Related papers: Activation entropy of electron transfer reactions
We study the current rectification of particles moving in a pulsating channel under the in uence of an applied force. We have shown the existence of diferent rectification scenarios in which entropic and energetic effects compete. The…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
Classical density-functional theory is the most direct approach to equilibrium structures and free energies of inhomogeneous liquids, but requires the construction of an approximate free-energy functional for each liquid of interest. We…
We introduce a simplified method to model the interatomic interactions of high entropy alloys based on a lookup table of cluster energies. These interactions are employed in replica exchange Monte Carlo simulations with histogram analysis…
Calculations of transition energies between low-lying states of mercury atom are performed in the frame of combined CI/MBPT2 method. Results of all-electron relativistic calculations (using the Dirac-Coulomb Hamiltonian) are compared with…
We examine the impact of the intrinsic molecular reorganization energy on switching in two-state quantum-dot cellular automata (QCA) cells. Switching a bit involves an electron transferring between charge centers within the molecule. This…
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating…
Solutes added to solutions often dramatically impact molecular processes ranging from the suspension or precipitation of colloids to biomolecular associations and protein folding. Here we revisit the origins of the effective attractive…
The electron and photon transport processes in spectroscopy techniques described by the invariant embedding theory is here revisited. We report a convergence method to obtain closed analytical solutions to the 3D integro-differential…
Electron dynamics and energization are one of the key components of magnetic field dissipation in collisionless reconnection. In 2D numerical simulations of magnetic reconnection, the main mechanism that limits the current density and…
In the work the process of the energy transfer in the cell microtubules is simulated. A system of tryptophans connected by Coulomb dipole-dipole interaction is discussed as the energy carriers. The work models the conditions under which the…
We present a plane-wave basis set implementation of charge constrained density functional molecular dynamics (CDFT-MD) for simulation of electron transfer reactions in condensed phase systems. Following earlier work of Wu et al. Phys. Rev.…
Microscopic control over polar molecules with tunable interactions would enable realization of novel quantum phenomena. Using an applied electric field gradient, we demonstrate layer-resolved state preparation and imaging of ultracold…
In this thesis are presented analytical results and numerical simulations concerning resonant processes in a frozen gas. This work was begun with the intent of modeling experiments involving energy transfer due to dipole-dipole interactions…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
The microscopic origin of friction is an important topic in science and technology. To date, noteworthy aspects of it remain unsolved. In an effort to shed some light on the possible mechanisms that could give rise to the macroscopic…
Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and periodic boundary conditions based on molecular centers result in center-dependent…
The effect of solvent on the free energy of reaction intermediates adsorbed on electrocatalyst surfaces can significantly change the thermochemical overpotential, but accurate calculations of this are challenging. Here, we present…
An implementation of an electron temperature-dependent interaction potential for copper in a two-temperature model-molecular dynamics framework is presented. An algorithm for enforcing energy conservation when using such an interaction is…
The Gibbs free energy of transferring a solute at infinite dilution between two solvents quantifies differences in solute-solvent interactions $-$ if the transfer takes place at constant molarity of the solute. Yet, many calculation…