Related papers: Equilibrium solvation in quadrupolar solvents
Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and thermodynamic averages of solvated systems that requires…
Continuum solvation models enable efficient first principles calculations of chemical reactions in solution, but require extensive parametrization and fitting for each solvent and class of solute systems. Here, we examine the assumptions of…
The surface tension, the adsorption, and the depletion thickness of polymers close to a single nonadsorbing colloidal sphere are computed by means of Monte Carlo simulations. We consider polymers under good-solvent conditions and in the…
We study electrostatic correlations in structured solvents confined to nanoscale systems. We derive variational equations of Netz-Orland type for a model liquid composed of finite size dipoles. These equations are solved for both dilute…
Based on the thermodynamic perturbation theory (TPT) and the Random phase approximation (RPA), we present a statistical theory of solutions of electrically neutral soft molecules, every of which is modelled as a set of sites that interact…
The Cosserat model generalises an elastic material taking into account the possible microstructure of the elements of the material continuum. In particular, within the Cosserat model the structured material point is rigid and can only…
For binary solvent mixtures composed of ions and two kinds of polar solvents, electric double layer near a charged object is strongly affected by not only the binary solvent composition but also nature of solvents such as volume and dipole…
Many important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usually not practical, calculations often employ continuum…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
We use the nuclear density functional theory to determine nuclear electric quadrupole and magnetic dipole moments in all one-particle and one-hole neighbours of eight doubly magic nuclei. We align angular momenta along the intrinsic…
Polar crystal surfaces play an important role in the functionality of many materials, and have been studied extensively over many decades. In this article, a theoretical framework is presented that extends existing theories by placing the…
We give a theoretical treatment of the interaction of electronic excitations (excitons) in biomolecules and quantum dots with the surrounding polar solvent. Significant quantum decoherence occurs due to the interaction of the electric…
We develop a formalism for calculating the distribution of the axial quadrupole operator in the laboratory frame within the rotationally invariant framework of the configuration-interaction shell model. The calculation is carried out using…
We formulate a theory of nonequilibrium quantum solvation in which parameters of the solvent are explicitly depending on time. We assume in a simplest approach a spherical molecular Onsager cavity with a time-dependent radius. We analyze…
We revisited the electronic structure parameters used to interpret the hyperfine structure of neutral polonium. We used a computational scheme that treats relativistic and high-order electronic correlation effects within the coupled cluster…
Analytically solvable models are benchmarks in studies of phase transitions and pattern-forming bifurcations. Such models are known for phase transitions of the second kind in uniform media, but not for localized states (solitons), as…
We propose a model that, accounting for the intrinsic non-linearity of the electronic system, is able to rationalize steady-state electronic and vibrational spectra of polar chromophores in solution, as well as time-resolved experiments.
The coupled dynamics of the scissors mode and the isovector giant quadrupole resonance is studied in a model with separable quadrupole-quadrupole residual interactions. The method of Wigner function moments is applied to derive the…
We study a minimal model for a relaxor ferroelectric including dipolar interactions, and short-range harmonic and anharmonic forces for the critical modes as in the theory of pure ferroelectrics together with quenched disorder coupled…
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…