Related papers: Ab Initio Free Energy Surfaces for Coupled Ion-Ele…
Based on first-principles calculation, it has been predicted that the magnetic anisotropy energy (MAE) in Co-doped ZnO (Co:ZnO) depends on electron-filling. Results show that the charge neutral Co:ZnO presents a "easy plane" magnetic state.…
We present a model intended for rapid sampling of ground and excited state potential energy surfaces for first-row transition metal active sites. The method is computationally inexpensive and is suited for dynamics simulations where (1)…
We propose an analytical model based on diffusion-reaction equation approach for electrochemical electron transfer reaction, where the rate is limited by the electron transfer process. The electron transfer from an ion in solution to the…
Ab initio formulations of the interlayer exchange coupling (IEC) between two, in general non-collinearly aligned magnetic slabs embedded in a non-magnetic spacer are reviewed whereby both the spacer and the magnetic slabs as well as their…
Utilization of electron transfer methods for description of quantum transport is popular due to simplicity of the formulation and its ability to account for basic physics of electron exchange between system and baths. At the same time,…
Marcus theory is the workhorse of theoretical chemistry for predicting the rates of charge and energy transfer. Marcus theory overwhelmingly agrees with experiment -- both in terms of electron transfer and triplet energy transfer -- for the…
Electron-hole pair creation by an adsorbate incident on a metal surface is described using \textit{ab initio} methods. The approach starts with standard first principles electronic structure theory, and proceeds to combine classical,…
This Letter uses density functional, dynamical mean field, and Landau-theory methods to elucidate the interplay of electronic and structural energetics in the Mott metal-insulator transition. A Landau-theory free energy is presented that…
Strong light-matter coupling within an optical cavity leverages the collective interactions of molecules and confined electromagnetic fields, giving rise to the possibilities of modifying chemical reactivity and molecular properties. While…
Transition absorption of electromagnetic field energy by an electron passing through a boundary between two media with different dielectric permittivities is considered both classically and quantum mechanically. It is shown that transition…
An accurate description of nonadiabatic energy relaxation is crucial for modeling atomistic dynamics at metal surfaces. Interfacial energy transfer due to electron-hole pair excitations coupled to motion of molecular adsorbates is often…
The metal-insulator transition (MIT) remains among the most thoroughly studied phenomena in solid state physics, but the complexity of the phenomena, which usually involves cooperation of many degrees of freedom including orbitals,…
Based on the Ewald-Oseen extinction theorem, the omnidirectional total transmission of waves incident from vacuum into an anisotropic dielectric-magnetic metamaterials is investigated. It is shown that the omnidirectional total transmission…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
We present a novel {\em ab initio} approach for computing intramolecular charge and energy transfer rates based upon a projection operator scheme that parses out specific internal nuclear motions that accompany the electronic transition.…
In this paper we analyse the mechanisms responsible for the bonding of electrons to metal surfaces. We present and validate a method to measure the energy distribution of dense electron ensembles at ambient conditions. We have found sharp…
Here we report an observation of cation-dependent nonadiabaticity in a proton-coupled electron transfer electrode process (PCET) during hydrogen evolution at electrified interfaces of Au(111) single-crystal electrode and electrolytes by…
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…
In the pioneering work by R. A. Marcus, the solvation effect on electron transfer (ET) processes was investigated, giving rise to the celebrated nonadiabatic ET rate formula. In this work, on the basis of the thermodynamic solvation…
In the process of interatomic Coulombic electron capture, an incident free electron is captured at an atomic center $A$ and the transition energy is transferred radiationlessly over a rather large distance to a neighboring atom $B$ of…