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19942026
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 7.1k across the 13 of their papers we have counts for

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Showing 2020Show all

2 papers · 1 filter

physics.chem-ph2020★ 16 cited

Solvent reaction coordinate for an S2 reaction

Christian Leitold, Christopher J. Mundy, Marcel D. Baer +2

We study the prototypical SN2 reaction Cl + CHCl CHCl + Cl in water using quantum mechanics / molecular mechanics (QM/MM) computer simulations with transition…

physics.chem-ph2020★ 4.5k cited

CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is…