PD Dr. Marcella Iannuzzi

Marcella Iannuzzi has received her Master’s degree in Physics from the University of Milano (I) in 1997. In 2001, she received her Ph.D in Materials Sciences from the same university, under the supervision of Prof. Leo Miglio. In Milano, she studied by means of atomistic simulations the electronic and mechanical properties of silicides, which are common materials for metalization in microelectronics devices. This project was at the interface between advanced simulation techniques and cutting-edge technology, thanks to the close collaboration with industrial partners (STMicroelectronics). Afterwards, she joined the group of Prof. Michele Parrinello as postdoctoral researcher, at the max Planck Institut in Stuttgart (D) first, and later for the ETH Zürich, at the Swiss Center for Scientific Computing (CH). Here, she became part of the developers’ team of CPMD program package. She implemented and applied advanced techniques for electronic structure calculations at the density functional level of theory (DFT) and for the enhanced sampling by molecular dynamics simulations in condensed matter. In this environment, she broadened her knowledge into combining advanced sampling methods and properties evaluation to describe dynamic processes of molecular systems of technological interest. In 2004, she moved to the University of Zürich (CH), as postdoctoral researcher in the group of Prof. Jürg Hutter, to work on the development of methods for large scale DFT calculations, joining the developers’ team of the CP2K program package. In this context, she also contributed with computational tools for the simulation of spectroscopic properties, like core level X-ray spectroscopy and nuclear magnetic resonance. Between 2006 and 2009, she was hired in the group of Core and Fuel Behaviors in the department for Nuclear Energy and Safety, at the Paul Scherrer Institut (CH), to study from the atomistic view point the behavior of nuclear fuel materials under irradiation and in the presence of 2D defects, as grain boundaries. She also contributed as leader of the activities of Work Package “Multiscale modeling exercise on uranium dioxide : transport and thermo-mechanical properties”, as part of the EU-FP7 project F-Bridge. After this experience, she came back to the University of Zürich in the group of Prof. J. Hutter, where in 2012 she became Oberassistant. Here, she is responsible for the research on 2D materials, nanostructures at surfaces, and homogeneous/heterogeneous catalysis.

Funded Research Proposal


SNF research project on “Density functional theory based calculations of large molecules and condensed systems”.


SNF research project on “Density functional theory based calculations of large molecules and condensed systems”.


Work Package “Multiscale modelling exercise on uranium dioxide : transport and thermo-mechanical properties”, as part of the EU-FP7 project F-Bridge


In the framework of CCMX analytical platform, “ Development of computational tools for molecular modeling and X-ray
spectroscopy, with application to the understanding and design of molecular alignment technology in commercial LCDs. ”


SNF research project on “Atomistic simulations of molecules at interfaces”.


CTI research project on “Toward better performing alignment films for the LCD industry: a computationally inspired strategy”.


SNF research project on “Density Embedding Methods for Condensed Phase Systems”.

Granted Computational Resources upon Application

Project Title

node hours year


Atomistic simulation of molecules at interfaces

750,000 2013

CSCS Monte Rosa

Atomistic simulation of molecules at interfaces

750,000 x 3 2014-2017

CSCS Piz Daint

Formation and Properties of 2-nm Voids @h-BN/Rh

330,000 2015

CSCS Piz Daint

Simulation of processes at the aqueous electrolyte-electrode interface

400,000 x 3 2017-2019

CSCS Piz Daint

How Coordination Pocket and Ligand Type Affect the Water Reduction Mechanism of Cobalt-based Catalysts

106 core h. 2016

PRACE Marconi

Ab Initio Nanofluidics: Electronic Structure and Transport

720,000 2017

CSCS Piz Daint

AIMD for nanoscale osmotic energy conversion

1Mio x 3 2019–2021

PRCE Piz Daint

Supervision of junior researcher:

I supervised the work of master students ( Thomas Kedzierski, Corina Keller, Chiara Cignarella, Noah Baumann, Charlotte Mueller) and PhD students (Yun Ding, Samuele Giani, Konstanze Hahn, Dorothea Golze, Ralph Koitz, Yeliz Guerdal, Michela Pauletti, Jinggang Lan, Fabian Belleflamme) at the Chemistry department of the University of Zurich.


I teach regularly for in undergraduate courses at the department of Chemistry of the University of Zurich. In the past few years I have been responsible for the lectures on ”Condensed Matter Electronic Structure Theory”, during the winter semester, and for
the lecture on ”Statistical Mechanics and Molecular Simulations” during the spring semester. I have also organised several schools and tutorials on the development and application of software for atomic scale simulations and electronic structure calculations.

Reviewing activities:

I am on the board of the IOP journal Electronic Structure and acts as reviewer for several other journals, as JCP, JPC, JCTC, ACSCat, NatComm.