A theoretical formulation is developed for the activated kinetics when some subset of nuclear modes of the thermal bath is slower than the reaction and ergodicity of the thermal bath is not maintained. Nonergodic free energy profiles along the reaction coordinate are constructed by using restricted canonical ensembles with the phase space available to the system found by solving a self-consiste...

Calculations on the electronic spectra of formamide and N-methylacetamide in solution are presented. Solvents are modeled by macroscopic continua characterized by their dielectric constant and refractive index. The complete-active-space self-consistent-field model implemented within a self-consistent reaction field model is used. Dynamical correlation is accounted for using multiconfigurational...

Continuum solvation models are widely used to accurately estimate solvent effects on energy, structural and spectroscopic properties of complex molecular systems. The polarizable continuum model (PCM) is one of the most versatile among the continuum models because of the variety of properties that can be computed and the diversity of methods that can be used to describe the solute from molecula...

We present different microscopic models for describing electromagnetic properties of condensed phases and the models involve iterative self-consistent procedures for calculating the properties. We report calculations of the frequency-dependent refractive index of pure water. We investigate the importance of the first solvation shell and nonequilibrium solvent configurations, and present a proce...

one of the most important advantages of particle simulation as compared to fluid simulation is the capacity for working with and tracing particles. in particle simulations, the test particle method is usually used to get some idea of the behavior of plasma or other substances. in this method, first, a small number of particles are injected into the frame of static electromagnetic fields. then, ...