相关论文: Electrophilicity as a Possible Descriptor of the K…

We consider an analytically solvable model of two interacting electrons that allows for the calculation of the exact exchange-correlation kernel of time-dependent density functional theory. This kernel, as well as the corresponding density…

The first-order, in terms of electron-interaction in the perturbation theory, of the proper linear response function $\Pi ({\bf k}, \omega )$ gives rise to the exchange-contribution to the dielectric function $\epsilon ({\bf k} , \omega)$…

The effect of substrate bias and surface gate voltage on the low temperature resistivity of a Si-MOSFET is studied for electron concentrations where the resistivity increases with increasing temperature. This technique offers two degrees of…

We study the ring-opening decomposition of ethylene carbonate in the presence of a single lithium atom and on the surface of lithium metal. Combining accurate electronic structure theory, enhanced sampling, and machine learning, we…

Wetting of liquid droplets on passive surfaces is ubiquitous in our daily lives, and the governing physical laws are well-understood. When surfaces become active, however, the governing laws of wetting remain elusive. Here we propose…

Fluoroethylene carbonate (FEC) shows promise as an electrolyte additive for improving passivating solid-electrolyte interphase (SEI) films on silicon anodes used in lithium ion batteries (LIB). We apply density functional theory (DFT), ab…

In an electronic decay process followed by fragmentation the kinetic energy release and electron spectra can be measured. Classically they are the mirror image of each other, a fact which is often used in practice. Quantum expressions are…

Physical and chemical systems can be characterized by their natural frequency and energy scales. It is hardly an exaggeration that most of what we know about such systems, from the acoustics of a violin to the energy levels of atoms, comes…

Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…

In previous work we developed a new statistical method for calculating the individual activities of ions including the association of ions. Here we study multi-particle electrostatic interactions connected within higher cluster integrals…

The interplay between electrochemical surface charges and bulk ferroelectricity in thin films gives rise to a continuum of coupled ferro-ionic states. These states are exquisitely sensitive to chemical and electric conditions at the…

The coupling between electronic nematic degrees of freedom and acoustic phonons is known to significantly alter the universality class of a nematic quantum critical point (QCP). While non-Fermi-liquid behaviour emerges in the absence of…

We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…

Kinematical relativistic effects are analyzed within the plane-wave impulse approximation for outgoing nucleon polarized responses in coincidence electron scattering. Following recent approaches for non-relativistic reductions of the…

Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…

Using the appropriate fractionalization mechanism, we correctly derive the temperature (T) and interaction dependence of the electron lifetime $\tau_F$ in Luttinger liquids. For strong enough interactions, we report that $(T\tau_F)\propto…

We investigate the possibility that electrically neutral porous spheres electrophorese in electrolyte solutions with asymmetric affinity of ions to spheres on the basis of electrohydrodynamics and the Poisson-Boltzmann and…

We study conformational and electrophoretic properties of polyelectrolytes (PEs) in tetravalent salt solutions under the action of electric fields by means of molecular dynamics simulations. Chain conformations are found to have a sensitive…

The partition of decay energy between the kinetic energy of reaction products and their Q-value of formation is obtained in a statistical derivation appropriate to highly excited nuclei, and is shown to be in a constant ratio. We measure…

Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…