Marcella Iannuzzi

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben et al. · The Journal of Chemical Physics · 2020 · 4.1K citations · Full text

Natural Sciences, High-performance Computing, Physics +17

<scp>cp2k:</scp> atomistic simulations of condensed matter systems

Jürg Hutter, Marcella Iannuzzi, Florian Schiffmann et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 2013 · 2.9K citations

Natural Sciences, Chemistry, Physics +17

Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics

Marcella Iannuzzi, Alessandro Laio, Michele Parrinello · Physical Review Letters · 2003 · 816 citations · Full text

Natural Sciences, Chemistry, Physics +17

Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics

Jiabo Le, Marcella Iannuzzi, Ángel Cuesta et al. · Physical Review Letters · 2017 · 276 citations · Full text

Natural Sciences, Chemistry, Physics +17

Dynamics and control of active sites in hierarchically nanostructured cobalt phosphide/chalcogenide-based electrocatalysts for water splitting

Yonggui Zhao, Nanchen Dongfang, Carlos A. Triana et al. · Energy & Environmental Science · 2022 · 216 citations · Full text

Natural Sciences, Chemical Engineering, Materials Science +17