相关论文: Interdigitated ring electrodes: Theory and experim…

Improvement of electrochemical technologies is one of the most popular topics in the field of renewable energy. However, this process requires a deep understanding of the electrode electrolyte interface behavior under operando conditions.…

The dynamics of molecular electron excitation and ionisation is studied in real-time for ultra-short IR laser pulses of intensity I>10^{13} W/cm^{2}. The multi-electron molecule is modeled by a system of two active electrons moving in a…

Within the framework of a functional integral formalism incorporating ionic charge and hard-core (HC) interactions on an equal footing, we formulate a unified theory of equilibrium thermodynamics and ion association in charged solutions.…

Multichannel quantum defect theory is applied in the treatment of the dissociative recombination and vibrational excitation processes for the BeD$^+$ ion in the twenty four vibrational levels of its ground electronic state…

We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…

Strong electric fields can accelerate molecular dissociation reactions. The phenomenon known as the Wien effect was previously observed using high-voltage electrolysis cells that produced fields of about 10^7 V m-1, sufficient to accelerate…

Iridium ions near $4f$-$5s$ level crossings are the leading candidates for a new type of atomic clocks with a high projected accuracy and a very high sensitivity to the temporal variation of the fine structure constant $\alpha$. To identify…

We derive analytic formulae for the energy average (including the energy average of the fluctuation contribution) and variance of the intraband decay intensity of a superdeformed band. Our results may be expressed in terms of three…

A key issue in heavy fermion research is how subtle changes in the hybridization between the 4$f$ (5$f$) and conduction electrons can result in fundamentally different ground states. CeRhIn$_5$ stands out as a particularly notable example:…

Utilising previous work by the authors on the spin-coupled rotational cross-sections for electron-CN collisions, data for the associated rate coefficients is presented. Data on rotational, fine-structure and hyperfine-structure transition…

The attosecond, time-resolved X-ray double-quantum-coherence (XDQC) four wave mixing signals of formamide at the nitrogen and oxygen K-edges are simulated using restricted excitation window time-dependent density functional theory…

The nonlinear electrokinetic response of ionic solutions is important in nanofluidics. However, quantitatively understanding the mechanisms is still a challenging problem because of a lack of analytic approaches. Here, a general framework…

In an externally imposed electrolyte (salt) concentration gradient, charged colloids drift at speeds of order one micrometre per second. This phenomenon is known as diffusiophoresis. In systems with multiple salts and 'crossed' salt…

As a possible mechanism of the $\gamma-\alpha$ phase transition in pristine cerium a change of the electronic density from a disordered state with symmetry Fm-3m to an ordered state Pa-3 has been proposed. Here we include on-site and inter-…

A capacitor consisting of the [bmim][NTf$_2$] ionic liquid (IL) confined in between planar graphite electrodes has been investigated by molecular dynamics based on an all-atom, unpolarizable force field. Despite a few peculiarities due to…

An in situ study of stress evolution and mechanical behavior of germanium as a lithium-ion battery electrode material is presented. Thin films of germanium are cycled in a half-cell configuration with lithium metal foil as counter/reference…

A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…

A two-scale model is presented to simulate the dynamic ion transport and adsorption processes in porous electrodes used for capacitive deionization (CDI). At the pore scale, the Stokes equation governing water flow in porous CDI electrodes…

Broad-band dielectric spectroscopy, heat capacity measurements and molecular dynamic simulations are applied to study excitations of interacting electric dipoles spatially arranged in a network with an inter-dipole distance of 5-10 A. The…

In the framework of the quantum-mechanical theory of elementary act of non-adiabatic electrochemical reactions, it is carried out the calculation of the discharge current of ions at the semiconductor--electrolyte solution interface using…