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Date: Wed Sep 13 04:07:33 2023
Subject: 23.09.13 Postdocs, Milano, ITALY
Two post-doc positions are available in the group of 
Prof. Cristiana Di Valentin (nanoQlab - 
at the Department of Materials Science of the University of Milano-Bicocca
in Milano (Italy):  

1)	18-month post-doc position (renewable) 

The position is sponsored by an Innovation grant of the PNRR national 
center of HPC, Big data and Quantum Computing, 
to conduct fundamental research on: 
"Atomistic simulations of adhesion, defectivity and surface chemistry 
of graphene-based coatings" in collaboration with other academic 
institutions (experimental and computational groups) and with private 
industries (Leonardo spa and National Railways). 

The investigation of adhesion properties, electronic structure and 
surface reactivity of graphene/metal interfaces is performed by means 
of state-of-the-art density functional methods and periodic models. 
Both static and molecular dynamics calculations are envisaged. 
The theoretical investigation also includes the spectroscopic 
characterization of the systems (calculation of optical, XPS, 
vibrational, NEXAFS spectra, ) and the simulation of STM images for 
direct comparison with experiments from our collaborators.

The ideal candidate has a strong background in computational physics, 
chemistry, or materials science.
The starting date is expected to be between January and May 2024.

2)	24-month post-doc position (renewable) 

The position is sponsored by a PRIN 2022 PNRR grant to conduct 
fundamental research on: "Hydrogen, electricity, and clean water from 
recycled nickel and urea" (CYCLE-E) in collaboration with the 
experimental laboratory lead by Prof. Laura Calvillo and 
Prof. Stefano Agnoli at University of Padova. 

The final goal of the project is to remove Ni and urea contaminants 
from wastewater and exploit them to generate low-cost H2 and to 
accumulate electric power to be used on demand through novel 
electrochemical devices based on NiO/Ni(OH)2 redox mediator and 

The computational investigation will be performed by means of 
state-of-the-art density functional methods with molecular and 
periodic approaches. At a first stage, XRD and XPS theoretical 
simulations will be used to compare model electrocatalyst structures 
with experimental samples (films, nanoparticles, etc..). The role played 
by extended/point defects, by nanostructuring and by doping will be 
analyzed both in terms of their effect on the materials electronic 
properties and in terms of formation energies. At a second stage, 
electrocatalytic activity of these systems will be inspected through 
a mechanistic study (reaction intermediates, transition states, 
activation barriers, free energy variations) and by evaluating 
electrochemical quantities to be directly compared with experimental 
outcomes (potential determining steps, onset potentials, overpotential).
The ideal candidate has a strong background in computational chemistry, 
materials science or physics.
The starting date is expected to be January 2024.

Our research group (see more at is 
internationally recognized for its work on nanosized and nanostructured 
materials with a strong focus on bidimensional systems and nanoparticles 
as model systems of nanotechnological devices for energy, catalysis, 
sensing and biomedicine. As part of our group, you will have the 
opportunity to collaborate with excellent theoretical and experimental 
If you are interested, please send an updated CV, a list of publications 
and two contact email addresses of academic references to: 

Prof. Cristiana Di Valentin
Department of Materials Science - NANOQLAB
BioNanoMedicine Center - NANOMIB
University of Milano-Bicocca
via R. Cozzi 55, 20125 Milano (IT)
e-mail: cristiana.divalentin(a)
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Modified: Wed Sep 13 08:07:34 2023 GMT
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