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The electromagnetic response of Dirac semimetals in the infrared and terahertz frequency ranges is attracting growing interest for potential applications in optoelectronics and nonlinear optics. The interplay between the free-carrier…
The dynamical mechanism of multinucleon transfer (MNT) reactions has been investigated within the dinuclear system (DNS) model, in which the sequential nucleon transfer is described by solving a set of microscopically derived master…
The recent discovery of ambient-pressure superconductivity in thin-film bilayer nickelates opens new possibilities for investigating electronic structures in this new class of high-transition temperature $T_C$ superconductors. Here, we…
The two-dimensional transition metal carbide/nitride family (MXenes) has garnered significant attention due to their highly customizable surface functional groups. Leveraging modern material science techniques, the customizability of MXenes…
Charge density waves (CDW) are ubiquitous in the complex phase diagram of cuprate superconductors and exhibit both short- and long-range correlations. Using time-resolved resonant X-ray scattering, we investigate the photo-induced dynamics…
Charge transfer between hyperthermal alkali atoms and metallic scattering surfaces is an experimental and theoretical arena for many-body interactions. To model new facets, we use a generalized time-dependent Newns-Anderson Hamiltonian…
The high flexibility of organic molecules offers great potential for designing the optical properties of light-active materials for the next generation of optoelectronic and photonic applications. However, despite successful implementations…
van der Waals (vdW) heterojunctions formed by two-dimensional (2D) materials have attracted tremendous attention due to their excellent electrical/optical properties and device applications. However, current 2D heterojunctions are largely…
We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism,…
Janus MoSSe monolayers were recently synthesised by replacing S by Se on one side of MoS$_2$ (or vice versa for MoSe$_2$). Due to the different electronegativity of S and Se these structures carry a finite out-of-plane dipole moment. As we…
Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…
We review recent advances in the physics of strongly interacting charged systems functioning in water at room temperature. We concentrate on the phenomena which go beyond the framework of mean field theories, whether linear Debye-Huckel or…
All-polymer solar cells gained substantial achievements in recent years, offering numerous unsettled subjects for mechanical researchers. Based on the Su-Schrieffer-Heeger model, we then simulate the ultrafast dynamics of charge-transfer…
Charge transfer is a fundamental process that underlies a multitude of phenomena in chemistry and biology. Recent advances in observing and manipulating charge and heat transport at the nanoscale, and recently developed techniques for…
Phenomena involving electron transfer are ubiquitous in nature, photosynthesis and enzymes or protein activity being prominent examples. Their deep understanding thus represents a mandatory scientific goal. Moreover, controlling the…
Ground state reconstruction by creation of topological defects in junctions of CDWs is a convenient playground for modern efforts of field-effect transformations in strongly correlated materials with spontaneous symmetry breakings. Being…
Direct conversion of carbon dioxide (CO2) to high-energy fuels and high-value chemicals is a fascinating sustainable strategy. For most of the current electrocatalysts for CO2 reduction, however, multi-carbon products are inhibited by large…
A theoretical method for the estimation of cross sections and rates for excitation and charge transfer processes in low-energy hydrogen atom collisions with neutral atoms, based on an asymptotic two-electron model of ionic-covalent…
Metal-to-insulator transitions (MIT) can be driven by a number of different mechanisms, each resulting in a different type of insulator -- Change in chemical potential can induce a transition from a metal to a band insulator; strong…
Photochromic molecular structures constitute a unique platform for constructing molecular switches, sensors and memory devices. One of their most promising applications is as light-switchable electron acceptor or donor units. Here, we…