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20012026
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 4.7k across the 13 of their papers we have counts for

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Showing 2021Show all

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physics.chem-ph2021

Connection between water's dynamical and structural properties: insights from ab initio simulations

Cecilia Herrero, Michela Pauletti, Gabriele Tocci +2

Among all fluids, water has always been of special concern for scientists from a broad variety of research fields due to its rich behavior. In particular, some questions remain una…

physics.chem-ph2021★ 44 cited

Osmotic transport at the aqueous graphene and hBN interfaces: scaling laws from a unified, first principles description

Laurent Joly, Robert H. Meißner, Marcella Iannuzzi +1

Osmotic transport in nanoconfined aqueous electrolytes provides new venues for water desalination and "blue energy" harvesting; the osmotic response of nanofluidic systems is contr…