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We determine the wavefunctions of electrons bound to a positively charged mesoscopic metallic cluster covered by an insulating surface layer. The radius of the metal core and the thickness of the insulating surface layer are of the order of…
Theoretical calculations of the electrical conductivity and electroosmotic transfer as functions of the disperse phase volume fraction and non-dissolving boundary layer thickness were provided on the basis of the cell theory of…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
A density functional theory is used to predict the binding energy of atomic and molecular impurities (Ne, Ar, Kr, Xe, Li, Na, K, Rb, Cs, and SF$_6$) in the center of $^4$He clusters, in the limit of zero temperature and for zero angular…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
We introduce a new electronic aromaticity index, AV1245, consisting in the average of the 4-center MCI values along the ring that keep a positional relationship of 1,2,4,5. AV1245 measures the extent of transferability of the delocalized…
A unique property of metal nanoclusters is the "superatom" shell structure of their delocalized electrons. The electronic shell levels are highly degenerate and therefore represent sharp peaks in the density of states. This can enable…
This review presents recent results on the physics of electron transport in molecular devices. The review is organized as follows. A brief description of molecular junction (MJ) technology is first given followed by an introduction to the…
We develop a materials descriptor based on the electronic density of states and investigate the similarity of materials based on it. As an application example, we study the Computational 2D Materials Database that hosts thousands of…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
A summary is given of a talk on the physics and technology of hybrid metallic nanostructures, with a view to metallic nanoelectronics. In the beginning of the talk it was noted that the majority of the presentations at the conference were…
The exact universal functional of integer charge leads to an extension to fractional charge asymptotically when it is applied to a system made of asymptotically separated densities. The extended functional is asymptotically local and is…
Many references exist in the density functional theory (DFT) literature to the chemical potential of the electrons in an atom or a molecule. The origin of this notion has been the identification of the Lagrange multiplier $\mu = \partial…
This letter investigates the applications and extensions of the resource theory of quantum superposition within the realm of quantum chemistry. Specifically, we explore aromaticity, a fundamental concept originally developed to elucidate…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
Magnetoelectronics is mainly digital, i.e. governed by up and down magnetizations. In contrast, analogue magnetoelectronics makes use of phenomena occuring for non-collinear magnetization configurations. Here we review theories which have…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
We use an explicitly isochoric two-temperature theory where the ion temperature is not assumed to be equal to the electron temperature, to analyze recent X-ray laser scattering data for Aluminum in the ultra-fast-matter (UFM) regime up to 6…