88 citations · 215 across the 9 of their papers we have counts for
4 papers · 1 filter
Solvation free-energy pressure corrections in the Three Dimensional Reference Interaction Site Model
Volodymyr Sergiievskyi, Guillaume Jeanmairet, Maximilien Levesque +1
Solvation free energies are efficiently predicted by molecular density functionnal theory (MDFT) if one corrects the overpressure introduced by the usual homogeneous reference flui…
3DRISM Bridge Functional for the Aqueous Solutions of Carbon Nanomaterials
Volodymyr P. Sergiievskyi
In the paper a bridge functional for the closure relation of the three-dimensional reference interaction model (3DRISM) equations is proposed. The effectiveness of the bridge for t…
Universal bridge functional for infinitely diluted solutions: a case study for Lennard-Jones spheres of different diameter
Volodymyr P. Sergiievskyi, Andrey I. Frolov
In the paper we propose an universal bridge functional for the closure of the Ornstein-Zernike (OZ) equation for the case of infinitely diluted solutions of Lennard-Jones shperes o…
Fast calculation of thermodynamic and structural parameters of solutions using the 3DRISM model and the multi-grid method
Volodymyr P. Sergiievskyi
In the paper a new method to solve the tree-dimensional reference interaction site model (3DRISM) integral equations is proposed. The algorithm uses the multi-grid technique which…