218 citations · 754 across the 18 of their papers we have counts for
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NMR studies of adsorption and diffusion in porous carbonaceous materials
Alexander C. Forse, Céline Merlet, Clare P. Grey +1
Porous carbonaceous materials have many important industrial applications including energy storage, water purification, and adsorption of volatile organic compounds. Most of their…
Local distortions and dynamics in hydrated Y-doped BaZrO
Amangeldi Torayev, Luke Sperrin, Maria A. Gomez +3
Y-doped BaZrO is a promising proton conductor for intermediate temperature solid oxide fuel cells. In this work, a combination of static DFT calculations and DFT based molecula…
Ionic liquids under confinement: From systematic variations of the ion and pore sizes towards an understanding of structure and dynamics in complex porous carbons
El Hassane Lahrar, Anouar Belhboub, Patrice Simon +1
We use molecular simulations of an ionic liquid in contact with a range of nanoporous carbons to investigate correlations between ion size, pore size, pore topology and properties…
Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons
Dimitrios Kilymis, Albert P. Bartók, Chris J. Pickard +2
Nuclear Magnetic Resonance (NMR) is one of the most powerful experimental techniques to characterize the structure of molecules and confined liquids. Nevertheless, the complexity o…