Related papers: Computing Solvation Shell Dynamics and Energetics …
A theory of temperature dynamics in many-body systems driven by time-dependent external sources is introduced. The formalism based on the combination of the perturbation theory and the fluctuational-electrodynamics approach in many-body…
The response of polar solvents to ions and polar molecules dictates many fundamental molecular processes. To understand such electrostatically-driven solvation processes, one ideally would probe the dielectric response of a solvent to an…
The impulsive phase of a solar flare is known to generate strong turbulence and to transfer magnetic energy into accelerated electrons. Recognizing the importance of angular diffusion on the dynamics of the accelerated electrons, we extend…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
Stochastic reaction-diffusion processes may be presented in terms of integrable quantum chains and can be used to describe various biological and chemical systems. Exploiting the integrability of the models one finds in some cases good…
We discuss a semi-analytical solution of the transport equation for electrons at a non-relativistic shock in the presence of synchrotron energy losses. We calculate the spectrum of accelerated (test) particles at any point upstream and…
Electron captures on nuclei play an essential role for the dynamics of several astrophysical objects. The capture rate can be derived in perturbation theory where allowed nuclear transitions (Gamow-Teller transitions) dominate, except at…
We introduce a mathematically rigorous analysis of a generalized spin-boson system for the treatment of a donor-acceptor (reactant-product) quantum system coupled to a thermal quantum noise. The donor/acceptor probability dynamics describes…
This study employs the dinuclear system model (DNS-sysu) to investigate drift and fluctuation mechanisms in 136Xe + 209Bi collisions above the Coulomb barrier. The DNS-sysu model demonstrated its effectiveness in providing reasonable…
We study the fluctuation properties of $\Delta T=0$ electromagnetic transition intensities and electromagnetic moments in $A \sim 60$ nuclei within the framework of the interacting shell model, using a realistic effective interaction for…
Marcus theory is the workhorse of theoretical chemistry for predicting the rates of charge and energy transfer. Marcus theory overwhelmingly agrees with experiment -- both in terms of electron transfer and triplet energy transfer -- for the…
The paper presents the algorithm of a code written for computing the cross section for a charge transfer process involving a neutral molecule and a monatomic ion. The entrance and exit potential energy surfaces, driving the collision…
The development of intense high-energy radiation sources and the improvement of techniques for detecting charged fragments have made possible experiments on multiple ionization of a molecule with registration of the momentum and charge of…
Radiative decay processes at cold and ultra cold temperatures for Sulfur atoms colliding with protons are investigated. The MOLPRO quantum chemistry suite of codes was used to obtain accurate potential energies and transition dipole…
Intermolecular hydrogen transfer free radical reactions are common in the combustion process and in a number of organic chemistry reactions. Therefore, evaluating the pressure and temperature-dependent rate constants of them is of great…
Here we investigate some aspects of stochastic acceleration of ultrarelativistic electrons by magnetic turbulence. In particular, we discuss the steady-state energy spectra of particles undergoing momentum diffusion due to resonant…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials. We found multiple solvation…
The description of quantum many-body dynamics is extremely challenging on classical computers, as it can involve many degrees of freedom. On the other hand, the time evolution of quantum states is a natural application for quantum computers…
The thermodynamic properties of nuclei are studied in a mean field model using a Skryme interaction. Properties of two component systems are investigated over the complete range of proton fraction from a system of pure neutrons to a system…