10 citations · 25 across the 6 of their papers we have counts for
6 papers
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…
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…
Different ways of looking at the force between two nano crystals
Alexander Lange, Fabian Danecker, Gernot Bauer +2
The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstruct…
Effective potentials between gold nano crystals -- functional dependence on the temperature
G. Bauer, A. Lange, N. Gribova +2
A method is presented that allows to combine the effective potential between two nano crystals, the potential of mean force (PMF), as obtained from all-atomistic Molecular Dynamics…
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…