10 citations · 25 across the 6 of their papers we have counts for
3 papers · 1 filter
Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study
Christopher Kessler, Robin Schuldt, Sebastian Emmerling +4
Sorption of gases in micro- and mesoporous materials is typically interpreted on the basis of idealized structural models where real structure effects such as defects and disorder…
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…
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…