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20202024
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 4.5k across the 3 of their papers we have counts for

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physics.chem-ph2023★ 1 cited

Multi-level Protocol for Mechanistic Reaction Studies Using Semi-local Fitted Potential Energy Surfaces

Tomislav Piskor, Peter Pinski, Thilo Mast +1

In this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled…