Blar i forfatter Artikler, rapporter og annet (kjemi) "Cao, Hui"

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    • PCMSolver: an Open-Source Library for Solvation Modeling 

      Di Remigio, Roberto; Steindal, Arnfinn Hykkerud; Mozgawa, Krzysztof; Weijo, Ville; Cao, Hui; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-11-25)
      PCMSolver is an open‐source library for continuum electrostatic solvation. It can be combined with any quantum chemistry code and requires a minimal interface with the host program, greatly reducing programming effort. As input, PCMSolver needs only the molecular geometry to generate the cavity and the expectation value of the molecular electrostatic potential on the cavity surface. It then returns ...

    • A polarizable continuum model for molecules at spherical diffuse interfaces 

      Di Remigio, Roberto; Mozgawa, Krzysztof; Cao, Hui; Weijo, Ville; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-03-22)
      We present an extension of the Polarizable Continuum Model (PCM) to simulate solvent effects at diffuse interfaces with spherical symmetry, such as nanodroplets and micelles. We derive the form of the Green’s function for a spatially varying dielectric permittivity with spherical symmetry and exploit the integral equation formalism of the PCM for general dielectric environments to recast the solvation ...