Now showing items 1-2 of 2

    • Exploring the picosecond time domain of the solvation dynamics of coumarin 153 within beta-cyclodextrins 

      RODRIGUEZ, J; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira; Laria, D (2008-07)
      Article
      Restricted access - publisher's policy
      We report molecular dynamics simulation results of equilibrium and dynamical characteristics pertaining to the solvation of the dye coumarin 153 (C153) trapped within hydrophobic cavities of di- and trimethylated ß-cyclodextrins ...
    • Protons in supercritical water: a multistate empirical valence bond study 

      Laria, D; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira (2004-02)
      Article
      Restricted access - publisher's policy
      Molecular dynamics simulations have been performed to analyze microscopic details related to aqueous solvation of excess protons along the supercritical T = 673 K isotherm, spanning a density interval from a typical liquid ...