Related papers: Activation entropy of electron transfer reactions
We propose an analytical model based on diffusion-reaction equation approach for electrochemical electron transfer reaction, where the rate is limited by the electron transfer process. The electron transfer from an ion in solution to the…
Molecular systems containing donor-bridge-acceptor sites or molecular antennas constitute promising candidates for organic photovoltaic device implementation. Photo-induced electron transfer in multi-chromophore molecular systems is defined…
Nucleon transfer reactions in low-energy deuteron-deuteron scattering are described by solving exact four-particle equations in momentum space. The Coulomb interaction between the protons is included using the screening and renormalization…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
The rate of energy transfer in donor-acceptor systems can be manipulated via the common interaction with the confined electromagnetic modes of a micro-cavity. We analyze the competition between the near-field short range dipole-dipole…
Free energy and entropy are examined in detail from the standpoint of classical thermodynamics. The approach is logically based on the fact that thermodynamic work is mediated by thermal energy through the tendency for nonthermal energy to…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
In this review we consider those processes in condensed matter that involve the irreversible flow of energy between electrons and nuclei that follows from a system being taken out of equilibrium. We survey some of the more important…
We introduce a systematic classification method for the analogs of phase transitions in finite systems. This completely general analysis, which is applicable to any physical system and extends towards the thermodynamic limit, is based on…
The physical foundations of the dissipation of energy and the associated heating in weakly collisional plasmas are poorly understood. Here, we compare and contrast several measures that have been used to characterize energy dissipation and…
The expression of the free energy of a liquid in terms of an explicit decomposition of the particle configurations into local coordination clusters is examined. We argue that the major contribution to the entropy associated with structural…
We present an approach to electronic polarization in molecular solids treated as a set of quantum systems interacting classically. Individual molecules are dealt with rigorously as quantum-mechanical systems subject to classical external…
A low pressure discharge sustained in molecular hydrogen with help of the electron cyclotron resonance heating at a frequency of 2.45 GHz is simulated using a fully electromagnetic implicit charge- and energy-conserving…
The cross-sections of proton-induced reactions on 184W at incident proton energy below 200MeV are calculated and analyzed including reaction cross-sections, elastic scattering angular distributions, energy spectra and double differential…
Thermodynamic phase transitions, a central concept in physics and chemistry, are typically controlled by an interplay of enthalpic and entropic contributions. In most cases, the estimation of the enthalpy in simulations is straightforward…
Estimating vibrational entropy is a significant challenge in thermodynamics and statistical mechanics due to its reliance on quantum mechanical properties. This paper introduces a quantum algorithm designed to estimate vibrational entropy…
We discuss a method to calculate with quantum molecular dynamics simulations the rate of energy exchanges between electrons and ions in two-temperature plasmas, liquid metals and hot solids. Promising results from this method were recently…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
The free energy of mixing and the entropy of mixing for Cu$_{x}$Al$_{1-x}$ liquid binary alloys have been systematically investigated by using the electronic theory of metals along with the perturbation approach at a thermodynamic state…
We report the first observation of temperature-controlled reentrant transition in simulations of mixtures of small and big particles interacting via soft repulsive potential in 2D. As temperature increases, the system passes from a fluid…