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We develop a correlation-corrected transport theory in order to predict ionic and polymer transport properties of membrane nanopores in physical conditions where mean-field electrostatics breaks down. The experimentally observed low KCl…
An implementation of a complex solver for the solution of the response equations required to compute the complex response functions of damped response theory is presented for the resolution-of-identity (RI) coupled-cluster singles and…
We couple the Leaky Membrane Model, which describes the diffusion and electromigration of ions in a homogenized porous medium of fixed background charge, with Butler-Volmer reaction kinetics for flat electrodes separated by such a medium in…
To gain some insight into electrochemical activity of dielectric colloids of technical and biomedical interest we investigate a model of dielectric nanosolution whose micro-constitution is dominated by dipolarions -- positively and…
The optical properties of molecules close to plasmonic nanostructures greatly differ from their isolated molecule counterparts. To theoretically investigate such systems in a Quantum Chemistry perspective, one has to take into account that…
Porous electrode theory, pioneered by John Newman and collaborators, provides a useful macroscopic description of battery cycling behavior, rooted in microscopic physical models rather than empirical circuit approximations. The theory…
Nanoporous carbon-based supercapacitors store electricity through adsorption of ions from the electrolyte at the surface of the electrodes. Room temperature ionic liquids, which show the largest ion concentrations among organic liquid…
The Donnan model describes the electric double layer structure inside carbon micropores and is an essential element of larger-scale models for capacitive porous carbon electrodes for energy storage and water desalination. The Donnan model…
Second harmonic generation (SHG) is forbidden from most bulk metals, because metals are characterized by a net zero electric-field in equilibrium. This limit breaks down when reaching nanoscale dimensions, as have been shown for metallic…
A natural embodiment for multifunctional materials combining energy-storing capabilities and structural mechanical properties are layered structures, similar to both laminate structural composites and electrochemical energy storage devices.…
The link between composition, microstructure and mechanics of NASH and KASH gels is elusive, even in pure metakaolin-based geopolymers. This article exploits molecular mechanics, coarse-grained nanomechanics and micromechanics, to interpret…
The use of nuclear spins as physical sensing systems is disadvantaged by their low signal responsivity, particularly when compared to sensing techniques based on electron spins. This primarily results from the small nuclear gyromagnetic…
We develop SOS-RILT-MP2, an efficient Gaussian-based periodic scaled opposite-spin second-order M{\o}ller-Plesset perturbation theory (SOS-MP2) algorithm that utilizes the resolution-of-the-identity approximation (RI) combined with the…
We demonstrate that with two small modifications, the popular dielectric continuum model is capable of predicting, with high accuracy, ion solvation thermodynamics in numerous polar solvents, and ion solvation free energies in…
The predictive electrolyte model COSMO-RS-ES is refined to improve the description of systems at 25{\deg}C in which strong ion pairing is expected due to a low static permittivity of the liquid phase. Furthermore, the short-range ion energy…
The electronic structure and optical properties of metallic nanoshells are investigated using a jellium model and the Time Dependent Local Density Approximation (TDLDA). An efficient numerical implementation enables applications to…
Much of our knowledge about dynamics and functionality of molecular systems has been achieved with femtosecond time-resolved spectroscopy. Despite extensive technical developments over the past decades, some classes of systems have eluded…
Atom controlled sub-nanometer MoS$_2$ pores have been recently fabricated. Oxidative environments are of particular interest for MoS$_2$ applications in electronics, sensing and energy storage. In this work we carried out first-principles…
The forces of electrical imaging strongly polarize the surface of colloidal silica. I used X-ray scattering to study the adsorbed 2-nm-thick compact layer of alkali ions at the surface of concentrated solutions of 5-nm, 7-nm, and 22-nm…
The derivation of linear response theory within polarizable embedding is carried out from a rigorous quantum-mechanical treatment of a composite system. Two different subsystem decompositions (symmetric and nonsymmetric) of the linear…