Dr. Marcella Iannuzzi

• Researcher in Chemistry University of Zurich

Marcella Iannuzzi has received her Master’s degree in Physics from the University of
Milano (I) in 1997 (Italian “Laurea”, final grant 110/110, cum Laude). In 2001, she received
her Ph.D in Materials Science 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
the 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.

In 2018, Marcella Iannuzzi obtained the Habilitation (Venia legendi) from the Faculty of
Science of the University of Zurich with a dissertation on “Hexagonal Boron Nitride and
Graphene Supported on Transition Metals: Density Functional Theory for Large Scale
Simulations”. Since then she is Privatdozentin (research associate and lecturer) and group
leader in “Computational Materials Science” for the Department of Chemistry of the
University of Zurich.