activity
20182026
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 4.8k across the 6 of their papers we have counts for

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Showing 2025Show all

2 papers · 1 filter

physics.chem-ph2025

Ion-modulated structure, proton transfer, and capacitance in the Pt(111)/water electric double layer

Xiaoyu Wang, Junmin Chen, Zezhu Zeng +3

The electric double layer (EDL) governs electrocatalysis, energy conversion, and storage, yet its atomic structure, capacitance, and reactivity remain elusive. Here we introduce a…

physics.comp-ph2025★ 1 cited

The CP2K Program Package Made Simple

Marcella Iannuzzi, Jan Wilhelm, Frederick Stein +24

CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional ma…