Related papers: Charge delocalization and hyperpolarizability in i…
In organic photovoltaics, charges can separate efficiently even if their Coulomb attraction is an order of magnitude greater than the available thermal energy. Delocalization has been suggested to explain this fact, because it could…
The venerable theory of electrokinetic phenomena rests on the hypothesis of a dilute solution of point-like ions near a weakly charged surface, whose potential relative to the bulk is of order the thermal voltage ($kT/e \approx 25$ mV at…
Optical nonlinearities - how light-matter interactions are influenced by previous interactions with photons, are key resources in the contemporary photonics toolbox, relevant to quantum gate operations and all-optical switches. Optical…
The angular distribution of the emitted electrons, following the two-photon ionization of the hydrogen-like ions, is studied within the framework of second order perturbation theory and the Dirac equation. Using a density matrix approach,…
We experimentally explore the fingerprint of the microscopic electron dynamics in second-order harmonic generation (SHG). It is shown that the interbond electron hopping induces a novel source of nonlinear polarization and plays an…
We generalize the concept of charge regulation of ionic solutions, and apply it to complex fluids with mobile macro-ions having internal non-electrostatic degrees of freedom. The suggested framework provides a convenient tool for…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
We investigate the role of relativity in photo ionization of hydrogen-like ions by a laser pulse. For hydrogen, the wavelengths of the laser resides in the weakly ultra violet region. For higher nuclear charges, the laser parameters are…
Two mechanisms of two-color (\omega + 2\omega) laser-induced field-free molecular orientation, based on the hyperpolarizability and ionization depletion, are explored and compared. The CO molecule is used as a computational example. While…
The Debye charging method is generalized to study the linear response properties of the asymmetric primitive model for electrolytes. Analytic results are obtained for the effective charge distributions of constituent ions inside the…
The origin of the apparent negative charge at hydrophobic-water interfaces has fueled one of the biggest debates in physical chemistry for several decades. The most common interpretation given to explain this observation is that negatively…
Simulations for the density and potential profiles of the ions in the planar electrical double layer of a model electrolyte or an ionic liquid are reported. The ions of a real electrolyte or an ionic liquid are usually not spheres; in ionic…
Ionization and excitation of water molecules in intense laser pulses is studied theoretically by solving the three-dimensional time-dependent electronic Schr\"odinger equation within the single-active-electron approximation. The possibility…
Non-perturbative high-harmonic generation (HHG) has recently been observed in the liquid phase, where it was demonstrated to have a different physical mechanism compared to gas and solid phases of matter. The currently best physical picture…
We formulate a general mean-field theory of a flat electric double layer in ionic liquids and electrolyte solutions with ions possessing static polarizability and a permanent dipole moment on a charged electrode. We establish a new…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
The conductivity of ionic solutions is arguably their most important trait, being widely used in electrochemical, biochemical, and environmental applications. The Debye-H\"uckel-Onsager theory successfully predicts the conductivity at very…
We employ molecular dynamics simulations to investigate ion and water transport driven by an electric field through quasi-two-dimensional nanoslits with a tapered geometry. Despite the absence of surface charge on the channel walls and the…
While important for many industrial applications, chemical reactions responsible for charging of solids in water are often poorly understood. We theoretically investigate the charging kinetics of solid-liquid interfaces, and find that the…
Using molecular dynamics simulations with recently developed importance sampling methods, we show that the differential capacitance of a model ionic liquid based double-layer capacitor exhibits an anomalous dependence on the applied…