Browsing Kjemisk institutt by Author "Frediani, Luca"

Now showing items 1-2 of 2

  • Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework 
    Gerez Sazo, Gabriel Adolfo; Remigio Eikås, Roberto Di; Jensen, Stig Rune; Bjørgve, Magnar; Frediani, Luca (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    We present a multiwavelet-based implementation of a quantum/classical polarizable continuum model. The solvent model uses a diffuse solute–solvent boundary and a position-dependent permittivity, lifting the sharp-boundary ...
  • Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements 
    Bugeanu, Monica; Di Remigio, Roberto; Mozgawa, Krzysztof; Reine, Simen Sommerfelt; Harbrecht, Helmut; Frediani, Luca (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2015)
    The simplicity of dielectric continuum models has made them a standard tool in almost any Quantum Chemistry (QC) package. Despite being intuitive from a physical point of view, the actual electrostatic problem at the cavity ...