相关论文: Linear free energy relationships in electrostatic …

This paper introduces the combination of an advanced double-layer model with electrochemical kinetics to explain electrolyte effects on the alkaline hydrogen evolution reaction. It is known from experimental studies that the alkaline…

Correlated systems at both zero and nonzero temperature are treated here from a novel angle using a functional method. This functional method is an extension of the usual effective potential method. Here, however the effective action is…

Long-ranged electrostatic interactions in electrolytes modify their contact angles on charged substrates in a scale and geometry dependent manner. For angles measured at scales smaller than the typical Debye screening length, the wetting…

Using the Pauli-Fierz model of non-relativistic quantum electrodynamics, we calculate the binding energy of an electron in the field of a nucleus of charge $Z$ and in presence of the quantized radiation field. We consider the case of small…

We report on the dielectric and electrocaloric properties of Ba$_{1-y}$Ca$_y$Ti$_{1-x}$Hf$_x$O$_3$ for compositions $0.12<x<0.18$ and $y=0.06$, as well as $x=0.15$ and $0<y<0.15$, synthesized by the conventional solid-state reaction method.…

In a recent paper [S.El Boustani, P.R.Buenzli, and Ph.A.Martin, Phys.Rev. E 73, 036113 (2006) cond-mat/0511537], about quantum charges in equilibrium with radiation, among other things the asymptotic form of the electric-field correlation…

Electrostatic correlations play an important role in physics, chemistry and biology. In plasmas they lead to thermodynamic instability similar to the liquid-gas phase transition of simple molecular fluids. For charged colloidal suspensions…

The effective potential of electron--electron interaction and the two-particle \textquotedblleft density--density\textquotedblright\ correlation function have been calculated for a simple semiinfinite metal making allowance for the…

A theoretical framework is proposed for an energy decomposition scheme along the reaction coordinate, in which the ensemble average of the potential energy weighted with reactive flux intensity is decomposed into energy components at the…

Largely due to its role in nucleation and crystal-growth, the free energy of the crystal-melt interfacial free energy is an object of considerable interest across a number of scientific disciplines, especially in the materials-, colloid-…

We report microscopic calculations of free energies and entropies for intramolecular electron transfer reactions. The calculation algorithm combines the atomistic geometry and charge distribution of a molecular solute obtained from quantum…

Equilibrium quantum statistical methods are used to study the pair correlation function for a magnetized free-electron gas in the presence of a hard wall that is parallel to the field. With the help of a path-integral technique and a Green…

We study a class of non-equilibrium quasi-stationary states for a Markov system interacting with two different thermal baths. We show that the work done under a slow, external change of parameters admits a potential, i.e., the free energy.…

The molecular distributions obtained from canonical Monte Carlo simulations can be used to find an approximate interaction energy. This serves as the basis of a method for estimating the binding free energy for a ligand to a protein which…

We formulate a general theory of the dielectric response of a lattice with a structural transition and a polarization instability due to a soft-optic mode coupled to low energy electronic excitations by the electromagnetic fields. the…

We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…

The interaction between free electrons and nanoscale optical fields has emerged as a unique platform to investigate ultrafast processes in matter and explore fundamental quantum phenomena. In particular, optically modulated electrons are…

The generalized second laws of quantum thermodynamics are usually formulated in terms of R\'enyi divergences and the associated family of generalized free energies. In catalytic thermal transformations, this framework typically certifies…

We carry out umbrella sampling Monte Carlo simulations to evaluate the free energy surface of the ST2 model of water as a function two order parameters, the density and a bond-orientational order parameter. We approximate the long-range…

The variational and diffusion quantum Monte Carlo methods are used to calculate the correlation energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high density. Ground state energies in finite cells are…