The Charge-Displacement (CD) analysis has proven to be a powerful tool for a quantitative characterization of the electron-density flow occurring upon chemical bonding along a suitably chosen interaction axis. In several classes of interesting interm...
By using the recently generalized version of Newton’s shell theorem, analytical equations are derived to calculate the electric interaction energy between two separated, charged spheres surrounded outside and inside by electrolyte. This electri...
Co-crystal materials formed by stacking different molecules with weak interactions are a hot research topic. In this work, we theoretically investigate the intermolecular interactions and charge transfer properties of the supramolecular BDBT-TCNB co-...
The theory of heavy ion double charge exchange (DCE) reactions proceeding by effective rank-2 isotensor interactions is presented. Virtual pion–nucleon charge exchange interactions are investigated as the source for induced isotensor interactio...
The role of initial state (ISI) and final state (FSI) ion–ion interactions in heavy-ion double-charge-exchange (DCE) reactions
Divalent metal cations are of vital importance in biochemistry and materials science, and their structural and thermodynamic properties in aqueous solution have often been used as targets for the development of ion models. This study presented a stra...
Commodity formulations contain many chemically distinct components and their mutual interactions define the beneficial characteristics of the formulation. Mixing oppositely charged polymers and surfactants invariably induces macroscopic phase separat...
The classical Rotational Isomeric State (RIS) model, originally proposed by Flory, has been used to rationalize a wide range of physicochemical properties of neutral polymers. However, many weak polyelectrolytes of interest are able to regulate their...
Our goal in this review is three-fold. First, we provide an overview of a number of quantum-chemical methods that can abstract charge-transfer (CT) information on the excited-state species of organic conjugated materials, which can then be exploited...
The mechanism of charge carrier interaction in twisted bilayer graphene (TBG) remains an unresolved problem, where some researchers proposed the dominance of the electron–phonon interaction, while the others showed evidence for electron–electron or e...
This paper presents an online calculator for bank charges, motivated by information asymmetry in the market for payment accounts. The calculator provides users with a personalized list of the most suitable bank accounts based on required services and...
Since the pivotal experimental discovery of near-room-temperature superconductivity (NRTS) in highly compressed sulphur hydride by Drozdov et al. (Nature 2015, 525, 73–76), more than a dozen binary and ternary hydrogen-rich phases exhibiting supercon...
The mean force between two highly like-charged macroions in the presence of monovalent counterions and added multivalent salt within solvents of varying dielectric constants was studied using Monte Carlo simulations. Without additional salt, the mean...
The increasing integration of electric vehicle (EV) charging infrastructure is reshaping the operational and stability characteristics of modern power systems. Unlike conventional load growth, large-scale EV charging introduces converter-interfaced,...
Functionalized nanofluidics devices have recently emerged as a powerful platform for applications of energy conversion. Inspired by biological cells, we theoretically studied the effect of the interaction between the nanoparticle and the plate which...
Despite extensive research, formation and properties of protein corona (PC) remain largely unknown. The composition and properties of PC are unique to each particle type. Our research focuses on multilevel nanoconstructs (MLNCs) containing a core (Au...
This paper describes the influence of the transannular π–π interaction in controlling the carrier transport in molecular wires by employing the STM break junction technique. Five pentaphenylene-based molecular wires that contained [2.2]pa...
The work carried out by our research group over the last couple of decades in the context of quantitative crystal engineering involves the analysis of intermolecular interactions such as carbon (tetrel) bonding, pnicogen bonding, chalcogen bonding, a...
Oxidation of 3,4-ethylenedithio-3'-iodo-tetrathiafulvalene (EDT-TTF-I) and 3,4-ethylenedithio-3',4'-diiodo-tetrathiafulvalene (EDT-TTF-I2) with DDQ afforded two different salts formulated as (EDT-TTF-I)(DDQ) and (EDT-TTF-I2)2(DDQ)·(CH3CN), both chara...
This paper addresses the author’s current understanding of the physics of interactions in polymers under a voltage field excitation. The effect of a voltage field coupled with temperature to induce space charges and dipolar activity in dielectr...
The β-sheet is one of the common protein secondary structures, and the aberrant aggregation of β-sheets is implicated in various neurodegenerative diseases. Cross-strand interactions are an important determinant of β-sheet stability. A...
The study of interactions between polyelectrolytes (PE) and surfactants is of great interest for both fundamental and applied research. These mixtures can represent, for example, models of self-assembly and molecular organization in biological system...
The South Korean government intends to construct interactive charging stations (ICSs) for a vehicle to grid (V2G) system that uses electric vehicles as a type of energy storage system. This article employs contingent valuation (CV) to examine househo...
In terms of the dynamic changes of battery model parameters in a single-model filtering algorithm, the filter estimation accuracy can be poor, and filtering is scattered due to the different internal state parameters of lithium-ion batteries in diffe...
The nature and strength of interactions for an anti-HIV drug, Lamivudine, were studied in a pure crystal form of the drug and the ligand–receptor complexes. High-resolution single-crystal X-ray diffraction studies of the tetragonal polymorph al...
Here, we report an accurate and versatile method for the simultaneous determination of 17 sugars (arabinose, erythrose, fructose, galactose, glucose, isomaltulose, lactose, lyxose, maltose, maltotriose, mannose, raffinose, rhamnose, ribose, sucrose,...
Quantum mechanical (QM) calculations at the level of density-functional tight-binding are applied to a protein–DNA complex (PDB: 2o8b) consisting of 3763 atoms, averaging 100 snapshots from molecular dynamics simulations. A detailed comparison...
Accurate state-of-charge (SOC) prediction is critical for estimating driving range and ensuring the reliability of electric vehicle (EV) battery management systems. Although machine learning-based SOC prediction models achieve high accuracy, their co...
LTX-315 is a clinical-stage, anticancer peptide therapeutic that disrupts cancer cell membranes. Existing mechanistic knowledge about LTX-315 has been obtained from cell-based biological assays, and there is an outstanding need to directly characteri...
We present a thermodynamic study of the interaction of synthetic, linear polyelectrolytes with bovine serum albumin (BSA). All polyelectrolytes are based on poly(allyl glycidyl ether) which has been modified by polymer-analogous reaction with anionic...
Tea is the third most consumed beverage in Saudi Arabia (a country in the Middle East) after water and Arabian coffee. Hence, a large amount of consumed tea leaves is discarded as solid waste. Waste tea leaves (WTLs) have no commercial value and coul...
Electrostatic interaction energy W between two point charges in a three-layer plane system was calculated on the basis of the Green’s function method in the classical model of constant dielectric permittivities for all media involved. A regular...
Intermolecular interactions modulate the electro-optical properties of molecular materials and the nature of low-lying exciton states. Molecular materials composed by oligoacenes are extensively investigated for their semiconducting and optoelectroni...
Understanding intermolecular interactions in crystals of molecular ions continues to be difficult. On the one hand, the analysis of interactions from the point of view of formal charges of molecules, similarly as it is commonly done for inorganic ion...
In this study, we prepare highly self-healable polymeric coating materials using charge transfer complex (CTC) interactions. The resulting coating materials demonstrate outstanding thermal stability (1 wt% loss thermal decomposition temperature at 42...
Two 1:1 charge-transfer organic complexes were formed using tetrathiafulvalene as a donor and a 9H-fluorenone derivative as acceptor: 4,5,7-trinitro-9H-fluoren-9-one-2-carboxylic acid (complex 1) or 4,5,7-trinitro-9H-fluoren-9-one-2-carboxylic acid m...
Wigner showed that a sufficiently thin electron gas will condense into a crystal of localized electrons. Here, we show, using a model based on cubic charge distributions that gives exact results, that the Coulomb repulsion energy of localized charge...
The immunological barrier is among the most significant barriers in vivo. Macrophages and dendritic cells play a crucial role in immune responses, involving phagocytosis, antigen presentation, and triggering adaptive responses. Nanoscale drug-deliver...
The thermodynamic phase behavior of charged polymers is a crucial property underlying their role in biology and various industrial applications. A complete understanding of the phase behaviors of such polymer solutions remains challenging due to the...
We consider the scalar bremsstrahlung of the spinless relativistic particle, which interacts with infinitely thin cosmic string by linearized gravity. With the iterational scheme, based on the Perturbaion Theory with respect to the Newtonian constant...
The nonlinear dynamics of charged cavitation bubbles are investigated theoretically and analytically in this study through the Rayleigh–Plesset model in dielectric liquids. The physical and mathematical situations consist of two models: the fir...
Thermally activated delayed fluorescence (TADF) emitters doped in host–guest systems are widely utilized for organic light-emitting diodes (OLEDs), where key rate constants and the fluorescence quantum yield (ΦF) are strongly influenced by...
In the search for optimized thrombin binding aptamers (TBAs), we herein describe the synthesis of a library of TBA analogues obtained by end-functionalization with the electron-rich 1,5-dialkoxy naphthalene (DAN) and the electron-deficient 1,8,4,5-na...
The immobilization of functional nano-blocks by means of electrostatic interactions is a promising technology for creating sensitive layers of (bio)chemical sensors. This is due to the unique ability of electrostatic interactions for directional immo...
The packing interactions of a series of electron donor (D) and electron acceptor (A) charge transfer (CT) near-IR absorbers based on platinum-dithiolene complexes are reinvestigated here as a case study also by using the Hirshfeld surface analysis. T...
Practically, IgG charge can contribute significantly to thermodynamic nonideality, and hence to solubility and viscosity. Biologically, IgG charge isomers exhibit differences in clearance and potency. It has been known since the 1930s that all immuno...
The electric vehicle fast-charging station is an important guarantee for the popularity of electric vehicle. As the fast-charging piles are voltage source converters, stability issues will occur in the grid-connected fast-charging station. Since the...
A large number of peripheral membrane proteins transiently interact with lipids through a combination of weak interactions. Among them, electrostatic interactions of clusters of positively charged amino acid residues with negatively charged lipids pl...
In the present work, an in-depth, qualitative and quantitative description of non-covalent interactions in the hydrogen storage materials LiN(CH3)2BH3 and KN(CH3)2BH3 was performed by means of the charge and energy decomposition method (ETS-NOCV) as...
Dissolved organic matter (DOM) is a critical part of the global carbon cycle. Currently, it is understood that at least a portion of the chromophoric DOM (CDOM) character can be described through an electronic interaction of charge transfer (CT) comp...
of 102