2 citations · 2 across the 2 of their papers we have counts for
3 papers
physics.chem-ph2021
Predicting Solvation Free Energies in Non-Polar Solvents using Classical Density Functional Theory based on the PC-SAFT equation of state
Johannes Eller, Tanja Matzerath, Thijs van Westen +1
We propose a predictive Density Functional Theory (DFT) for the calculation of solvation free energies. Our approach is based on a Helmholtz free-energy functional that is consiste…
cond-mat.stat-mech2021
Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations
Christopher Kessler, Johannes Eller, Joachim Gross +1
A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for the calculation of adsorption equilibria of pure substances and their mixtures i…
physics.chem-ph2009★ 2 cited
Vapor-liquid equilibria simulation and an equation of state contribution for dipole-quadrupole interactions
Jadran Vrabec, J. Gross
A systematic investigation on vapor-liquid equilibria (VLE) of dipolar and quadrupolar fluids is carried out by molecular simulation to develop a new Helmholtz energy contribution…