Blar i forfatter "Gerez Sazo, Gabriel Adolfo"

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    • 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; Peer reviewed, 2023-03-18)
      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 assumption underlying many existing continuum solvation models. We are able to include both surface and volume polarization effects in the quantum/classical coupling, with guaranteed ...

    • Combining the Polarizable Continuum Model with Multiresolution analysis: a cavity-free approach to solvent effects 

      Gerez Sazo, Gabriel Adolfo (Master thesis; Mastergradsoppgave, 2019-06-01)
      Most chemical systems of interest are in solution. In this thesis we worked with a Multiwavelet (MW) basis to implement a Polarizable Continuum Model (PCM) in order to describe the environmental effects of a solvated system. We successfully implemented a SCRF procedure for solving the Generalized Poisson Equation (GPE) for a solvated system using a MW basis. We also present an early implementation ...