Curriculum vitae

Full name: Nicola Seriani Address: Strada Costiera 11

Date of birth: 19th March 1977 34151 Trieste
Place of birth: Trieste (Italy) Italy
Nationality: Italian
Phone: +39 040 2240 279 (w) Email: [email protected]

Employment

• 2018- Associate research scientist at the Condensed Matter and Statistical Physics
Section at the Abdus Salam International Centre for Theoretical Physics in Trieste.

• 2011-2018 Long-term visiting scientist at the Condensed Matter and Statistical Physics
Section at the Abdus Salam International Centre for Theoretical Physics in Trieste.

• 2009-2011 Postdoc fellow at the Condensed Matter and Statistical Physics Section
at the Abdus Salam International Centre for Theoretical Physics in Trieste.

• 2006-2009 Employed as scientist at the Computational Materials Physics Group,

University of Vienna (group of J. Hafner and G. Kresse).

• 2002-2006 Employed as scientist at the Institute for Materials Science, Dresden Uni-
versity of Technology (Germany). Quantum modelling of platinum oxides and cat-
alytic processes. In August 2003 and October 2004 guest scientist at TCM, Cavendish
Laboratory, University of Cambridge.

• 2001-2002 Compulsory social service at the old people’s home ITIS in Trieste (Italy).

Education

• 2002-2006 Ph.D. student of materials science at the Dresden University of Technology

(Germany). Ph.D. thesis entitled ”First-principles simulations of the oxidation of
methane and CO on platinum oxide surfaces and thin films” under the supervision
of Prof. W. Pompe. Courses taken: technical thermodynamics, materials science,
biomolecular nanotechnology and metal physics. Final mark: summa cum laude.

• 1996-2001 Physics student at the University of Trieste (Italy). Graduated with full
marks (110/110 cum laude). Thesis entitled: ”Confinement effects for a quantum wire
model” (in Italian), under the supervision of Prof. G. Senatore; small thesis entitled:
”Results of the K2K experiment on neutrino oscillations” (in Italian), under the
supervision of Prof. G. Giannini. Courses taken in the final year of study: solid state
physics, quantum theory of matter, elementary particles physics and field theory.

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 • 1991-1996 High-school ”G. Oberdan”, Trieste (Italy). Full marks (60/60) in the final
examination. Participation in the Physics Olympiads (placed in the first twenty at
national level), Mathematics Olympiads (placed in the first fifty at national level)
and Mathematical Games (placed seventh at national level in my age group).

Computational grants

• ISCRA 2017/2018 Type B (1,000,000 CPU hours), N. Seriani (PI), E. Poli, K. Ulman,
KINCAT - Kinetics of charge transfer during photocatalytic water splitting at the
hematite/water interface from constrained density functional theory simulations

• PRACE Tier-0 2016/2017 (28,000,000 CPU hours), S. Piccinin (PI), N. Seriani, M.

Farnesi Camellone, FESTAWOX - Free energy surface of proton coupled electron
transfers in water oxidation: the case of hematite

• ISCRA 2013/2014 Type B (2,600,000 CPU hours), R. Gebauer (PI), N. Seriani, M.-T.
Nguyen, I. Girotto, Photoinduced water splitting on defective hematite surfaces

• ISCRA 2012/2013 Type B (5,000,000 CPU hours), N. Seriani (PI), R. Gebauer, Y.

Crespo, I. Girotto, First-principles simulations of materials for the photocatalytic
conversion of water and carbon dioxide into hydrocarbons

• ISCRA 2011/2012 Type C (50,000 CPU hours), N. Seriani (PI), C. Pinilla, Y. Crespo,
Catalysts for the production of solar fuels: the case of copper

• ISCRA 2011/2012 Type B (280,000 CPU hours), R. Gebauer (PI), N. Seriani, M.-T.
Nguyen, Hematite for solar energy applications

Publications
BOOK: N. Seriani, Platinum Oxides in Heterogenous Catalysis; Publisher: VDM Verlag
Dr. Mueller e.K. (July 8, 2008); ISBN-10: 3639055268; ISBN-13: 978-3639055269

ARTICLES:
80. Luis A. Alcala-Varilla, Rafael E. Ponnefz-Durango, Nicola Seriani, Eduard Araujo-
Lopez, and Javier A. Montoya, ”A DFT + U Study on the Stability of Small CuN Clusters
(N = 3-6 Atoms): Calculation of Phonon Frequencies”, Condens. Matter 8, 81 (2023)

79. Mesfin Diro Chaka, Chernet Amente Geffe, Alex Rodriguez, Nicola Seriani, Qin Wu,
Yedilfana Setarge Mekonnen, ”A Molecular Graph Attention Networks (MolGAT) Model
to Predict Redox Potential of Organic Materials and the Virtual Screening of Redox-Active
Species”, ACS Omega 8, 24268 (2023)

78. Tamadhur Alaa Hussein, Warood Kream Alaarage, Heider A. Abdulhussein, Nicola
Seriani, Abbas H. Abo Nasria, ”Ga-doped AlN monolayer nano-sheets as promising mate-
rials for environmental sensing applications”, Computational and Theoretical Chemistry

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1223, 114086 (2023)

77. Mohamed El-Kinawy, Fathy Abdel-Wahab, Nicola Seriani, Nabil El-Faramawy,

”DFT study of the role of point and complex defects on luminescence, electronic, and
thermodynamic properties of LiF:Mg”, Materials Research Bulletin 158, 112044 (2023)

76. Samare Rostami, Nicola Seriani, Ralph Gebauer, ”Hematite surfaces: band bend-
ing and local electronic states”, Physical Review Materials 6, 104604 (2022)

75. Nicola Seriani, ”An ab-initio study of clusters as building blocks for crystals: from
Prussian blue analogues to hybrid perovskites”, Physica Status Solidi B 2200045, (2022)

74. Gebremedhn Gebreyesus, Prosper Ngabonziza, Jonah Nagura, Nicola Seriani,

Omololu Akin-Ojo, Richard M. Martin, ”Electronic Structure and Magnetism of the Three-
layered Ruthenate Sr4Ru3O10”, Physical Review B 105, 165119 (2022)

73. Elham Moharramzadeh Goliaei, Nicola Seriani, ”N2O Decomposition on Ti3O6

Deposited on Anatase(101) from the First-Principles Calculations: The Role of Oxygen
Vacancy”, Applied Surface Science 579, 152215 (2022)

72. Paola A. Delcompare-Rodriguez, Nicola Seriani, ”Ultrathin space charge layer in

hematite photoelectrodes: a theoretical investigation”, Journal of Chemical Physics 155,
114701 (2021)

71. Samare Rostami, Nicola Seriani, S. Alireza Ghasemi, Ralph Gebauer, ”Accurate
and flexible neural-network interatomic potential for mixed materials: TixZr1-xO2 from
bulk to clusters and nanoparticles”, Physical Review Materials 5, 063605 (2021)

70. Deobrat Singh, Sanjeev K. Gupta, Nicola Seriani, Igor Lukacevic, Yogesh Sonvane,
P. N. Gajjar, Rajeev Ahuja, ”Mechanism of formaldehyde and formic acid formation on
(101)-TiO2@Cu4 system through CO2 hydrogenation”, Sustainable Energy & Fuels 5, 564
(2021)

69. Jyotirmoy Deb, Nicola Seriani, Utpal Sarkar, ”Ultrahigh carrier mobility of penta-
graphene: A first-principle study”, Physica E: Low-dimensional Systems and Nanostruc-
tures 127, 114507 (2021)

68. Francesco Armillotta, Alex Pividori, Matus Stredansky, N. Seriani, E. Vesselli,

”Dioxygen at biomimetic single metal-atom sites: stabilization or activation? The case of
CoTPyP/Au(111)”, Topics in Catalysis 63, 1585 (2020)

67. Henry Andres Cortes, Maria A. Barral, N. Seriani, Horacio R. Corti, Veronica L.
Vildosola, ”Revealing the Li2O2 nucleation mechanisms on CeO2 catalysts for lithium-

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oxygen batteries”, ChemCatChem 12, 4132 (2020)

66. Nandhakumar Velankanni, N. Seriani, Ralph Gebauer, ”DFT Insights into Electro-
catalytic CO2 Reduction to Methanol on alpha-Fe2O3(0001) Surfaces”, Physical Chemistry
Chemical Physics 22, 10819 (2020)

65. Alam Khorsed, N. Seriani, Prasenjit Sen, ”Catalytic properties of alpha-MnO2 for
Li-air battery cathodes: a density functional investigation”, Physical Chemistry Chemical
Physics 22, 9233 (2020)

64. Catherine Paschal, Alexander Pogrebnoi, Tatiana Pogrebnaya, N. Seriani, ”Methy-

lammonium tin iodide perovskite: structural, electronic and thermodynamic properties by
a DFT study with different exchange-correlation functionals”, SN Applied Sciences 2, 718
(2020)

63. Wala Elsayed, Sahar Abdalla, N. Seriani, ”Quasi-particle and Optical Properties
of Hydrogen Titanate and Its Defective Systems: an Investigation by DFT+U, GW, and
BSE”, Physica Status Solidi B: Basic Solid State Physics 1900054 (2019)

62. Geradius Deogratias, N. Seriani, Tatiana Pogrebnaya, Alexander Pogrebnoi, ”Tun-

ing optoelectronic properties of triphenylamine based dyes through variation of pi-conjugated
units and anchoring groups: A DFT/TD-DFT investigation”, Journal of Molecular Graph-
ics and Modelling 94, 107480 (2019)

61. L. Alcala Varilla, N. Seriani, J. Montoya, ”Molecular adsorption and dissociation

of CO2 on TiO2 anatase (001) activated by oxygen vacancies”, Journal of Molecular Mod-
eling 25, 231 (2019)

60. E. Shomali, I. Abdolhosseini Sarsari, F. Tabatabaei, M. R. Mosaferi, N. Seriani,

”Graphyne as the anode material of magnesium-ion batteries: ab initio study”, Computa-
tional Materials Science 163, 315 (2019)

59. Alam Khorsed, N. Seriani, Prasenjit Sen, ”alpha-MnO2 under pressure: possible
route to delta-MnO2”, Materials Research Express 6, 076108 (2019)

58. M. Corva, F. Mohamed, E. Tomsic, M. Rinaldi, C. Cepek, N. Seriani, M. Peressi,

E. Vesselli, ”Learning from Nature: Charge Transfer and Carbon Dioxide Activation at
Single, Biomimetic Fe Sites in Tetrapyrroles on Graphene”, The Journal of Physical Chem-
istry C 123, 3916 (2019)

57. E. M. Goliaei, N. Seriani, ”Structure and electronic properties of small silver-gold

clusters on titania photocatalysts: an investigation with density functional theory”, The
Journal of Physical Chemistry C 123, 2855 (2019)

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 56. B. Bhattacharya, N. Seriani, U. Sarkar, ”Raman and IR signature of pristine and
BN-doped gamma-graphyne”, Carbon 141, 652 (2018)

55. M. Corva, A. Ferrari, M. Rinaldi, Z. Feng, M. Roiaz, C. Rameshan, G. Rupprechter,

G. Pastore, G. Comelli, N. Seriani, E. Vesselli, ”Vibrational fingerprint of localized spin
excitons in a 2D metalorganic crystal”, Nature Communications 9, 4703 (2018)

54. M. Corva, F. Mohamed, E. Tomsic, Z. Feng, T. Skala, G. Comelli, N. Seriani, M.

Peressi, E. Vesselli, ”Substrate- to laterally-driven self-assembly steered by Cu nanoclus-
ters: the case of FePcs on an ultrathin alumina film”, ACS Nano 12, 10755 (2018)

53. K. Ulman, E. Poli, N. Seriani, S. Piccinin, R. Gebauer, ”Understanding the elec-

trochemical double layer at the hematite/water interface: A first principles molecular dy-
namics study”, Journal of Chemical Physics 150, 041707 (2019)

52. L. Tchibota Poaty, K. Ulman, N. Seriani, B. M’Passi Mabiala, R. Gebauer, ”Char-

acterization of peroxo reaction intermediates in the water oxidation process on hematite
surfaces”, Journal of Molecular Modeling 24, 284 (2018)

51. V. Meng’wa, N. Makau, G. Amolo, S. Scandolo, N. Seriani; ”A Density Functional

Theory Study of Water Photo-oxidation at Copper Oxide Nanostructures on the Anatase
(101) Surface”, The Journal of Physical Chemistry C 122, 16765 (2018)

50. S. A. H. Abass, N. Seriani, ”Structural and electronic properties of Na2 Ti3 O7 and
H2 Ti3 O7 ”, Physica Status Solidi B 1700612 (2018)

49. I. Ahamed, K. Ulman, N. Seriani, R. Gebauer, A. Kashyap, ”Magnetoelectric

epsilon-Fe2 O3 : DFT study of a potential candidate for electrode material in photoelectro-
chemical cells”, Journal of Chemical Physics 148, 214707 (2018)

48. N. Seriani, ”Ab initio simulations of water splitting on hematite”, Journal of

Physics: Condensed Matter 29, 463002 (2017)

47. V. Meng’wa, N. Makau, G. Amolo, S. Scandolo, N. Seriani, ”Ab initio simulations

of copper oxide nanowires and clusers on TiO2 (101) anatase surface”, The Journal of
Physical Chemistry C 121, 20359 (2017)

46. N. Ansari, K. Ulman, M. Farnesi Camellone, N. Seriani, R. Gebauer, S. Piccinin,

”Hole localization in Fe2 O3 from density functional theory and wavefunction-based meth-
ods”, Physical Review Materials 1, 035404 (2017)

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 45. J. Songkhao, R. Banerjee, S. Debnath, S. Narasimhan, N. Wannaprom, P. Vanal-
abhpatana, N. Seriani, R. Gebauer, P. Thamyongkit, ”Structure-property Relationship
of Pi-Extended Boron-dipyrromethene Derivatives towards Optoelectronic Applications”,
Dyes and Pigments 142, 558 (2017)

44. S. S. Ataei, M. R. Mohammadizadeh, N. Seriani, ”Excitonic effects in the optical

properties of hydrogenated anatase TiO2 ”, Physical Review B 95, 155205 (2017)

43. K. Ulman, M.-T. Nguyen, N. Seriani, S. Piccinin, R. Gebauer, ”A unified picture

of water oxidation on bare and gallium-covered hematite from density functional theory”,
ACS Catalysis 7, 1793 (2017)

42. N. Seriani, C. Pinilla, S. Scandolo, ”Titania-silica mixed oxides investigated with

density functional theory and molecular dynamics simulations”, Physica Status Solidi B,
1-7 (2016)

41. B. Bhattacharya, U. Sarkar, N. Seriani, ”Electronic Properties of Homo and Hetero

Bilayer Graphyne: The Idea of a Nanocapacitor”, The Journal of Physical Chemistry C
120, 26579 (2016)

40. C. Pinilla, M. Acuna-Rojas, N. Seriani, S. Scandolo, ”An atomistic model of MgSiO3

perovskite and post-perovskite phases”, Computational Materials Science 126, 351 (2016)

39. E. Araujo-Lopez, L. Alcala Varilla, N. Seriani, J. A. Montoya, ”TiO2 anatase’s bulk

and (001) surface, structural and electronic properties: A DFT study on the importance
of Hubbard and van der Waals contributions”, Surface Science 653, 187 (2016)

38. S. S. Ataei, M. R. Mohammadizadeh, N. Seriani, ”Ab-initio simulation of the effects

of hydrogen concentration on anatase TiO2 ”, The Journal of Physical Chemistry C 120,
8421 (2016)

37. K. Ulman, M.-T. Nguyen, N. Seriani, R. Gebauer, ”Passivation of surface states

of alpha-Fe2 O3 (0001) surface by deposition of Ga2 O3 overlayers : A Density Functional
Theory study”, Journal of Chemical Physics 144, 094701 (2016)

36. U. Sarkar, B. Bhattacharya, N. Seriani, ”First principle study of sodium decorated

graphyne”, Chemical Physics 461, 74 (2015)

35. B. H. Cogollo-Olivo, N. Seriani, J. A. Montoya, ”Unbiased structural search of

small copper clusters within DFT”, Chemical Physics 461, 20 (2015)

34. E. Uzunova, N. Seriani, H. Mikosch, ”CO2 conversion to methanol on Cu(I) oxide

nanolayers and clusters: an electronic structure insight into the reaction mechanisms”,

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Physical Chemistry Chemical Physics 17, 11088 (2015)

33. N. Seriani, C. Pinilla, Y. Crespo, ”Presence of gap states at Cu/TiO2 anatase

surfaces: consequences for the photocatalytic activity”, Journal of Physical Chemistry C
119, 6696 (2015)

32. M.-T. Nguyen, N. Seriani, R. Gebauer, ”Nitrogen electrochemically reduced to am-

monia with hematite: density-functional insights”, Physical Chemistry Chemical Physics
17, 14317 (2015)

31. M.-T. Nguyen, S. Piccinin, N. Seriani, R. Gebauer, ”Photo-oxidation of water on

defective hematite(0001)”, ACS Catalysis 5, 715 (2015)

30. S. Mandal, A. Andreanov, Y. Crespo, N. Seriani, ”Incommensurate, helical spin

ground states on the Hollandite lattice”, Physical Review B 90, 104420 (2014)

29. A. Dianat, N. Seriani, L. Colombi Ciacchi, M. Bobeth, G. Cuniberti, ”DFT study of

reaction processes of methane combustion on PdO(100)”, Chemical Physics 443, 53 (2014)

28. Y. Crespo, N. Seriani, ”Lithium peroxide precursor on the alpha-MnO2 (100) sur-
face”, Journal of Materials Chemistry A 2, 16538 (2014)

27. M.-T. Nguyen, N. Seriani, R. Gebauer, ”Defective alpha-Fe2 O3 (0001): an ab-initio

study”, ChemPhysChem 15, 2930 (2014).

26. M.-T. Nguyen, N. Seriani, S. Piccinin, R. Gebauer, ”Photo-driven oxidation of wa-

ter on alpha-Fe2 O3 surfaces: an ab initio study”, Journal of Chemical Physics 140, 064703
(2014)

25. Y. Crespo, N. Seriani, ”Electronic and magnetic properties of alpha-MnO2 from

ab-initio calculations”, Physical Review B 88, 144428 (2013)

24. Y. Crespo, A. Andreanov, N. Seriani, ”Competing antiferromagnetic and spin-glass

phases in a hollandite structure”, Physical Review B 88, 014202 (2013)

23. A. Dianat, N. Seriani, M. Bobeth, G. Cuniberti, ”Effect of Al-doping on the prop-

erties of Li-Mn-Ni-O cathode materials for Li-ion batteries: an ab initio study”, Journal
of Materials Chemistry A 1, 9273 (2013)

22. M.-T. Nguyen, N. Seriani, R. Gebauer, ”Water adsorption and dissociation on

alpha-Fe2 O3 (0001): PBE+U calculations”, Journal of Chemical Physics 138, 194709 (2013)

21. N. Seriani, ”Sodium promoter inducing a phase change in a palladium catalyst”,

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Journal of Physical Chemistry C 116, 22974 (2012)

20. N. Seriani, C. Pinilla, S. Cereda, A. De Vita, S. Scandolo, ”Titania-silica inter-

faces”, Journal of Physical Chemistry C 116, 11062 (2012)

19. C. Pinilla, A. Irani, N. Seriani, S. Scandolo, ”Ab-initio parametrization of a fully

polarizable and dissociable force field for water”, Journal of Chemical Physics 136, 114511
(2012)

18. N. Seriani, ”A relation between kinetic-energy density and band gap in alkali and
alkaline-earth oxides”, Journal of Physics: Condensed Matter 22, 255502 (2010)

17. K. Rasim, M. Bobeth, W. Pompe, N. Seriani, ”A microkinetic model of ammonia

decomposition on a Pt overlayer on Au(111)”, Journal of Molecular Catalysis A: Chemical
325, 15 (2010)

16. N. Seriani, F. Mittendorfer, G. Kresse, ”Carbon in palladium catalysts: a metastable

carbide”, Journal of Chemical Physics 132, 024711 (2010)

15. A. Dianat, N. Seriani, L. Colombi Ciacchi, W. Pompe, G. Cuniberti, M. Bobeth,

”Dissociative adsorption of methane on surface oxide structures of Pd-Pt alloys”, Journal
of Physical Chemistry C 113, 21097 (2009)

14. N. Seriani, ”Ab-initio thermodynamics of lithium oxides: from bulk phases to

nanoparticles”, Nanotechnology 20, 445703 (2009)

13. R. Westerström, C. J. Weststrate, J. Gustafson, A. Mikkelsen, J. Schnadt, J. N.

Andersen, E. Lundgren, N. Seriani, F. Mittendorfer, G. Kresse, A. Stierle, ”Lack of surface
oxide layers and facile bulk oxide formation on Pd(110) ”, Physical Review B 80, 125431
(2009)

12. N. Seriani, J. Harl, F. Mittendorfer, G. Kresse, ”A first-principles study of bulk

oxide formation on Pd(100)”, Journal of Chemical Physics 131, 054701 (2009); JCP Ed-
itor’s choice 2009

11. M. Kralj, T. Pertram, N. Seriani, C. Becker, A. Krupski, F. Mittendorfer, K. Wan-

delt, ”Pd(110) surface oxide structures investigated by STM and DFT”, Surface Science
602, 3706 (2008)

10. A. Dianat, N. Seriani, M. Bobeth, W. Pompe, L. Colombi Ciacchi, ” DFT study of

the thermodynamic stability of Pd-Pt bulk oxide phases”, Journal of Physical Chemistry
C 112, 13623 (2008)

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 9. R. Westerström, C. J. Weststrate, A. Resta, A. Mikkelsen, J. Schnadt, J. N. Ander-
sen, E. Lundgren, M. Schmid, N. Seriani, J. Harl, F. Mittendorfer, G. Kresse, ”Stressing
Pd atoms: initial oxidation of the Pd(110) surface”, Surface Science 602, 2440 (2008)

8. N. Seriani, F. Mittendorfer, ”Platinum-group and noble metals under oxidizing con-

ditions”, Journal of Physics: Condensed Matter 20, 184023 (2008)

7. A. Dianat, J. Zimmermann, N. Seriani, M. Bobeth, W. Pompe, L. Colombi Ciacchi,

”Ab initio study of element segregation and oxygen adsorption on PtPd and CoCr binary
alloy surfaces”, Surface Science 602, 876 (2008)

6. F. Mittendorfer, N. Seriani, O. Dubay, G. Kresse, ”The morphology of mesoscopic

Rh and Pd nanoparticles under oxidizing conditions”, Physical Review B 76, 233413 (2007)

5. N. Seriani, Z. Jin, W. Pompe, L. Colombi Ciacchi, ”A DFT study of platinum ox-

ides: from infinite crystals to nanoscopic particles”, Physical Review B 76, 155421 (2007);
Selected for the 5th November, 2007 issue of the Virtual Journal of Nanoscale
Science and Technology

4. R. Westerström, J. Gustafson, A. Resta, A. Mikkelsen, J. N. Andersen, E. Lund-

gren, N. Seriani, F. Mittendorfer, M. Schmid, J. Klikovits, P. Varga, M. D. Ackermann, J.
W. M. Frenken, N. Kasper, A. Stierle, ”Oxidation of Pd(553): from ultrahigh vacuum to
atmospheric pressure”, Physical Review B 76, 155410 (2007)

3. J. Klikovits, E. Napetschnig, M. Schmid, N. Seriani, O. Dubay, G. Kresse, P. Varga,

”Surface oxides on Pd(111): STM and density functional calculations”, Physical Review
B 76, 45405 (2007)

2. P. Kostelnı́k, N. Seriani, G. Kresse,

√ A.√Mikkelsen, E. Lundgren, V. Blum, T. Šikola,
P. Varga, M. Schmid ”The Pd(100)-( 5 × 5)R27◦ -O surface structure: a LEED, DFT
and STM study”, Surface Science 601, 1574-1581 (2007)

1. N. Seriani, W. Pompe, L. Colombi Ciacchi, ”Catalytic oxidation activity of Pt3 O4

surfaces and thin films”, Journal of Physical Chemistry B 110, 14860-14869 (2006)

Citations

Hirsch-index (H-index): 27 (from ISI Web of Knowledge)

Talks

• ”Novel hybrid perovskites from ab-initio simulations”, 4th October 2023, at the XXI
Meeting of the Brazilian Materials Research Society (XXI B-MRS Meeting) in Maceio

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 (Brazil) Invited talk

• ”Theory and ab-initio simulations of oxide photocatalysts”, 15th September 2023, at

the Webinar ”New results in nanophysics, bionanoscience, nanophotonics, and solar
energy conversion”, organised by the Horia Hulubei National Institute for R&D in
Physics and Nuclear Engineering, Magurele-Bucharest (Romania)

• ”Ab-initio simulations of materials for energy applications”, 2nd September 2023,

at the 39th Turkish Physical Society International Physics Congress in Bodrum
(Turkey) Invited talk

• ”Computational materials science for functional materials: fundamental science for

development”, 8th June 2023, at the PWF Rwanda - School on Computational Ma-
terials Science (virtual talk at a school in presence)

• ”Catalytic production of solar fuels” (in Italian), 22nd September 2022, at the Scuola
di Introduzione alle Energie Rinnovabili, in Udine (Italy) Invited talk

• ”Clusters in the sun: ab-initio design of cluster-based hybrid perovskites”, 14th Au-
gust 2022, at the Psi-k conference in Lausanne (Switzerland)

• ”Insight into the electrochemical interface at a hematite photoelectrode from theory

and simulations”, 16th August 2022, at the XXX International Materials Research
Congress , hybrid conference in Cancun (Mexico) Invited talk

• ”Theory and ab-initio of oxide photocatalysts simulations”, 22nd February 2022, at

the International Conference on Solid State Physics (ICSSP’21), hybrid conference
in Lahore (Pakistan) Invited talk

• ”Introduction to Density Functional Theory”, 16th February 2022, at the Second

Adriatic Conference on Strongly Correlated Systems (and beyond), on-line

• ”Catalytic production of solar fuels” (in Italian), 17th September 2021, at the Scuola
di Introduzione alle Energie Rinnovabili, in Udine (Italy) Invited talk

• ”Characterisation of photoelectrodes through computer simulations”, 25th August

2021, at the International Conference on Thin films and Nanotechnology - Knowledge,
Leadership and Commercialization (ICTN-KLN, India), on-line Invited talk

• ”Ab-initio simulations of an electrochemical interface”, 4th June 2020, at the African

School for Fundamental Physics, on-line Invited talk

• ”Ab-initio simulations of an electrochemical interface”, 10th February 2020, at the

35th Workshop on Novel Materials and Superconductors, in Schladming (Austria)
Invited talk

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• ”Computational catalysis”, 23rd January 2020, at the African School of Catalysis, in
Kigali (Rwanda) (via Skype) Invited talk

• ”Ab-initio simulations of water oxidation at a hematite surface”, 12th December

2019, at the African Materials Research Society conference, in Arusha (Tanzania)
Invited talk

• ”Catalytic production of solar fuels” (in Italian), 7th September 2019, at the Scuola
di Introduzione alle Energie Rinnovabili, in Udine (Italy) Invited talk

• ”Characterization of photoelectrochemical processes for energy conversion through

computer simulation”, 13th June 2019, at the NanoInnovation2019, in Rome (Italy)
Invited talk

• ”Characterization of photoelectrochemical processes for energy conversion through

computer simulations”, 31st May 2019, at the ICTP Caribbean School on Materials
for Clean Energy, in Cartagena de Indias (Colombia)

• ”Understanding water splitting on hematite through computer simulations”, 17th

October 2018, at the Ethiopian Regional Workshop on Solar Energy and Energy
Storage Technologies: Materials, System Design, and Applications in Addis Ababa
(Ethiopia).

• ”Photoelectrochemistry of water splitting from first principles”, 18th September 2018,

at the International Workshop on Advances in Nanomaterials in Bucharest (Roma-
nia).

• ”Ab-initio simulations of photocatalysts for hydrogen production”, 14th December

2017, at the 9th International Conference of the African Materials Research Society
(AMRS2017) in Gaborone (Botswana).

• ”Multifaceted behaviour of hydrogen in titania”, 4th October 2017, at the FisMat

2017, the Italian National Conference on Condensed Matter Physics, in Trieste
(Italy).

• ”Ab-initio simulations of transition metal oxides for energy conversion and storage”,
12th September 2017, at the XVI Brazil Materials Research Society Meeting in Gra-
mado (Brazil). Invited talk

• ”Splitting water on iron oxide”, 15th January 2017, at the Khartoum Workshop on
Advances in Materials Science (KWAMS’17) in Khartoum (Sudan).

• ”Understanding materials at the atomic scale”, 5th October 2016, Alumnorum Col-
loquium at the Department of Physics of the University of Trieste (Italy).

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• ”Ab-initio simulations of water splitting on hematite”, 30th September 2016, at the
CECAM Workshop ”Interface processes in photochemical water splitting: Theory
meets experiment” in Lausanne (Switzerland). Invited talk

• ”Hematite as a photocatalyst”, 26th July 2016, at the Workshop on Radiation-Matter

Interactions and Catalysis in Cartagena (Colombia). Invited talk

• ”Heterogeneous catalysis on platinum and palladium”, 26th July 2016, at the Work-
shop on Radiation-Matter Interactions and Catalysis in Cartagena (Colombia). In-
vited talk

• ”Ab-initio investigation of hematite photocatalysts for the production of solar fuels”,

22nd July 2016, at the School on Computational Materials Science for Industrial
Applications in Barranquilla (Colombia). Invited talk

• ”Fundamental materials research for applications in heterogeneous catalysis”, 22nd

July 2016, at the School on Computational Materials Science for Industrial Applica-
tions in Barranquilla (Colombia). Invited talk

• ”Designing battery cathode materials by first-principles simulations: the case of alu-

minium doping of the Li-Mn-Ni-O system”, 3rd May 2016, at the ”E-MRS Confer-
ence” in Lille (France).

• ”Ab-initio simulations of water splitting on hematite”, 8th March 2016, at the ”DPG
Conference” in Regensburg (Germany).

• ”Structure of hematite(0001) and water splitting mechanism from ab-initio simula-

tions”, 19th October 2015, at the European Conference on Surface Crystallography
and Dynamics in Trieste (Italy). Invited talk

• ”Ab-initio simulations of water splitting on hematite”, 2nd September 2015, at the

workshop ”Advances in Nanophysics and Nanophotonics” in Bucharest (Romania).

• ”Ab-initio simulations of functional materials for energy applications”, 3rd June 2015,
Physics Colloquium via Skype at the African University of Science and Technology
(AUST) in Abuja (Nigeria).

• ”An introduction to density functional theory”, 26th May 2015, at the ICTP Sum-
mer School ”Modern Trends in Theoretical Condensed Matter Physics: From Low-
Dimensional Nanoscale Systems to Advanced Materials for Photovoltaic” in Khiva
(Uzbekistan).

• ”Fundamental materials research for solar-energy applications”, 25th May 2015, at

the ICTP Summer School ”Modern Trends in Theoretical Condensed Matter Physics:
From Low-Dimensional Nanoscale Systems to Advanced Materials for Photovoltaic”
in Khiva (Uzbekistan).

12
• ”Formation of lithium peroxide in lithium-air batteries: an ab-initio investigation”,
9th February 2015, at the Khartoum Workshop on Advances in Materials Science
(KWAMS’15) in Khartoum (Sudan).
• ”Ab-initio simulations of hematite as a photocatalyst”, 7th February 2015, at the
Khartoum Workshop on Advances in Materials Science (KWAMS’15) in Khartoum
(Sudan).
• ”An ab-initio investigation of the effects of copper on titania photocatalysts”, 25th
September 2014, at the Materials Science and Engineering conference in Darmstadt
(Germany).
• ”Titania as a photocatalyst: the effect of copper”, 1st September 2014, at the Ad-
vanced workshop on solar energy conversion and nanophysics in Bucharest (Roma-
nia).
• ”Basic materials research for renewable-energy applications”, 19th August 2014, at
the ASEAN Conference on Science and Technology 2014 in Bogor (Indonesia). In-
vited keynote talk
• ”First-principles simulations of platinum and palladium catalysts under oxygen-rich
conditions”, 3rd July 2014, at the 14th International Balkan Workshop on Applied
Physics in Constanta (Romania). Invited talk
• ”Quantum-ESPRESSO, a software for the study of extended systems - Application
to the study of materials for solar energy harvesting”, 24th June 2014, at the Institute
of General and Inorganic Chemistry of the Bulgarian Academy of Sciences in Sofia
(Bulgaria).
• ”Ab-initio simulations of copper-modified titania photocatalysts”, 31st March 2014,
at the DPG Conference in Dresden (Germany).
• ”Ab-initio simulations of platinum and palladium catalysts under oxygen-rich condi-
tions”, 7th March 2014, at the University of the North in Barranquilla (Colombia).
Invited talk
• ”Ab-initio simulations of platinum and palladium catalysts under oxygen-rich con-
ditions”, 7th March 2014, at the University of Cartagena in Cartagena (Colombia).
Invited talk
• ”Titania as a photocatalyst: the effect of copper”, 2nd December 2013, at the In-
ternational Conference on Solid State Physics 2013 in Lahore (Pakistan). Invited
talk
• ”Ab-initio simulations of photocatalytic systems”, 5th November 2013, at the Re-
gional Workshop on Materials Science for Solar Energy Conversion in Cape Town
(South Africa).

13
• ”Ab-initio simulations of copper-modified titania photocatalysts”, 23rd September
2013, at the workshop ’New trends in nanophysics and solar energy conversion’ in
Bucharest (Romania).

• ”First-principles simulations of a copper-modified titania photocatalyst”, 9th Septem-

ber 2013, at the EUROMAT 2013 conference in Sevilla (Spain).

• ”Ab-initio simulations of materials for lithium-air batteries”, 23rd July 2013, at the
CECAM Summer School on Atomistic Simulation Techniques at SISSA in Trieste
(Italy).

• ”Ab-initio simulations of platinum-group metal catalysts under oxygen-rich condi-

tions”, 6th July 2013, at the 13th International Balkan Workshop on Applied Physics
in Constanta (Romania). Invited talk

• ”Simulations of materials for lithium-air batteries”, 27th June 2013, at the Third
LinkSCEEM General User Meeting in Alexandria (Egypt). Invited talk

• ”Ab-initio simulations of copper-modified titania photocatalysts”, 22nd March 2013,

at the Second International Advanced Materials Science Networking (AMASING)
Workshop in Da Nang (Vietnam). Invited talk

• ”Computational materials science for energy applications”, 24th January 2013, at the
1st Khartoum Workshop on Advances in Materials Science (KWAMS’13) in Khar-
toum (Sudan).

• ”Simulation of Li-air batteries”, 28th November 2012, at the School on Numerical

Methods for Materials Science Related to Renewable Energy Applications in Trieste
(Italy).

• ”Atomistic simulations of oxides and water: from first principles to classical polar-
izable potentials”, 14th November 2012, at the Atomistic Modelling for Industrial
Product Development workshop in Bremen (Germany).

• ”An ab-initio investigation of the reversible formation of lithium oxides in lithium-

air batteries”, 26th September 2012, at the Materials Science and Engineering (MSE
2012) conference in Darmstadt (Germany).

• ”Investigation of cathode materials for lithium-air batteries by ab-initio computer

simulations”, 21st August 2012, at the International Conference on Materials Science
in Ulaanbaatar (Mongolia).

• ”Ab-initio simulations of cathode materials for lithium-air batteries”, 8th June 2012,
at the Workshop AMASING (Alumni Materials Science Networking) - Applications
of nanotechnology in modern energy concepts in Dresden (Germany). Invited talk

14
• ”Computational materials science for energy applications”, 22nd May 2012, at the
Advanced workshop on solar energy conversion in Bucharest (Romania).
• ”Atomistic simulations of surface oxides and oxide surfaces from first principles”,
16th June 2011, at the Quantitative Micro-Nano 2 (QMN-2) Workshop in Sun Valley
(Idaho, USA). Invited talk
• ”Lithium oxide nanoparticles in lithium-air batteries: an ab-initio study”, 17th March
2011, at the DPG Conference in Dresden (Germany).
• ”Ab-initio parameterisation of inter-atomic force fields for the description of solid-
solid and liquid-solid interfaces ”, 14th March 2011, at the DPG Conference in Dres-
den (Germany).
• ”Silica-modified titania photocatalysts: a computational investigation”, 14th March
2011, at the DPG Conference in Dresden (Germany).
• ”Energy conversion and storage with nanomaterials: atomistic simulations”, 3rd
March 2011, Special Seminar at the ICTP in Trieste (Italy).
• ”Polarizable potentials for classical molecular dynamics”, 11th November 2010, at the
Mini Workshop on Atomistic Modelling of the FP7 project ADGLASS in Bremen
(Germany).
• ”Development of an inter-atomic force field for the water/a-SiO2 and a-SiO2 /TiO2
interfaces”, 10th November 2010, at the Mini Workshop on Atomistic Modelling of
the FP7 project ADGLASS in Bremen (Germany).
• ”Ab-initio investigations of platinum oxides”, 16th March 2010, at TASC-INFM Na-
tional Laboratory in Trieste (Italy).
• ”Carbon in palladium catalysts”, 26th March 2009, at DPG Conference in Dresden
(Germany).
• ”Palladium in selective hydrogenation catalysis”, 3rd November 2008, at IUVSTA
Workshop in Schlaining (Austria).
• ”Simulation of Pd oxide films on Pd(100) by density functional theory and genetic
algorithms”, 30th July 2008 at ECOSS-25 Conference in Liverpool (United Kingdom).
• ”Oxidation of Palladium Surfaces and Nanoparticles”, 28th February 2008 at DPG
Conference, Berlin (Germany).
• ”Oxidation of Transition Metal Surfaces and Nanoparticles”, 13th September 2007 at
EUROMAT conference, Nuremberg (Germany).
• ”Pt and Pd under oxidizing conditions: a first-principles investigation of surfaces and
nanostructures”, 26th February 2007 at IfWW, TU Dresden (Germany).

15
• ”Morphology of transition metal clusters under high oxygen pressure: a first-principles
investigation”, 28th September 2006 at NanO2 Workshop, Kloster Irsee (Germany).

• ”Ab-initio simulations of materials properties”, 27th February 2006 at TUHH, Ham-

burg (Germany).

• ”Ab-initio thermodynamics and adsorption properties of platinum oxides”, 4th Oc-

tober 2005 at ELETTRA Laboratory in Trieste (Italy).

• ”Ab-initio thermodynamics of platinum oxides”, 19th July 2004 at IMWF Stuttgart

(Germany).

Teaching and Mentoring

• Supervisor of one Ph.D. student at the University of Trieste. Paola A. Delcompare-
Rodriguez graduated in 2022 with a thesis entitled ”A theoretical investigation of
ultrathin space charge layers in hematite photoelectrodes” and joined CNR-IOM as
a postdoc.

• Co-supervisor of four Ph.D. students in the framework of the Sandwich Training Ed-
ucation Programme (STEP). Mohamed El-Kinawy (Ain Shams University, Egypt) is
expected to finish his PhD in 2024. Samaneh Ataei (University of Tehran, Iran) grad-
uated in 2017 and joined the University of Modena and Reggio Emilia as postdoc.
Victor Meng’wa (University of Eldoret, Kenya) graduated in 2018 and is now lec-
turer at the Alupe University College, Sara Abass (University of Khartoum, Sudan)
graduated in 2019 and is now lecturer at the University of Khartoum.

• Co-supervisor of two Ph.D. students at EAIFR: Sunday Ogenyi and Wala El-Sayed.

• Supervisor of three Master theses. Two at the University of Trieste: that of Ifeanyi
John Onuorah (2015) and that of Gemechis Dereje Degaga (2013). Ifeanyi John
Onuorah defended a thesis entitled ”Ab-initio simulations of sodium superoxide”
with a final grade of 104/110. He started his PhD studies at the University of Parma
in autumn 2015. Gemechis Dereje Degaga defended a thesis entitled ”Ab-initio study
of electronic structure and structural stability of Cu doped polymorphs of titania”
with a final grade of 100/110. He has started his PhD studies at the Michigan
Technological University (USA) in autumn 2013. One Master thesis at the African
University of Science and Technology, that of Sunday Joseph Ogenyi (2016), with a
thesis entitled ”Optical properties of metal clusters from first principles calculations”.

• Co-supervisor of three Master theses at the University of Trieste: that of Alex Pividori
(2019, with Erik Vesselli), that of Matteo Rinaldi (2017, with Erik Vesselli), that of
Alberto Ferrari (2016, with Erik Vesselli) and that of Sadhana Chalise (2013, with
Sandro Scandolo). Alex Pividori defended a thesis entitled ”Interaction of molecular
oxygen with cobalt tetrapyridylporphyrins: an ab initio investigation”, with a final

16
 grade of 100/110. Matteo Rinaldi defended a thesis entitled ”Adsorption of CO and
CO2 on iron phthalocyanines: an ab initio investigation of structural, electronic, and
vibrational properties” with a final grade of ”110/110 e lode”, and started a PhD
at the Ruhr University Bochum in January 2018. Alberto Ferrari defended a thesis
entitled ”Ab-initio investigation of reactivity, electronic and vibrational properties of
iron phthalocyanines” with a final grade of ”110/110 e lode”, and started a PhD at
the Ruhr University Bochum in autumn 2016. Sadhana Chalise defended a thesis
entitled ”Vibrational properties of TiO2 nanoparticles from atomistic simulations”
with a final grade of 100/110, and started a PhD at the University of Massachusetts
Amherst in autumn 2013.

• Co-supervisor of one Master thesis at EAIFR, Rwanda. Kossi Kety defended his
M.Sc. thesis entitled ”Machine Learning Interatomic Potential for a Transition Metal
Dichalcogenide MoS2 ” in April 2022, co-supervised with Samare Rostami (ICTP).
Kossi Kety started a PhD at the Universite’ Gustave Eiffel in Paris, France, in 2022.

• Supervisor of six ICTP Postgraduate Diploma theses, those of Areeda Ayoub (2023),
Omolara Bakare (2022), Amar Thakuri (2020), Mariano Cornelio Cap Lopez (2020),
Thi Hanh Bui (2015) and of Tran Nguyen Dung (2013). Areeda Ayoub defended
a thesis with the title ”Structure of charged hematite surfaces”, and is expected to
start her PhD studies at the University of Houston in early 2024. Omolara Bakare
defended a thesis with the title ”An analysis of molecular dynamics data on radi-
ation damage in tungsten” and started her PhD studies at VirginiaTech in 2022.
Amar Thakuri defended a review thesis with the title ”Bulk properties of hybrid
perovskite for photovoltaic application”. Amar Thakuri started his PhD studies at
the University of Houston in 2021. Mariano Cornelio Cap Lopez defended a review
thesis with the title ”Atomic scale properties of electrochemical interfaces: A litera-
ture review”. Thi Hanh Bui defended a thesis with the title ”Ab-initio Investigation
of Tetrachloroaluminate Intercalation in a Graphite Cathode” and started her PhD
studies at the University of Hamburg in autumn 2015. Tran Nguyen Dung defended
a thesis with the title ”Ab-initio investigation of structure and electronic properties
of sodium superoxide” and started his PhD studies at SISSA (Italy) in autumn 2013.

• Co-supervisor of ten ICTP Postgraduate Diploma theses: that of Jaurel Kagho Zan-
guim (2023, with Martina Stella), that of Rosine Intungane (2023, with Abishek
Kumar Adak), that of Huma Nawaz (2022, with Samare Rostami), that of Eduard
Araujo Lopez (2018, with E. Poli), that of Erick Odoyo Buko (2015, with A. Has-
sanali), those of Mirriam Chepkoech and of Felana Noeliarinala Andriambelaza (both
2014, with Y. Crespo), that of Elvira Prisca Mbekwe Pafong (2012, with R. Gebauer);
those of Osiris Hermes Ngoma (2012), Eyob Kebede (2011) and Keshav Shrestha
(2010), with S. Scandolo. Jaurel Kagho Zanguim defended a thesis with the title
”Atomic structure and properties of amorphous molybdenum disulfide (MoS2)” and
will start his PhD studies at the University of Padova (Italy) in autumn 2023. Ro-
sine Intungane defended a thesis with the title ”TiO2/water interfaces from Density

17
 Functional Tight Binding simulations”. Huma Nawaz defended a thesis with the ti-
tle ”Amorphous MoS2 from machine learning interatomic potentials simulation” and
started her PhD studies at the University of Houston (USA) in autumn 2022. Eduard
Araujo Lopez defended a thesis with the title ”Dielectric behavior of doped hematite
from first principles” and started his PhD studies at the Karlsruhe Institute of Tech-
nology (Germany) in autumn 2018. Erick Odoyo Buko defended a thesis with the
title ”Understanding the Molecular Origins of Many-Body Effects in Liquid Water
with Density Functional Theory” and started his PhD studies at the University of
Houston (USA) in autumn 2015. Mirriam Chepkoech defended a thesis with the title
”Ab initio thermodynamics of oxygen adsorption and vacancies at the surfaces of
α-MnO2 ”, and started her PhD studies at the University of Witswatersrand (South
Africa) in autumn 2015. Felana Noeliarinala Andriambelaza defended a thesis with
the title ”Spin glass transition on α-MnO2 : a Monte Carlo study”, and started her
PhD studies at the University of Pretoria (South Africa) in autumn 2015. Elvira
Prisca Mbekwe Pafong defended a thesis with the title ”Density-functional and post
density-functional simulations of small iron clusters” and started her PhD studies
at the University of Stuttgart (Germany) in autumn 2012. Osiris Hermes Ngoma
defended a thesis with the title ”Mixed carbonate-silicate crystals at high pressure”
and joined Halliburton SAS Congo in autumn 2012. Eyob Kebede defended a thesis
with the title ”Ab-initio study of metal hydrides at high pressure” and started his
PhD studies at SISSA (Italy) in autumn 2011. Keshav Shrestha defended a thesis
with the title ”Atomistic Simulation of TiO2 Nanostructures” and started his PhD
studies at the University of Houston (USA) in autumn 2010.

• Lecturer on Quantum Mechanics and Density Functional Theory at the First School
on Atomistic Simulations of Biomolecules and Materials Science, 3rd -23rd September
2018 in Arusha (Tanzania).

• Lecturer on Density Functional Theory at the School on Theory and Implementation

of Electronic Structure Methods, 27th -31st August 2018 in Dschang (Cameroon).

• Held the course ”Approximation and interpolation of simple and complex functions”
at the joint ICTP-SISSA Master in High Performance Computing (April 2015, April
2016, April 2017, April 2018, April 2019, April 2020, April 2021, and April 2022).

• Visiting assistant professor at the African University of Science and Technology in

Abuja (Nigeria), in April 2014 and March 2017. Taught the course ”Advanced Quan-
tum Mechanics” to physics Master’s students.

• Held the course ”Selected Topics in Condensed Matter Physics” for the ICTP Post-
graduate Diploma in Condensed Matter Physics (summer semesters 2011-2023; win-
ter semesters 2012/2013-2021/2022).

• Lectures and hands-on sessions about basics of density functional theory during the
Third LinkSCEEM General User Meeting, held at the Bibliotheca Alexandrina in

18
 Alexandria (Egypt), 25th -27th June 2013.

• Lectures and hands-on sessions about basics of density functional theory during the
1st Khartoum Workshop on Advances in Materials Science (KWAMS’13), held at the
University of Khartoum (Sudan), 19th -26th January 2013.

• Hands-on session about basics of density functional theory during the School on
Numerical Methods for Materials Science Related to Renewable Energy Applications,
held at ICTP, Trieste (Italy), 26th -30th November 2012.

• 3 lectures concerning exercises of the couse of statistical mechanics for the Diploma
students at The Abdus Salam ICTP in Trieste (December 2009).

• 2 lectures concerning first-principles simulation techniques within the course ”Com-

puter modelling” for students of materials science in Dresden (academic years 2003/2004
and 2004/2005).

Computing
UNIX, Macintosh, Windows; LaTeX, Office, pico, emacs and vi; FORTRAN programming
language; basics of the Message Passing Interface (MPI) for parallel computing; rasmol,
xmgrace, xfig, and gimp for graphics.

Languages
Italian (mother tongue), excellent German and English

Graduate Record Examination scores (www.gre.org) (2001)

General: Analytical: 770 (better than 97% of participants); Quantitative: 800 (98%);
Linguistic (English): 510 (63%); Physics: 970 (95%)

Memberships and awards

Member of the American Chemical Society (since July 2009).
Italian habilitation for associate professor in theory of condensed matter physics (02/B2)
and in theoretical chemistry (03/A2), from 10th April 2017.
Idoneità CNR (qualification as scientist by the Italian Research Council), June 2009.

Various responsibilities and qualifications

• Chair of the executive committee of the African School on Electronic Structure Meth-
ods and Applications, 2018-to date.

• Co-organizer of the ’7th African School on Electronic Structure Methods and Appli-
cations - ASESMA 2023’, 12th June - 23rd June 2023, in Kigali (Rwanda).

19
• Co-organizer of the ’21st International Workshop on Computational Physics and
Materials Science: Total Energy and Force Methods’, 11th January - 13th January
2023, in hybrid form in Trieste (Italy).

• Co-organizer of the ’Workshop on Electrochemical Energy Storage: Theory, Experi-

ments, and Applications’, 5th May - 26th May 2022, on-line.

• Co-organizer of the ’Ab-initio Many-Body Methods and Simulations with the Yambo
Code’, 4th April - 8th April 2022, in hybrid form in Trieste (Italy).

• Co-organizer of the ’6th African School on Electronic Structure Methods and Appli-
cations (ASESMA-2020)’, 31st May - 11th June 2021, on-line.

• Co-organizer of the ’Workshop on Physics and Chemistry of Solid/Liquid Interfaces

for Energy Conversion and Storage’, 24th May - 28th May 2021, on-line.

• Co-organizer of the ’20th International Workshop on Computational Physics and

Materials Science: Total Energy and Force Methods’, 23rd February - 25th February
2021, on-line.

• Co-organizer of the ’On-line Workshop on Excited Charge Dynamics in Semiconduc-

tors’, 28th September - 30th September 2020.

• Co-organizer of the ’ICTP Caribbean School on Materials for Clean Energy’, 30th
May - 5th June 2019 in Cartagena (Colombia).

• Co-organizer of the ’5th African School on Electronic Structure Methods and Ap-
plications (ASESMA-2018)’, 22nd October - 2nd November 2018 in Addis Ababa
(Ethiopia).

• Co-organizer of the ’Ethiopian Regional Workshop on Solar Energy and Energy Stor-
age Technologies: Materials, System Design, and Applications’, 15th -19th October
2018 in Addis Ababa (Ethiopia).

• Scientific co-director of the International Workshop on Advances in Nanomaterials,

17th -19th September 2018 in Bucharest (Romania).

• Member of the local organizing committee of FisMat 2017, the Italian National Con-
ference on Condensed Matter Physics in Trieste, 1st -5th October 2017.

• Co-organizer of the ’Workshop on Spectroscopy and Dynamics of Photoinduced Elec-

tronic Excitations’ in Trieste (Italy), 8th -12th May 2017.

• Co-organizer of the ’College on Multiscale Computational Modeling of Materials for

Energy Applications’ in Trieste (Italy), 4th -15th July 2016.

20
• Co-organizer of the ’School in Computational Condensed Matter Physics: From
Atomistic Simulations to Universal Model Hamiltonians’ in Trieste (Italy), 7th -25th
September 2015.

• Scientific co-director of the workshop ’Advances in nanophysics and nanophotonics’

in Bucharest (Romania), 31st August-2nd September 2015.

• Co-organizer of the ’Workshop on materials science for energy storage’ in Trieste

(Italy), 11th -15th May 2015.

• Scientific co-director of the ’Khartoum Workshop on Advances in Materials Science

2015, KWAMS15’ in Khartoum (Sudan), 1st -11th February 2015.

• Scientific co-director of the ’Advanced workshop on solar energy conversion and

nanophysics’ in Bucharest (Romania), 1st -3rd September 2014.

• Co-organizer of the ’Workshop on materials challenges in devices for fuel solar pro-
duction and employment’ in Trieste (Italy), 19th -23rd May 2014.

• Co-organizer of the ’Regional Workshop on Materials Science for Solar Energy Con-
version’ in Cape Town (South Africa), 4th -8th November 2013.

• Scientific co-director of the workshop ’New trends in nanophysics and solar energy
conversion’ in Bucharest (Romania), 23rd -25th September 2013.

• Co-organizer of the School on Numerical Methods for Materials Science Related to

Renewable Energy Applications, held at ICTP, Trieste (Italy), 26th -30th November
2012.

• Panelist for the 2012 call for research proposals of the Romanian National Research
Council (CNCS) in the field of materials science.

• Associate Editor of the African Review of Physics (since spring 2016).

• Referee for Physical Review Letters, the Journal of the American Chemical Society,
Energy & Environmental Science, Physical Chemistry Chemical Physics, Langmuir,
The Journal of Physical Chemistry, Physical Review B, Journal of Materials Chem-
istry, Solid State Communications, Surface Science, Applied Surface Science, Physica
B, Philosophical Magazine and Journal of Nanoparticle Research.

• Speaker at the course on energy for journalists organized by the FVG Association of
Journalists (6th June 2022)

• Speaker at the Italian Quantum Weeks (14th April 2022)

• TV guest at Trieste in Diretta on Telequattro (15th March 2022):

https://telequattro.medianordest.it/17722/trieste-in-diretta-15-03-2022-1730/

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• Radio guest at Laser on Radio Rai 1 (12th April 2022):
http://www.sedefvg.rai.it/dl/portali/site/articolo/ContentItem-7270551c-a2e6-40d3-
8f20-e6c93d865a25.html

• Speaker for the Flash Forward project, series of teleseminars on popular science for
high-school students in the region Friuli-Venezia Giulia (10th April 2013 and 26th
May 2014).

• Speaker at the Researchers’ Night, an outreach event for the general public (27th
September 2013).

• Representative of the Postdocs Fellows of the Condensed Matter and Statistical

Physics Section (2010-2011).

• Board member of the cycling club S.C. Cottur (since 2010).

• Participation at an intercultural training seminar at the TU Dresden (13th June

2009).

• Responsible of the Sprachduo-Wien project, language tandem program with 300 par-
ticipants per semester (2006-2012).

• System administrator and webmaster at the Chair of materials science and nanotech-
nology January 2005 - March 2006.

• Organizer of the series of internal seminars of the Chair of materials science and
nanotechnology September 2005 - March 2006.

• Founder of AEGEE-Dresden, the local section of the European Students’ Forum

(October 2003).

• Student representative in the council for the physics degree course in Trieste (aca-
demic year 1999/2000).

• Childrens’ trainer for the cycling club S.C.V. Cottur (1998-2000).

22