88 citations · 215 across the 9 of their papers we have counts for
9 papers
Solvation in atomic liquids: connection between Gaussian field theory and density functional theory
V. Sergiievskyi, M. Levesque, B. Rotenberg +1
For the problem of molecular solvation, formulated as a liquid submitted to the external potential field created by a molecular solute of arbitrary shape dissolved in that solvent,…
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…
Pressure Correction in Classical Density Functional Theory: Hyper Netted Chain and Hard Sphere Bridge Functionals
Volodymyr Sergiievskyi, Guillaume Jeanmairet, Maximilien Levesque +1
Low accuracy of the Solvation Free Energy (SFE) calculation is a known problem of the numerical methods of the Integral Equation Theory of Liquids and the Classical Density Functio…
Classical density functional theory to tackle solvation in molecular liquids
Guillaume Jeanmairet, Maximilien Levesque, Volodymyr Sergiievskyi +1
We present a brief review of the classical density functional theory of atomic and molecular fluids. We focus on the application of the theory to the determination of the solvation…
Molecular Density Functional Theory for water with liquid-gas coexistence and correct pressure
Guillaume Jeanmairet, Maximilien Levesque, Volodymyr Sergiievskyi +1
The solvation of hydrophobic solutes in water is special because liquid and gas are almost at coexistence. In the common hypernetted chain approximation to integral equations, or e…
Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections
Volodymyr P. Sergiievskyi, Guillaume Jeanmairet, Maximilien Levesque +1
Molecular Density Functional Theory (MDFT) offers an efficient implicit- solvent method to estimate molecule solvation free-energies whereas conserving a fully molecular representa…
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…