Personal information

density functional theory, first princples simulations, friction, corrosion, adsorption
Italy, United Kingdom

Biography

My background is in computational condensed matter physics. I have extensive experience in developing computational tools by high-level programming to describe the properties of materials and model their functioning in operando conditions. These tools are based on state-of-the-art materials-modelling methods, including ab initio, classical, Green’s function molecular dynamics, generation of machine-learning force fields, and high throughput workflows. My studies focus also on surface and interface phenomena, such as adhesion, friction and corrosion at the atomistic scale. I have also developed a machine-learning-based approach to predict the adsorption and catalytic properties of molecule-surface systems from first-principles databases.

Activities

Employment (4)

Università di Bologna: Bologna, IT

2022-08-05 to present | Junior Assistant Professor (Department of Physics and Astronomy)
Employment
Source: Self-asserted source
Paolo Restuccia

Imperial College London: London, London, GB

2019-02-25 to 2022-04-30 | Research Associate (Department of Chemistry)
Employment
Source: Self-asserted source
Paolo Restuccia

Università degli Studi di Modena e Reggio Emilia: Modena, Emilia-Romagna, IT

2017-02-01 to 2019-02-15 | Research Associate (Dipartimento di Scienze Fisiche, Informatiche e Matematiche)
Employment
Source: Self-asserted source
Paolo Restuccia

Università degli Studi di Modena e Reggio Emilia: Modena, Emilia-Romagna, IT

2014-01-01 to 2016-12-31 | PhD student (Dipartimento di Scienze Fisiche, Informatiche e Matematiche)
Employment
Source: Self-asserted source
Paolo Restuccia

Education and qualifications (2)

Università degli Studi di Modena e Reggio Emilia: Modena, Emilia-Romagna, IT

2010-11-03 to 2013-04-19 | Master Degree in Physics (Dipartimento di Scienze Fisiche, Informatiche e Matematiche)
Education
Source: Self-asserted source
Paolo Restuccia

Università degli Studi di Modena e Reggio Emilia: Modena, Emilia-Romagna, IT

2007-09-24 to 2010-10-29 | Bachelor Degree in Physics (Dipartimento di Scienze Fisiche, Informatiche e Matematiche)
Education
Source: Self-asserted source
Paolo Restuccia

Professional activities (2)

MDPI: Basel, CH

2023-01 to present | Lubricants - Topical Advisory Panel Member
Invited position
Source: Self-asserted source
Paolo Restuccia

MDPI AG: Basel, BS, CH

2020-06 to present | Crystal - Topical Advisory Panel Member
Invited position
Source: Self-asserted source
Paolo Restuccia

Funding (4)

Active Learning for Efficient and Scalable Dataset Creation for Large- Scale Atomistic simulations

2025-01 to 2026-01 | Grant
European High Performance Computing Joint Undertaking (Luxembourg City, LU)
GRANT_NUMBER:

EHPC-AI-2024A04-113

Source: Self-asserted source
Paolo Restuccia

From methane and iron nanoparticles to “Turquoise" H2 and carbon nanotubes: simulating the whole catalytic process inside a reactor

2023-10 to 2025-01 | Grant
European High Performance Computing Joint Undertaking (Luxembourg City, LU)
GRANT_NUMBER:

EHPC-EXT-2023E01-036

Source: Self-asserted source
Paolo Restuccia

High throughput screening of metal-semiconductor tribological properties

Source: Self-asserted source
Paolo Restuccia

Study of layered materials lubricant properties by means of ab initio calculations

2019-02 to 2019-03 | Grant
European Commission (Brussels, BE)
GRANT_NUMBER:

HPC1725XKE

Source: Self-asserted source
Paolo Restuccia

Works (28)

Solid-lubrication performance of Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> - Effect of tribo-chemistry and exfoliation

Materials Today Nano
2024 | Journal article
EID:

2-s2.0-85186477370

Part of ISSN: 25888420
Contributors: Rosenkranz, A.; Wang, B.; Zambrano, D.; Marqués Henríquez, J.; Aguilar-Hurtado, J.Y.; Marquis, E.; Restuccia, P.; Wyatt, B.C.; Righi, M.C.; Anasori, B.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 3)‎

Zinc dialkyldithiophosphates adsorption and dissociation on ferrous substrates: An ab initio study

Applied Surface Science
2024 | Journal article
EID:

2-s2.0-85173561261

Part of ISSN: 01694332
Contributors: Benini, F.; Restuccia, P.; Righi, M.C.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 2)‎

Doping carbon electrodes with sulfur achieves reversible sodium ion storage

JPhys Energy
2023 | Journal article
EID:

2-s2.0-85149702605

Part of ISSN: 25157655
Contributors: de Tomas, C.; Alabidun, S.; Chater, L.; Darby, M.T.; Raffone, F.; Restuccia, P.; Au, H.; Titirici, M.M.; Cucinotta, C.S.; Crespo-Ribadenyra, M.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 2)‎

High-Throughput First-Principles Prediction of Interfacial Adhesion Energies in Metal-on-Metal Contacts

ACS Applied Materials and Interfaces
2023 | Journal article
EID:

2-s2.0-85152200201

Part of ISSN: 19448252 19448244
Contributors: Restuccia, P.; Losi, G.; Chehaimi, O.; Marsili, M.; Righi, M.C.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 2)‎

Interaction of Water and Oxygen Molecules with Phosphorene: An Ab Initio Study

Molecules
2023 | Journal article
EID:

2-s2.0-85156098210

Part of ISSN: 14203049
Contributors: Benini, F.; Bassoli, N.; Restuccia, P.; Ferrario, M.; Righi, M.C.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 3)‎

Modeling phosphorene and MoS <sub>2</sub> interacting with iron: lubricating effects compared to graphene

Journal of Nanostructure in Chemistry
2023 | Journal article
EID:

2-s2.0-85135313357

Part of ISSN: 21938865 20089244
Contributors: Losi, G.; Cutini, M.; Restuccia, P.; Righi, M.C.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier

Xsorb: A software for identifying the most stable adsorption configuration and energy of a molecule on a crystal surface

Computer Physics Communications
2023 | Journal article
EID:

2-s2.0-85163833377

Part of ISSN: 00104655
Contributors: Pedretti, E.; Restuccia, P.; Righi, M.C.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 3)‎

A transferable prediction model of molecular adsorption on metals based on adsorbate and substrate properties

Physical Chemistry Chemical Physics
2022 | Journal article
EID:

2-s2.0-85133607094

Part of ISSN: 14639076
Contributors: Restuccia, P.; Ahmad, E.A.; Harrison, N.M.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 4)‎

Attractive curves: the role of deformations in adhesion and friction on graphene

Nanoscale Advances
2022 | Journal article
EID:

2-s2.0-85139964592

Part of ISSN: 25160230
Contributors: Antonov, P.V.; Restuccia, P.; Righi, M.C.; Frenken, J.W.M.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 2)‎

Corrosion inhibition in acidic environments: key interfacial insights with photoelectron spectroscopy

Faraday Discussions
2022 | Journal article
EID:

2-s2.0-85137127127

Part of ISSN: 13645498 13596640
Contributors: Kousar, K.; Dowhyj, M.; Walczak, M.S.; Ljungdahl, T.; Wetzel, A.; Oskarsson, H.; Walton, A.S.; Restuccia, P.; Harrison, N.; Lindsay, R.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 2)‎

Unraveling the mechanism to form MoS<sub>2</sub> lubricant layers from MoDTC by ab initio simulations

Applied Surface Science
2022 | Journal article
EID:

2-s2.0-85138449633

Part of ISSN: 01694332
Contributors: Peeters, S.; Losi, G.; Restuccia, P.; Righi, M.C.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 2)‎

Corrosion inhibition of carbon steel in hydrochloric acid: Elucidating the performance of an imidazoline-based surfactant

Corrosion Science
2021 | Journal article
EID:

2-s2.0-85098687020

Part of ISSN: 0010938X
Contributors: Kousar, K.; Walczak, M.S.; Ljungdahl, T.; Wetzel, A.; Oskarsson, H.; Restuccia, P.; Ahmad, E.A.; Harrison, N.M.; Lindsay, R.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 2)‎

First-Principles Simulation—Nano-Theory

Crystals
2021-07-23 | Journal article
Part of ISSN: 2073-4352
Source: Self-asserted source
Paolo Restuccia
grade
Preferred source (of 4)‎

Monitoring water and oxygen splitting at graphene edges and folds: Insights into the lubricity of graphitic materials

Carbon
2020 | Journal article
EID:

2-s2.0-85072577299

Contributors: Restuccia, P.; Ferrario, M.; Righi, M.C.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 2)‎

Quantum Mechanics/Molecular Mechanics (QM/MM) applied to tribology: Real-time monitoring of tribochemical reactions of water at graphene edges

Computational Materials Science
2020 | Journal article
EID:

2-s2.0-85076553409

Contributors: Restuccia, P.; Ferrario, M.; Righi, M.C.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 2)‎

Superlubricity in phosphorene identified by means of ab initio calculations

2D Materials
2020 | Journal article
EID:

2-s2.0-85082535123

Part of ISBN:

20531583

Contributors: Losi, G.; Restuccia, P.; Righi, M.C.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 2)‎

Tribochemical Reactions of MoDTC Lubricant Additives with Iron by Quantum Mechanics/Molecular Mechanics Simulations

Journal of Physical Chemistry C
2020 | Journal article
EID:

2-s2.0-85091971368

Part of ISSN: 19327455 19327447
Contributors: Peeters, S.; Restuccia, P.; Loehlé, S.; Thiebaut, B.; Righi, M.C.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 2)‎

Altering the Properties of Graphene on Cu(111) by Intercalation of Potassium Bromide

ACS Nano
2019 | Journal article
EID:

2-s2.0-85064968847

Contributors: Schulzendorf, M.; Hinaut, A.; Kisiel, M.; Jöhr, R.; Pawlak, R.; Restuccia, P.; Meyer, E.; Righi, M.C.; Glatzel, T.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 2)‎

Characterization of Molybdenum Dithiocarbamates by First-Principles Calculations

Journal of Physical Chemistry A
2019 | Journal article
EID:

2-s2.0-85070886394

Contributors: Peeters, S.; Restuccia, P.; Loehlé, S.; Thiebaut, B.; Righi, M.C.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 2)‎

Corrigendum to “Tribochemistry of graphene on iron and its possible role in lubrication of steel” [Carbon 106 (2016) 118–124](S0008622316303797)(10.1016/j.carbon.2016.05.025)

Carbon
2019 | Journal article
EID:

2-s2.0-85054801655

Contributors: Restuccia, P.; Righi, M.C.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier

Ideal adhesive and shear strengths of solid interfaces: A high throughput ab initio approach

Computational Materials Science
2018 | Journal article
EID:

2-s2.0-85051623748

Contributors: Restuccia, P.; Levita, G.; Wolloch, M.; Losi, G.; Fatti, G.; Ferrario, M.; Righi, M.C.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 2)‎

Interfacial Charge Density and Its Connection to Adhesion and Frictional Forces

Physical Review Letters
2018 | Journal article
EID:

2-s2.0-85049895511

Contributors: Wolloch, M.; Levita, G.; Restuccia, P.; Righi, M.C.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 3)‎

Phosphorus adsorption on fe(110): An ab initio comparative study of iron passivation by different adsorbates

Journal of Physical Chemistry C
2018 | Journal article
EID:

2-s2.0-85058510322

Contributors: Fatti, G.; Restuccia, P.; Calandra, C.; Righi, M.C.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 2)‎

Structural Ordering of Molybdenum Disulfide Studied via Reactive Molecular Dynamics Simulations

ACS Applied Materials and Interfaces
2018 | Journal article
EID:

2-s2.0-85043770599

Contributors: Nicolini, P.; Capozza, R.; Restuccia, P.; Polcar, T.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 2)‎

Surface passivation by graphene in the lubrication of iron: A comparison with bronze

Carbon
2017 | Journal article
EID:

2-s2.0-85012050939

Contributors: Marchetto, D.; Restuccia, P.; Ballestrazzi, A.; Righi, M.C.; Rota, A.; Valeri, S.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 3)‎

Graphene and MoS<inf>2</inf> interacting with water: A comparison by ab initio calculations

Carbon
2016 | Journal article
EID:

2-s2.0-84976883182

Contributors: Levita, G.; Restuccia, P.; Righi, M.C.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier

Size-dependent commensurability and its possible role in determining the frictional behavior of adsorbed systems

Physical Chemistry Chemical Physics
2016 | Journal article
EID:

2-s2.0-84992169513

Contributors: Restuccia, P.; Ferrario, M.; Silvestrelli, P.L.; Mistura, G.; Righi, M.C.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier
grade
Preferred source (of 2)‎

Tribochemistry of graphene on iron and its possible role in lubrication of steel

Carbon
2016 | Journal article
EID:

2-s2.0-84968813823

Contributors: Restuccia, P.; Righi, M.C.
Source: Self-asserted source
Paolo Restuccia via Scopus - Elsevier

Peer review (8 reviews for 7 publications/grants)

Review activity for Carbon. (1)
Review activity for Coatings. (1)
Review activity for Journal of physical chemistry. (1)
Review activity for Lubricants. (2)
Review activity for Materials. (1)
Review activity for Symmetry. (1)
Review activity for Tribology letter. (1)