has drawn wide attention following extensive applications of terahertz imaging technologies. Through the local enhanced electric field created by a terahertz nanotip in the near field, it...
In this work, 242 NMR spin–spin coupling constants (SSCC) in 20 molecules are calculated, either with correlated wave function methods, SOPPA and HRPA(D), or with density functional theory based on the B3LYP, BHandH, or PBE0 functionals. The ca...
For the ground-state properties of gas-phase nanomolecules with multi-reference character, thermally assisted occupation (TAO) density functional theory (DFT) has recently been found to outperform the widely used Kohn–Sham DFT when traditional exchan...
Heterogeneous nanostructures containing nanoparticles of various sizes and shapes have attracted significant attention in the development of nano-biosensors. Especially, plasmonic properties of such materials are advantageously exploited for the dete...
In recent years, it has been established that electron transport through a chiral system depends on spin. In several studies, it has further been established that charge polarization in proteins may affect their activity and, specifically, that this...
Achieving a quick temperature increase is a burning issue for biophysical applications, like germ inactivation and tumor ablation, and for energy performances, like solar collectors and steam generators. Based on the plasmon resonance phenomenon, nob...
Ovarian cancer, as well as other cancers, is primarily caused by methylation at cytosines in CpG islands, but the current marker for ovarian cancer is low in sensitivity and failed in early-stage detection. Fourier transform infrared (FT-IR) spectros...
Due to the rigid structure of 1,3,5-triaza-7-phosphaadamantane (PTA), its 31P chemical shift solely depends on non-covalent interactions in which the molecule is involved. The maximum range of change caused by the most common of these, hydrogen bondi...
The location of a mobile proton in acid-base complexes in aprotic solvents can be predicted using a simplified Adduct under Field (AuF) approach, where solute–solvent effects on the geometry of hydrogen bond are simulated using a fictitious ext...
Specific ion effects are widespread and have been studied for over a century, yet they remain poorly understood. Terms like “kosmotropes” and “chaotropes” are convenient rules of thumb but the frequent reversal of the Hofmeist...
The fifth-order nonlinear polarizability has been extensively studied in the field of quantum communication due to its ease of manipulation. By adjusting the relative size of the Rabi frequency and dephasing rate of the dressing field, natural non-He...
The non-radiative coupling of a molecule to a metallic spherical particle is approximated by a sum involving particle quasistatic polarizabilities. We demonstrate that energy transfer from molecule to particle satisfies the optical theorem if size ef...
Wavelet transformation has been widely used in geophysical and geochemical exploration, and the fractal feature of wavelet coefficients has recently stood out from many wavelet threshold methods. We introduced the wavelet–fractal method to anal...
Perylenetetracarboxylic diimide (PTCDI) is an n-type organic semiconductor molecule that has been widely utilized in numerous applications such as photocatalysis and field-effect transistors. Polarizability and dipole moment, which are inherent prope...
A molecular field theory of the cholesteric ordering in nematic nanocomposites doped with chiral nanoparticles was developed taking into consideration chiral dispersion interaction between rod-like nanoparticles. It was shown that the inverse pitch o...
The rapid development of electronic devices with high integration levels, a light weight, and a multifunctional performance has fostered the design of novel polymer materials with low dielectric constants, which is crucial for the electronic packagin...
The hydration of phosphate ions, an essential component of many biological molecules, is studied using all-atom molecular dynamics (MD) simulation and quantum chemical methods. MD simulations are carried out by employing a mean-field polarizable wate...
We investigate the resonant characteristics of planar surfaces and distinct edges of structures with the excitation of phonon-polaritons. We analyze two materials supporting phonon-polariton excitations in the mid-infrared spectrum: silicon carbide,...
It has been shown that a nonchiral anisotropic macromolecule embedded in a chiral dielectric solvent possesses an effective optical activity proportional to the optical activity of the solvent. As a result, there exists an effective chiral interactio...
TMS is the commonest standard reference for both protons and 13C NMR spectroscopy. The Magnetic Shielding and its Polarizabilities, plus the static polarizability have been calculated for TMS, tetramethyl ammonium cation and 2,2-dimethylpropane. An i...
We discuss the renormalization of the polarizability of a nanoparticle in the presence of either: (1) a continuous graphene sheet; or (2) a plasmonic graphene grating, taking into account retardation effects. Our analysis demonstrates that the excita...
In the present study, the influence of spatial confinement on the bond length as well as dipole moment, polarizability and (hyper)polarizabilities of HeH+ ion was analyzed. The effect of spatial confinement was modelled by cylindrically symmetric har...
In this article, we study the electric properties of two coumarin derivatives whose difference stems from the change of substituents at 3-position of the pendant benzene ring ( C 18 H 15 NO 3 ) and ( C 18 H 15 NO 4...
We calculate energies of shallow donors confined in a rolled-up quantum well in the presence of the electric field by solving numerically the Schrödinger equation in natural curvilinear coordinates. It is found that the curves of density of stat...
We investigated the effect of reduced graphene oxide (rGO) doping on the birefringence of 5CB liquid crystal (LC). The characteristics of the synthesized rGO and LC-rGO composite with different rGO concentrations were analyzed by atomic force microsc...
A new expression for the dielectrophoresis (DEP) force is derived from the electrical work in a charge-cycle model that allows the field-free transition of a single object between the centers of two adjacent cubic volumes in an inhomogeneous field. T...
As a kind of clean energy, shale gas has attracted much attention, and the exploration and development potential of shale gas resources in the middle and deep layers is huge. However, due to the changeable geological and burial conditions, complex ge...
For all microhelices on aromatic rings of inherently chiral calix[4]arene, an expression was derived from one approximation and one hypothesis on the basis of the electron-on-a-helix model of Tinoco and Woody as follows: 1/E = μ (H − K Δα2) , where μ...
The purpose of this paper is to develop a theoretical derivation on aligning discontinuous carbon fiber with an applied electric field, and prove the theory with experiment. A principle with regard to the occurrence of carbon fiber alignment is prese...
Polarizabilities and hyperpolarizabilities, α1, β1, γ1, α2, β2, γ2, α3, β3, γ3, δ and ε of hydrogenic systems have been calculated in the presence of a Debye–Huckel potential, using pseudostates for the S, P, D and F states. All of these converge ver...
Polydimethylsiloxane (PDMS) is commonly used as the coated polymer in the solid phase microextraction (SPME) technique. In this study, the partition coefficients of organic compounds between SPME/PDMS and the aqueous solution were compiled from the l...
The grounded electrical-source airborne transient electromagnetic (GREATEM) system is widely used in mineral exploration. Meanwhile, the induced polarization (IP) effect, which indicates the polarizability of the earth, is often found. In this paper,...
The molecular structure of the liquid–vapor interfaces of aqueous solutions of alkali metal halides and methyl isobutyl carbinol (MIBC, (CH3)2CHCH2COCH3) is determined by using molecular dynamics simulations with polarizable force fields for th...
Recently, it has been shown that, under the action of the lateral van der Waals (vdW) force due to a perfectly conducting corrugated plane, a neutral anisotropic polarizable particle in vacuum can be attracted not only to the nearest corrugation peak...
Using density functional theory (DFT) and the information-theoretic approach (ITA) quantities to appreciate the energetics and properties of biopolymers is still an unaccomplished and ongoing task. To this end, we studied the building blocks of nucle...
Hollow TiO2 nanoparticles (HNPs) capped with conducting polymers, such as polythiophene (PT), polypyrrole (PPy), and polyaniline (PANI), have been studied to be used as polarizability-tunable electrorheological (ER) fluids. The hollow shape of TiO2 n...
We use a method for the calculation of the molecular dipole ( μ ) and quadrupole (θ ) moments and dipole-dipole (α ), dipole-quadrupole ( A) and quadrupole-quadrupole (C ) polarizabilities which we have successfully applied to the benzothiazole (A)-b...
Solvation properties are key for understanding the interactions between solvents and solutes, making them critical for optimizing chemical synthesis and biochemical applications. Designable solvents for targeted optimization of these end-uses could,...
Negatively charged carbon dots (Cdots) were successfully impregnated into chitosan/alginate film formed on model colloidal particles as a result of the attractive interactions with the chitosan molecules. The electrical properties of the produced fil...
Nuclear equation of state is often described in the framework of energy density functional. However, the isovector channel in most functionals has been poorly constrained, mainly due to rather limited available experimental data to probe it. Only rec...
A highly polarizable moisture sensor with multimodal sensing capabilities has great advantages for healthcare applications such as human respiration monitoring. We introduce an ionically polarizable moisture sensor based on NaCl/BaTiO3 composite film...
The capability of alternating current (AC) dielectrophoresis (DEP) for on-chip capture and chaining of the three species representative of freshwater phytoplankton was evaluated. The effects of the AC field intensity, frequency and duration on the ch...
This study aimed to systematically compare licochalcone A (LicA) and glabridin (Gla) (whitening agents) release and permeation from Carbomer 940 (CP) hydrogels with different enhancers, and evaluate the relationship between the quantitative enhanceme...
A review is made of constraints on the nuclear symmetry energy parameters arising from nuclear binding energy measurements, theoretical chiral effective field predictions of neutron matter properties, the unitary gas conjecture, and measurements of n...
A quantitative structure–property relationship (QSPR) analysis of aliphatic alcohols is presented. Four physicochemical properties were studied: boiling point (BP), n-octanol–water partition coefficient (lg POW), water solubility (lg W) and the chrom...
Most geophysical and geochemical data are commonly acknowledged to exhibit fractal and multifractal properties, but the fractal characteristics of polarizability have received limited attention from the literature. The present study demonstrates that...
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