We present the first ab initio prediction of localized electronic excited states in a periodically infinite condensed phase, a heretofore intractable goal. In particular, we examined local excitations within a CO molecule adsorbed on Pd(111). The calculation allows a configuration interaction treatment of a local region, while its interaction with the extended condensed phase is described via a...

Constructing phase diagram and its subsequent quality lines for lean gas condensate reservoirs is always crucial and challenging topic in reservoir fluid studies. Due to small amounts of liquid drop-outs in lean gas condensates at reservoir conditions, full experimental tracking of phase diagram and its relevant quality lines is almost impossible for lean gas condensates.On the other hand, ...

We report disorder to lamellar transition in a system of spherically symmetric particles where the interparticle potential consists of a short-ranged attraction and a longer-ranged repulsion. The system provides a simplified model for aqueous dispersions of colloidal particles and globular proteins that may exhibit stable/metastable clusters or microscopic phases. By using a non-mean-field dens...

We consider a mean-field dynamical urn model, defined by rules which give the rate at which a ball is drawn from an urn and put in another one, chosen amongst an assembly. At equilibrium, this model possesses a fluid and a condensed phase, separated by a critical line. We present an analytical study of the nonequilibrium properties of the fluctuating number of balls in a given urn, considering ...

The combined time-dependent density functional theory effective fragment potential method (TDDFT/EFP1) is applied to a study of the solvent-induced shift of the lowest singlet π → π* charge-transfer excited state of p-nitroaniline (pNA) from the gas to the condensed phase in water. Molecular dynamics simulations of pNA with 150 EFP1 water molecules are used to model the condensed-phase and gene...