Related papers: Linear free energy relationships in electrostatic …
The application of an external, oriented electric field has emerged as an attractive technique for manipulating chemical reactions. Because most applications occur in solution, a theory of electric field catalysis requires treatment of the…
Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…
Electrostatic interactions make a large contribution to solvation free energy in ionic fluids such as electrolytes and colloidal dispersions. The electrostatic contribution to solvation free energy has been ascribed to the self-energy of a…
A study by infrared spectroscopy of the physisorbed region of catalysis demonstrated that the intermediates of catalysis exist on the surface as a two dimensional gas. Data in the Atomic Energy Level tables show that of the thousands of…
We study the temporal response of the electric current in an electrolyte under a sudden switch on or switch off of an external electric field of arbitrary magnitude. We use Stochastic Density Functional Theory including hydrodynamic…
In this work we present a set of virial relations for many electron systems coupled to field modes, described by the Pauli--Fierz Hamiltonian in dipole approximation and using length gauge. Currently, there is growing interest in solutions…
Liquid states theories have emerged as a numerically efficient alternative to costly molecular dynamics simulations of electron transfer reactions in solution. In a recent paper [Chem. Sci., 2019, 10, 2130], we introduced the framework to…
The article presents new model of equilibrium in open chemical systems suggesting a linear dependence of the reaction shift from equilibrium in presence of the external thermodynamic force. Basic equation of this model contains traditional…
We investigate the ground state energy of an electron coupled to a photon field. First, we regard the self-energy of a free electron, which we describe by the Pauli-Fierz Hamiltonian. We show that, in the case of small values of the…
We develop a time-dependent theory to investigate electron dynamics and photoionization processes of diatomic molecules interacting with strong laser fields including electron-electron correlation effects. We combine the recently formulated…
An electric-field-induced phase transition and pattern formation in a binary dielectric fluid layer are studied using a coarse-grained free energy functional. The electrostatic part of the free energy is a nonlinear functional of the…
Current formulations of nonequilibrium thermodynamics of open chemical reaction networks only consider chemostats as free-energy sources sustaining nonequilibrium behaviours. Here, we extend the theory to include incoherent light as a…
We discuss different free energies for materials in static electric and magnetic fields. We explain what the corresponding Hamiltonians are, and describe which choice gives rise to which result for the free energy change, dF, in the…
Nonlinear relativistic ionization phenomena induced by a strong linearly polarized laser field are considered. The starting point is the classical relativistic action for a free electron moving in the electromagnetic field created by a…
Recent years have witnessed major advances in our understanding of nonequilibrium processes. The Jarzynski equality, for example, provides a link between equilibrium free energy differences and finite-time, nonequilibrium dynamics. We…
The Helmholtz free energy of oscillators in thermal equilibrium with electromagnetic radiation is obtained from the Pauli-Hellmann-Feynman theorem and applied to some aspects of Lamb shifts and van der Waals interactions.
Chemical reaction systems operating in nonequilibrium open-system states arise in a great number of contexts, including the study of living organisms, in which chemical reactions, in general, are far from equilibrium. Here we introduce a…
An understanding of the precise nature of a chemical reactivity descriptor is of utmost interest to quantum chemists. In the present investigation an attempt has been made to analyze whether the electrophilicity index is a reliable…
It has been shown that to calculate the parameters of the electrostatic field of the ion crystal lattice it sufficient to take into account ions located at a distance of 1-2 lattice spacings. More distant ions make insignificant…
Aqueous electrolyte solutions under the influence of a temperature gradient can generate thermoelectric fields, which arise from different responses of the positive and negative charges. This is related to the thermo diffusion effect which…