274 citations · 896 across the 33 of their papers we have counts for
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cond-mat.mtrl-sci2019
An Assessment of Approximate Methods for Anharmonic Free Energies
Venkat Kapil, Edgar Engel, Mariana Rossi +1
Quantitative evaluations of the free energy of materials must take into account thermal and zero-point energy fluctuations. While these effects can easily be estimated within a har…
cond-mat.mtrl-sci2019
Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations
Venkat Kapil, Jelle Wieme, Steven Vandenbrande +3
Metal-organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexib…