Polarizable continuum models (PCMs) are a widely used family of implicit solvent models based on reaction-field theory and boundary-element discretization of the solute/continuum interface. An often overlooked aspect of these theories is that discretization of the interface typically does not afford a continuous potential energy surface for the solute. In addition, we show that discretization c...

The calculation of vertical electronic transition energies of molecular systems in solution with accurate quantum mechanical methods requires the use of approximate and yet reliable models to describe the effect of the solvent on the electronic structure of the solute. The polarizable continuum model (PCM) of solvation represents a computationally efficient way to describe this effect, especial...

Numerous molecular processes, such as ion permeation through channel proteins, are governed by relatively small changes in energetics. As a result, theoretical investigations of these processes require accurate numerical methods. In the present paper, we evaluate the accuracy of two approaches to simulating boundary-integral equations for continuum models of the electrostatics of solvation. The...

Abstract Conformation analysis of dehydroascorbic acid and its bicyclic form was performed using the density functional theory. For energetically preferred conformations, ionization potentials (IP) bond dissociation enthalpies (BDE) were calculated B3LYP 6-311++G** basis set. The effects aqueous solution estimated solvation model based on (SMD) polarizable continuum (IEF-PCM). obtained results ...

Light-harvesting pigment-protein complexes (PPC) represent the fundamental units through which the photosynthetic organisms absorb sunlight and funnel the energy to the reaction centre for carrying out the primary energy conversion reactions of photosynthesis. Here we apply a multiscale computational strategy to a specific PPC present in the photosystem II of plants and algae (CP29) to investig...

We study the distribution of ions and water within a pore in a polarizable membrane, in the presence of a stiff polyelectrolyte threaded through the pore. In this system, which represents a typical situation during the translocation of DNA, the distribution of both the ions and the water molecules is affected by the induced charges on the surface of the polarizable nanopore. Specifically, the c...

A general formalism for the calculation of cavitation energies in the framework of the scaled particle theory has been implemented in the Polarizable Continuum Model (PCM), contributing to the nonelectrostatic part of the molecular free energy in solution. The solute cavity and the solvent molecules are described as hard spherocylinders, whose radius and length are related to the actual molecul...

Phase-change memory (PCM) is an important class of data storage, yet lowering the programming current of individual devices is known to be a significant challenge. Here we improve the energy-efficiency of PCM by placing a graphene layer at the interface between the phase-change material, Ge2Sb2Te5 (GST), and the bottom electrode (W) heater. Graphene-PCM (G-PCM) devices have ∼40% lower RESET cur...

A combined approach to study reactions in solution in which the solute and a number of solvent molecules are described with a hybrid quantum mechanical/molecular mechanical ~QM/MM! method, and the bulk solvent is represented by a polarizable continuum model ~PCM! has been implemented. In this way, both short-range effects of the first-solvation shell and long-range electrostatics due to the bul...

As a fundamental point of view, the effect of the medium on the electronic structure of related conformers when switching among different types of H-bonds has not received any considerable attention. To investigate this point, conformers of anthranilic acid were adopted as model structures. The solvent effect was examined using the polarizable continuum model (PCM) and six media; gas phase, ben...