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A method is reported for a simple, yet reliable, calculation of electron inelastic mean free paths in condensed phase insulating and conducting materials, from the very low energies of hot electrons up to the high energies characteristic of…
We introduce a general framework to study dipole-dipole energy transfer between an emitter and an absorber in a nanostructured environment. The theory allows us to address F\"orster Resonant Energy Transfer (FRET) between a donor and an…
Electron transfer (ET) at electrochemical interfaces is central to energy conversion and storage, yet its theoretical and computational modeling remain active research areas. This review elucidates key concepts and theories of ET kinetics,…
The crossover from nonadiabatic to adiabatic electron transfer has been theoretically studied under a spin-boson model (dissipative two-state system) description. We present numerically exact data for the thermal transfer rate and the…
In a recent paper we have formulated a theory of non-relativistic quantum electrodynamics in the presence of an inhomogeneous Huttner-Barnett dielectric. Here we generalize the formalism to anisotropic materials and show how it may be…
Micro emulsions (MEs) offer an exceptionally broad spectrum of applications covering sensing, electrosynthesis, supercapacitors and redox-flow batteries. Herein, we develop the theory for a sophisticated electrochemical characterizion of…
We present a state-space-based path integral method to calculate the rate of electron transfer (ET) in multi-state, multi-electron condensed-phase processes. We employ an exact path integral in discrete electronic states and continuous…
Surface scattering of free electrons strongly modifies the electromagnetic response near the interface. Due to the inherent anisotropy of the surface scattering that necessarily reverses the normal the interface component of the electron…
We study the interactions between Fe(II) aqua complexes and surfaces of goethite (alpha-FeOOH) by means of density functional theory calculations including the so-called Hubbard U correction to the exchange-correlation functional. Using a…
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by the second-order perturbation theory. The local structure…
The transient behaviour of organic electrochemical transistors (OECT) is complex due to mixed ionic-electronic properties that play a central role in bioelectronics, sensing and neuromorphic applications. We investigate the impedance…
We present the first correlated-electron theory of metamagnetism in strongly anisotropic antiferromagnets. Quantum-Monte-Carlo techniques are used to calculate the field vs. temperature phase diagram of the infinite-dimensional Hubbard…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
We present a theoretical investigation of the voltage-driven metal insulator transition based on solving coupled Boltzmann and Hartree-Fock equations to determine the insulating gap and the electron distribution in a model system -- a one…
We study the effects of the exchange interaction between an adsorbed magnetic atom with easy-axis magnetic anisotropy and the conduction-band electrons from the substrate. We model the system using an anisotropic Kondo model and we compute…
We investigate the electron transfer from a dissociatively adsorbed H2 molecule to a Au(111) surface using the first-principles methods. A fractional electron transfers from a molecule to a substrate, and potential energy increases during…
We investigate the transient optical response property of an electromagnetically induced transparency (EIT) in a cold Rydberg atomic gas. We show that both the transient behavior and the steady-state EIT spectrum of the system depend…
The scattering matrix approach to phase-coherent transport is generalized to nonlinear ac-transport. In photon-assisted electron transport it is often only the dc-component of the current that is of experimental interest. But ac-currents at…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
In 5d transition metal oxides, novel properties arise from the interplay of electron correlations and spin--orbit interactions. Na4IrO4, where 5d transition-metal Ir atom occupies the center of the square-planar coordination environment, is…