相关论文: Semiclassical description of Intermolecular Coulom…
We present an analytical model for intermolecular Coulombic electron capture (ICEC) which includes the internal nuclear dynamics of the molecules involved. In ICEC, an electron attaches to an atom or molecule by transferring excess energy…
Interatomic Coulombic Electron Capture (ICEC) is an environment-mediated process in which a free electron attaches to a species by transferring excess energy to a neighbor. While previous theoretical investigations assumed fixed nuclei,…
We recently predicted that the interatomic Coulombic electron capture (ICEC) process, a long-range electron correlation driven capture process, is achievable in gated double quantum dots (DQDs). In ICEC an incoming electron is captured by…
A decade ago, an electron-attachment process called interatomic Coulombic electron capture has been predicted to be possible through energy transfer to a nearby neighbor. It has been estimated to be competitive with environment-independent…
We report the first observation of intermolecular Coulombic decay (ICD) in liquid water following inner-valence ionization. By combining a monochromatized table-top high-harmonic source with a liquid micro-jet, we recorded electron-electron…
In interatomic Coulombic electron capture, the capture of a free electron at an atomic center is accompanied by the radiationless transfer of the excess energy to a neighboring atom of different species, leading to ionization of the latter.…
The recently developed energy conserving semi-implicit method (ECsim) for PIC simulation is applied to multiple scale problems where the electron-scale physics needs to be only partially retained and the interest is on the macroscopic or…
Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical…
Water scarcity is a dilemma facing much of the global population. Cation intercalation desalination (CID) cells, which use intercalation host compounds (IHCs) in combination with ion-exchange membranes (IEMs), could aid in addressing this…
Anion exchange membranes (AEMs) are promising candidates for replacing proton exchange membranes (PEMs) in electrochemical devices such as fuel cells, electrolyzers, batteries, and osmotic energy extraction systems. However, optimizing the…
Electron capture by {\it isolated} atoms and ions proceeds by photorecombination. In this process a species captures a free electron by emitting a photon which carries away the excess energy. It is shown here that in the presence of an {\it…
The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process…
When a vacancy is created in an inner-valence orbital of a dimer of atoms or molecules, the resulting species can undergo interatomic/intermolecular Coulombic decay (ICD): the hole is filled through a relaxation process that leads to a…
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…
In molecular simulations, machine-learning force fields can achieve ab initio accuracy at a lower cost but remain limited in the explicit modeling of electrons. In this work, we develop an electron-aware machine-learning force field, in…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…
We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
After ionization of an inner-valence electron of molecules, the resulting cation-radicals store substantial internal energy which, if sufficient, can trigger ejection of an additional electron in an Auger decay usually followed by molecule…