Related papers: Activation entropy of electron transfer reactions
Two-neutron transfer reactions are studied within the interacting boson model based on the nuclear energy density functional theory. Constrained self-consistent mean-field calculations with the Skyrme energy density functional are performed…
Double-resonant photoexcitation of nitric oxide in a molecular beam creates a dense ensemble of $50f(2)$ Rydberg states, which evolves to form a plasma of free electrons trapped in the potential well of an NO$^+$ spacecharge. The plasma…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
Realistic nucleon-nucleon interaction induce correlations to the nuclear many-body system which lead to a fragmentation of the single-particle strength over a wide range of energies and momenta. We address the question of how this…
We present an approximate method for calculating the electrostatic free energy of concentrated protein solutions. Our method uses a cell model and accounts for both the coulomb energy and the entropic cost of Donnan salt partitioning. The…
A new method in which the energy and mass of elementary particles can be calculated is presented. Gluon gluon interactions within a single elementary particle are considered, and the number of possible interactions per particle is…
We compare the performance of energy-based and entropy-conserving schemes for modeling nonthermal energy components, such as unresolved turbulence and cosmic rays, using idealized fluid dynamics tests and isolated galaxy simulations. While…
A non-empirical exchange functional based on an interpolation between two limits of electron density: slowly varying limit and asymptotic limit, is proposed. In the slowly varying limit, we follow the study by Kleinman in 1984 which…
Active fluids are intrinsically out-of-equilibrium systems due to the internal energy injection of the active constituents. We show here that a transition from a motion-less isotropic state towards a flowing polar one can be possibly driven…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
Full $NVT$ quantum statistics of the H$_3^+$ ion is simulated at low densities using the path integral Monte Carlo approach. For the first time, the molecular total energy, partition function, free energy, entropy and heat capacity are…
Microscopic calculations of the electromagnetic response of medium-mass nuclei are now feasible thanks to the availability of realistic nuclear interactions with accurate saturation and spectroscopic properties, and the development of…
We present an implementation of alchemical free energy simulations at the quantum mechanical level by directly interpolating the electronic Hamiltonian. The method is compatible with any level of electronic structure theory and requires…
The Renyi entropy is a generalization of the usual concept of entropy which depends on a parameter q. In fact, Renyi entropy is closely related to free energy. Suppose we start with a system in thermal equilibrium and then suddenly divide…
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 describe a systematic development of kinetic entropy as a diagnostic in fully kinetic particle-in-cell (PIC) simulations and use it to interpret plasma physics processes in heliospheric, planetary, and astrophysical systems. First, we…
$Aims$: We revisit with new augmented accuracy the theoretical dynamics of basic isotope exchange reactions involved in the $^{12}$C/$^{13}$C, $^{16}$O/$^{18}$O, and $^{14}$N/$^{15}$N balance because these reactions have already been…
A new statistical model for the combined effects of decoherence, energy redistribution and dissipation on electron transport in large quantum systems is introduced. The essential idea is to consider the electron phase information to be lost…
For many chemical processes the accurate description of solvent effects are vitally important. Here, we describe a hybrid ansatz for the explicit quantum mechanical description of solute-solvent and solvent-solvent interactions based on…
This is the continuation of cond-mat/0505084. Elementary formulas are derived for the flow of entropy through a circuit junction in a near-critical quantum circuit, based on the structure of the energy-momentum tensor at the junction. The…