382 citations · 1.7k across the 40 of their papers we have counts for
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Inexpensive modelling of quantum dynamics using path integral generalized Langevin equation thermostats
Venkat Kapil, David M. Wilkins, Jinggang Lan +1
The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Modelling these quantum nuclear effects accurately requires compu…
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…
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…