The gas-phase structure of the conjugate base of p-hydroxybenzoic acid (and related compounds) and the influence of the solvent used in its generation by electrospray ionization have recently been under debate. While the phenoxide structure is known to be lower in energy in the gas phase, the carboxylate structure is favored in aqueous solution, fuelling the controversy. Here we probe the struc...

We study the nuclear liquid-gas phase transition on the basis of a two-component lattice gas model. A Metropolis type of sampling method is used to generate microscopic states in the canonical ensemble. The effective equation of state and fragment mass distributions are evaluated in a wide range of temperatures and densities. A definition of the phase coexistence region appropriate for mesoscop...

to improve drug selectivity toward target cells, one interesting approach for drug delivery is to use polymer nanoparticles. a two-layered oniom becke3- lyp: uff calculation was carried out to study the structural and thermodynamic properties of the interaction between acetamide derivatives and the pca-peg-pca copolymers. the interaction enthalpies and the gibbs free energies between acetamide ...