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In many oxides of the perovskite and pseudoperovskite families there are phase transitions between insulating and normal metallic (Fermi liquid) phases that are separated by an intermediate phase that is often called a non-Fermi liquid…

Mean-field theory is used to model polyelectrolyte adsorption and the possibility of overcompensation of charged surfaces. For charged surfaces that are also chemically attractive, the overcharging is large in high salt conditions,…

The interaction between polyelectrolyte and ionic surfactant is of great importance in different areas of chemistry and biology. In this paper we present a theory of polyelectrolyte ionic-surfactant solutions. The new theory successfully…

The response of water to electric fields is critical to the performance and stability of electrochemical devices, and the selectivity of enzymatic, atmospheric, and organic reactions. A key process in this context is the water…

The behavior of a polyelectrolyte adsorbed on a charged substrate of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low enough ionic strength medium, the adsorption…

The ab initio simulation of charged interfaces in the framework of density functional theory (DFT) is heavily employed for the study of electrochemical energy conversion processes. The capacitance is the primary descriptor for the response…

We present elemental abundance measurements for 9 damped Ly-alpha systems (DLAs) and 1 sub-DLA at 0.1 < z < 1.5 from recent observations with the Multiple Mirror Telescope. Most of these absorbers are found to be metal-poor, while 2 are…

Density functional theory calculations are used to show that it is possible to dope semiconducting transition metal dichalcogenides (TMD) such as MoS$_2$ and WS$_2$ with electrons and/or holes either by chemical substitution or by…

A mean-field approach is used to analyze equilibrium conformations of polyelectrolyte dendrigrafts comprising ionically charged dendrons attached by focal points to a flexible linear backbone. Power law dependences for local structural…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the $\Delta$-Self-Consistent-Field method based on density functional theory (DFT), and the GW…

New superheavy nuclei are often identified through their characteristic $\alpha$-decay energies, which requires accurate calculations of $Q_{\alpha}$ values. While many $Q_{\alpha}$ predictions are available, little is known about their…

Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…

A new approach based on macro-orbital representation of a conduction electron in a solid has been used to discover some untouched aspects of the phonon induced attraction between two electrons and to lay the basic foundations of a general…

We apply extensive Molecular Dynamics simulations and analytical considerations in order to study the conformations and the effective interactions between weakly charged, flexible polyelectrolyte chains in salt-free conditions. We focus on…

Solid polymer electrolytes (SPE) have the potential to increase both the energy density and stability of lithium-based batteries, but low Li-ion conductivity remains a barrier to technological viability. SPEs are designed to maximize Li-ion…

Electrolytes mediate interactions between the cathode and anode and determine performance characteristics of batteries. Mixtures of multiple solvents are often used in electrolytes to achieve desired properties, such as viscosity,…

We report Keck/ESI and VLT/UVES observations of three super-damped Lyman-alpha quasar absorbers with H I column densities log N(HI) >= 21.7 at redshifts z=2-2.5. All three absorbers show similar metallicities (-1.3 to -1.5 dex), and dust…

The tetraaza [Co$^\text{II}$N$_4$H]$^{2+}$ complex (\textbf{1}) is remarkable for its ability to selectively reduce CO$_2$ to CO with 45\% Faradaic efficiency and a CO to H$_2$ ratio of 3:2. We employ density functional theory (DFT) to…

We present a continuum theory of electrolytes composed of a waterlike solvent and univalent ions. First, we start with a density functional $\cal F$ for the coarse-grained solvent, cation, and anion densities, including the Debye-H\"uckel…