Related papers: Energy Level Alignment at Molecule-Metal Interface…
Electrochemical energy systems rely on particulate porous electrodes to store or convert energies. While the three-dimensional porous structures were introduced to maximize the interfacial area for better overall performance of the system,…
Adsorption of organic molecules on well-oriented single crystal coinage metal surfaces fundamentally affects the energy distribution curve of ultra-violet photoelectron spectroscopy spectra. New features not present in the spectrum of the…
Understanding ion adsorption at electrified metal-electrolyte interfaces is essential for accurate modeling of electrochemical systems. Here, we systematically investigate the free energy profiles of Na$^+$, Cl$^-$, and F$^-$ ions at the…
Structurally-defined molecule-based lattices such as covalent organic or metal-organic networks on substrates, have emerged as highly tunable, modular platforms for two-dimensional band structure engineering. The ability to grow…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
This paper introduces a Particle Flow Map Level Set (PFM-LS) method for high-fidelity interface tracking. We store level-set values, gradients, and Hessians on particles concentrated in a narrow band around the interface, advecting them via…
Isoelectronic substitution is an ideal tuning parameter to alter electronic states and correlations in iron-based superconductors. As this substitution takes place outside the conducting Fe planes, the electronic behaviour is less affected…
Single-molecule detection enables direct observation of individual biomolecular events, providing mechanistic insights into biological processes and offering a powerful tool for disease diagnostics. However, the fundamental scale mismatch…
Using first-principles calculations, we show that the magnetic properties of a two-dimensional antiferromagnetic transition-metal surface are modified on the atomic scale by the adsorption of small organic molecules. We consider benzene…
For more than a decade, the unusual distribution of electrons observed in ARPES (angle-resolved photoemission spectroscopy) data within the energy range of ~30meV to ~300meV below the Fermi level, known as the ARPES range, has remained a…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
Metal-halide perovskites are promising materials for future optoelectronic applications. One intriguing property, important for many applications, is the tunability of the band gap via compositional engineering. While experimental reports…
Fluid-Structure Interaction (FSI) can be investigated by means of non-linear Finite Element Models (FEM), suitable to capture large deflections of structural parts interacting with fluids, and Computational Fluid Dynamics (CFD). High…
Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable…
The properties of lithium metal are key parameters in the design of lithium ion and lithium metal batteries. They are difficult to probe experimentally due to the high reactivity and low melting point of lithium as well as the microscopic…
Inserting molecular monolayers within metal / semiconductor interfaces provides one of the most powerful expressions of how minute chemical modifications can affect electronic devices. This topic also has direct importance for technology as…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…
Level density $\rho(E,{\bf Q})$ is derived within the micro-macroscopic approximation (MMA) for a system of strongly interacting Fermi particles with the energy $E$ and additional integrals of motion ${\bf Q}$, in line with several topics…
We develop an energy density matrix that parallels the one-body reduced density matrix (1RDM) for many-body quantum systems. Just as the density matrix gives access to the number density and occupation numbers, the energy density matrix…