Related papers: Charge delocalization and hyperpolarizability in i…
The charge delocalization error, besides nondynamic correlation, has been a major challenge to density functional theory. Contemporary functionals undershoot the dissociation of symmetric charged dimers A2+, a simple but stringent test,…
A theoretical study of the polarization entanglement of two photons emitted in the decay of metastable ionic states is performed within the framework of density matrix theory and second-order perturbative approach. Particular attention is…
Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…
Hybrid ionic-electronic conductors have the potential to generate memory effects and neuronal behavior. The functionality of these mixed materials depends on ion motion through thin polarizable channels. Here, we explore different…
In addition to electronic polarization or charge redistribution, the shape of neutral conjugated molecules yields position-dependent ionization potentials and electron affinities in organic thin films. Self-consistent I(n) and A(n) are…
Gas-liquid criticality in ionic fluids is studied in exactly soluble spherical models that use interlaced sublattices to represent hard-core \textit{multi}component systems. Short range attractions in the uncharged fluid drive criticality…
We investigate the modification of gas phase ion polarizabilities upon solvation in polar solvents and ionic liquids. To this aim, we develop a classical electrostatic theory of charged liquids composed of solvent molecules modeled as…
Ionic liquids have generated interest in applications as lubricants and as additives to conventional lubricants due to their unique physical properties. In these applications, the liquid thin film can be subjected simultaneously to…
Effect of ionic solute on a near-critical binary aqueous mixture confined between charged walls with different adsorption preferences is considered within a simple density functional theory. For the near-critical system containing small…
Recent measurements of microsphere interactions in diverse media suggest that the standard dielectric-continuum models of solution-phase interactions are fundamentally incomplete. Experiments indicate that the interactions of charged…
Conventional lithium-ion batteries, and many next-generation technologies, rely on organic electrolytes with multiple solvents to achieve the desired physicochemical and interfacial properties. The complex interplay between these properties…
Plasmons in atomically thin materials offer a compelling route to trigger nonlinear light-matter interactions through extreme optical confinement in the two-dimensional (2D) limit. However, optical nonlocality in plasmons is typically…
The free energy of ion solvation can be decomposed into enthalpic and entropic contributions. This helps to understand the connection between the dielectric properties and the underlying forces. We present a simple linear-response model of…
In present paper we develop an analytic theory for the harmonic generation of symmetric diatomic molecular ions beyond two-level model, emphasizing the influence of charge-resonance (CR) states those are strongly coupled to electromagnetic…
The semi-classical theory of collisional depolarization of spectral lines of neutral atoms by atomic hydrogen (Derouich et al. 2003a; Derouich et al. 2003b; Derouich et al. 2004 and references therein) is extended to spectral lines of…
Harmonic generation mechanisms are of great interest in nanoscience and nanotechnology, since they allow generating visible light by using near-infrared radiation, which is particularly suitable for its endless applications in…
Ionization of highly charged relativistic ions by neutral atoms and ions is considered. Numerical results of recently developed computer codes based on the relativistic Born and the equivalent-photon approximations are presented. The…
Optical nonlinear processes are indispensable in a wide range of applications including ultrafast laser sources, microscopy, metrology, and quantum information technologies. Combinations of the diverse nonlinear processes should further…
Despite the ubiquity of aqueous electrolytes, the effect of salt on water organization remains controversial. We introduce a nonlocal and nonlinear field theory for the nanoscale polarization of ions and water and derive the electrolyte…
We numerically study models of $\mathrm{H}_2$ and $\mathrm{LiH}$ molecules, aligned collinearly with the linear polarization of the external field, to elucidate the possible role of correlation in the enhanced-ionization phenomena.…