10 citations · 25 across the 6 of their papers we have counts for
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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…