Publications - Francesco Buonocore CMAST Website 3.0

Francesco Buonocore
ENEA - TERIN-ICT Division, HPC Lab
F. Buonocore
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Publications


List of publications on peer reviewed journals

42)   Structural, Electronic and Vibrational Properties of B24N24 Nanocapsules: Novel Anodes for Magnesium Batteries. Corona, D.; Buonocore, F.; Bechstedt, F.; Celino, M.; Pulci, O. Nanomaterials 2024, 14, 271. https://doi.org/10.3390/nano14030271

41) The chimera of 2D- and 1D-graphene magnetization by hydrogenation or fluorination: critically revisiting old schemes and proposing new ones by ab initio methods - Albino, A.,  Buonocore, F., Celino, M. and Totti, F.. Nanoscale Advances, (2024) http://dx.doi.org/10.1039/D3NA01008B

40) Structural and electronic characterization of Pb adsorption on clean and Cr or Ni doped Fe(1 0 0) surface: An ab-initio study - Simone Giusepponi, Francesco Buonocore, Barbara Ferrucci, Massimo Celino. Surface Science, Volume 739, 122402 (2024). https://doi.org/10.1016/j.susc.2023.122402

39) BN endofullerenes as anode materials for magnesium-ion batteries: a density functional theory study - Domenico Corona, Francesco Buonocore, Massimo Celino, Olivia Pulci. Materials Today Chemistry, Volume 32, 2023, 101660. https://doi.org/10.1016/j.mtchem.2023.101660.

38) Study of solid molecular deuterium D2 growth under gas pressure - S. Giusepponi, F. Buonocore, M. Celino, M. Lupo Pasini, A. Frattolillo, S. Migliori. Fusion Engineering and Design, 182, 113252 (2022) https://doi.org/10.1016/j.fusengdes.2022.113252

37) Nanocrystalline graphene for ultrasensitive surface-enhanced Raman spectroscopy - G Faggio, R Grillo, N Lisi, F Buonocore, R Chierchia, MJ Kim, GH Lee, ...,  Applied Surface Science 599, 154035 2022

36) Enhancing the electronic properties of VLS-grown silicon nanowires by surface charge transfer - A Shalabny, F Buonocore, M Celino, L Zhang, K Sardashti, M Härth, ... Applied Surface Science 599, 153957 2022 https://doi.org/10.1016/j.apsusc.2022.153957

35) Ab Initio Study of Graphene/hBN Van der Waals Heterostructures: Effect of Electric Field, Twist Angles and pn Doping on the Electronic Properties - S Brozzesi, C Attaccalite, F Buonocore, G Giorgi, M Palummo, O Pulci Nanomaterials 12 (12), 2118 2022 DOI: 10.3390/nano12122118

34) Ab Initio Study of Octane Moiety Adsorption on H-and Cl-Functionalized Silicon Nanowires - B Ferrucci, F Buonocore, S Giusepponi, A Shalabny, MY Bashouti, ... Nanomaterials 12 (9), 1590 2022 DOI: 10.3390/nano12091590

33) Tuning the electronic properties of graphane via hydroxylation: an ab-initio study - F. Buonocore, A. Capasso, M. Celino, N. Lisi, O. Pulci. J. Physical Chemistry C 2021, 125, 29, 16316–16323. DOI:10.1021/acs.jpcc.1c04397. Impact factor (2020): 4.126

32) Semiconductivity Transition in Silicon Nanowires by Hole Transport Layer - A. Shalabny, F. Buonocore, M. Celino, G. Shalev, L. Zhang, W. Wu, P. Li, J. Arbiol, and M. Y. Bashouti, Nano Letters 2020, 20, 11, 8369–8374 https://doi.org/10.1021/acs.nanolett.0c03543. Impact factor (2019): 11.238

31) Interactions between Primary Neurons and Graphene Films with Different Structure and Electrical Conductivity - A. Capasso, J. Rodrigues, M. Moschetta, F. Buonocore, G. Faggio, G. Messina, M. J. Kim, J. Kwon, E. Placidi, F. Benfenati, M. Bramini, G‐H Lee, N. Lisi Advanced Functional Materials (2020) https://doi.org/10.1002/adfm.202005300. Impact factor (2019): 16.836

30) Electronic and optical properties of metal decorated nitrogen-doped vacancy defects in graphene - F. Buonocore, N. Lisi, O. Pulci, J. Phys.: Condens. Matter 31 (2019) 235302. Impact factor: 2.617

29) Fast Access to Remote Objects 2.0 a renewed gateway to ENEAGRID distributed computing resources - A. Mariano, G. D Amato, F. Ambrosino, G. Aprea, F. Buonocore, M. Celino, A. Colavincenzo, M. Fina, A. Funel, S. Giusepponi, G. Guarnieri, F. Palombi, S. Pierattini, G. Ponti, G. Santomauro, G. Bracco, and S. Migliori,  Future Generation Computer Systems vol. 94, pages 920-928 (2019). Impact factor: 3.997

28) Electrochemical synthesis of self-organized TiO2 crystalline nanotubes without annealing - L. Giorgi, T. Dikonimos, R. Giorgi, F. Buonocore, G. Faggio, G. Messina, and N. Lisi,  Nanotechnology, vol. 29, p. 095604 (2018). Impact factor: 3.404

27) An ab initio study of hydroxylated graphane - F. Buonocore, A. Capasso and N. Lisi, Journal of Chemical Physics vol. 147, issue 11,  (2017) Impact factor: 2.965

26) Contamination-free graphene by chemical vapor deposition in quartz furnaces - N. Lisi, T. Dikonimos, F. Buonocore, M. Pittori, R. Mazzaro, R. Rizzoli, S. Marras and A. Capasso, Scientific Reports vol. 7, Article number: 9927 (2017) Impact factor: 4.259

25) Chemical Vapor Deposited Graphene-Based Derivative As High-Performance Hole Transport Material for Organic Photovoltaics - A. Capasso, L. Salamandra, G. Faggio, T. Dikonimos, F. Buonocore, V. Morandi, L. Ortolani, and Nicola Lisi , ACS Appl. Mater. Interfaces 8 (36), pp 23844-23853 (2016).  Impact factor: 7.145

24) Combined effect of double antireflection coating and reversible molecular doping on performance of few-layer graphene/n-silicon Schottky barrier solar cells - L. Lancellotti, E. Bobeico, A. Capasso, E. Lago, P. Delli Veneri, E. Leoni, F. Buonocore, N. Lisi, Solar Energy 127, pp 198-205 (2016).  Impact factor: 3.469

23) Effects of the substrate on graphone magnetism: a density functional theory study - F. Buonocore, A.M. Conte and N. Lisi, Physica E: Low-dimensional Systems and Nanostructures, 78, pp. 65-72 (2016). Impact factor: 2.000

22) Adsorption of Modified Arg, Lys, Asp, and Gln to Dry and Hydrated ZnO Surface: A Density Functional Theory Study - F. Buonocore, C. Arcangeli, F. Gala, G. Zollo and M. Celino, The Journal of Physical Chemistry B 119 (35), pp 11791-11797 (2015). Impact factor: 3.377

21) A Unified Bottom Up Multiscale Strategy to Model Gas Sensors Based on Conductive Polymers - M.S. Byshkin, F. Buonocore, A. Di Matteo and G. Milano, Sensors and Actuators B 211 42 (2015). Impact factor: 3.083

20) Water driven adsorption of amino acids on the (101) anatase TiO2 surface: an ab initio study, L. Agosta, G. Zollo, C. Arcangeli, F. Buonocore, F. Gala and M. Celino, Physical Chemistry Chemical Physics 17, 1556 (2015). Impact factor: 4.198

19) Rapid and highly efficient growth of graphene on copper by chemical vapor deposition of ethanol - N. Lisi, , F. Buonocore, T. Dikonimos, E. Leoni, G. Faggio, G. Messina, V. Morandi, L. Ortolani, A. Capasso, Thin Solid Films 571, 139 (2014). Impact factor: 1.867

18) Cyclododecane as support material for clean and facile transfer of large-area few-layer graphene - A. Capasso, M. De Francesco, E. Leoni, T. Dikonimos, F. Buonocore, L. Lancellotti, E. Bobeico, M. S. Sarto, A. Tamburrano, G. De Bellis and N. Lisi, Applied Physics Letters 105, 113101 (2014). Impact factor: 3.515

17) Interface of graphane with copper: a van der Waals density-functional study - F Buonocore, A Capasso, N Lisi, Materials Research Express 1, 015608 (2014).

16) A united event grand canonical Monte Carlo study of partially doped polyaniline - M.S. Byshkin, A. Correa, F. Buonocore, A. Di Matteo, G. Milano, The Journal of Chemical Physics 139, 244906 (2013). Impact factor: 3.122

15) New insights into oxidation properties and band structure of fluorescein dyes from ab initio calculations - F. Buonocore, A. di Matteo, Theoretical Chemistry Accounts 131, 1130 (2012). Impact factor: 2.143

14) First-Principles investigation of the interaction of gold and palladium with armchair carbon nanotube - F. Buonocore, Molecular Simulation 36, 729 (2010). Impact factor: 1.119

13) Energetic of molecular interface at metal-organic heterojunction: the case of thiophenthiolate chemisorbed on Au(111) - F. Buonocore, A. di Matteo, Theoretical Chemistry Accounts 124, 217 (2009). Impact factor: 2.584

12) Ab initio calculations of electron affinity and ionization potential of carbon nanotubes - F Buonocore, F Trani, D Ninno, A Di Matteo, G Cantele and G Iadonisi, Nanotechnology 19, 25711 (2008). Impact factor: 3.137

11) Doping effects on metallic and semiconductor single-wall carbon nanotubes, F. Buonocore, Philosophical Magazine 87, 1097 (2007). Impact factor: 1.273

10) Organic electrically bistable materials for non-volatile memory applications - A. Pirovano, S. Conoci, R. Sotgiu, S. Petralia, F. Buonocore, Solid State Electronics 49, 1820 (2005). Impact factor: 1.916

9) Analytical tight-binding calculations for optical absorption in single wall carbon nanotubes - F. Buonocore, V. Vinciguerra, S. Coffa, Physica Status Solidi (b) 241, 2599 (2004). Impact factor: 1.782

8) Growth mechanisms in chemical vapour deposition deposited carbon nanotubes - V. Vinciguerra, F. Buonocore, G. Panzera, L. Occhipinti, Nanotechnology 14, 655 (2003). Impact factor: 3.137

7) Polarons in cylindrical quantum wires - F. Buonocore, D. Ninno, G. Iadonisi, V. Ventriglia, Physical Review B 65, 205415 (2002). Impact factor: 3.475

6) Localized states in arbitrarily shaped quantum wire: a variation-perturbation technique - F. Buonocore, D. Ninno, G. Iadonisi, Physica Status Solidi (b) 225, 343 (2001). Impact factor: 1.15

5) Multisubband calculation of plasmonic dispersion in quantum wires - F. Liguori, F. Buonocore, D. Ninno, G. Iadonisi, Philosophical Magazine B 81, 365 (2001). Impact factor: 1.273

4) Impurity and Topological Surface States in Porous Silicon - D.Ninno, F. Buonocore, G. Cantele, G. Iadonisi, Physica Status Solidi (a) 182, 285 (2000)

3) Theoretical calculations of shallow impurity states in deformed quantum wires with an application to porous silicon - F. Buonocore, D. Ninno, G. Iadonisi, Physical Review B 62, 10914 (2000). Impact factor: 3.475

2) A theory for semiconductor nanostructure reactivity to gas environment - D.Ninno, G. Iadonisi, F. Buonocore, G. Cantele, G. Di Francia, Sensors and Actuators B 68 17 (2000). Impact factor: 3.083

1) Carrier localization and photoluminescence in porous silicon - D.Ninno, G. Iadonisi, F. Buonocore, Solid State Communication 112, 521 (1999). Impact factor: 1.934

Other Publications

35) Toward Stable Magnetic Graphene Hydrogenated Derivatives - A Albino, F Buonocore, M Celino, F Totti High Performance Computing on CRESCO Infrastructure: research activities and results 2021. December 2022. ISBN: 978-88-8286-440-8

34) Ab-initio calculations of complex systems: application to batteries and to electronic dynamics - D Corona, M Marsili, P Gori, F Buonocore and O Pulci High Performance Computing on CRESCO Infrastructure: research activities and results 2021. December 2022. ISBN: 978-88-8286-440-8

33) Benchmark of PWscf Code on Cresco 6 for the Study of Silicon Based Materials Heterointerface -  S Giusepponi, F Buonocore, M Celino, S Achilles, E Di Napoli, I Aguilera, A Pecchia High Performance Computing on CRESCO Infrastructure: research activities and results 2021. December 2022. ISBN: 978-88-8286-440-8

32) Ab Initio Study of an Octane Moiety Adsorbed on H- and Cl- Functionalized Silicon Nanowires - B Ferrucci, F Buonocore, S Giusepponi, M Celino High Performance Computing on CRESCO Infrastructure: research activities and results 2021. December 2022. ISBN: 978-88-8286-440-8

31) Machine learning techniques for data analysis in materials science - C Ronchetti, M Puccini, S Ferlito, S Giusepponi, F Palombi, F Buonocore, ... 2022 AEIT International Annual Conference (AEIT), 1-6 2022

30) Non-equilibrium green functions approach to study transport through A-SI: H/C-SI interfaces - A Pecchia, F Buonocore, M Celino, S Giusepponi, E Di Napoli, S Achilles, ... 2021 Winter Simulation Conference (WSC), 1-10 2021

29) AB INITIO STUDY OF THE ELECTRONIC PROPERTIES OF H-AND CL-FUNCTIONALIZED SILICON NANOWIRES - B Ferrucci, F Buonocore, S Giusepponi, M Celino High Performance Computing on CRESCO Infrastructure: research activities and results 2020. December 2021. ISBN: 978-88-8286-429-3

28) ENEA HPC CRESCO IN THE TIME OF COVID-19 AND NEW SUPERCOMPUTING FRONTIERS - F Iannone, D Alderuccio, F Ambrosino, G Baldassarre, T Bastianelli, ... High Performance Computing on CRESCO Infrastructure: research activities and results 2020. December 2021. ISBN: 978-88-8286-429-3

27) WORK FUNCTION OF THE GRAPHENE/HYDROXYLATED GRAPHANE HETEROSTRUCTURE - F Buonocore, M Celino, A Capasso, N Lisi, O Pulci High Performance Computing on CRESCO Infrastructure: research activities and results 2020. December 2021. ISBN: 978-88-8286-429-3

26) MAGNETIC SYSTEMS FOR QUANTUM TECHNOLOGIES: STRUCTURAL AND MAGNETIC PROPERTIES FROM THE CRYSTAL PHASE TO THE ADSORPTION ON SURFACE - A Albino, F Buonocore, M Celino, F Totti High Performance Computing on CRESCO Infrastructure: research activities and results 2020. December 2021. ISBN: 978-88-8286-429-3

25) "A COMBINED CLASSICAL MOLECULAR DYNAMICS SIMULATIONS AND AB INITIO CALCULATIONS APPROACH TO STUDY a-SI:H/c-SI INTERFACES" - Francesco Buonocore, S. Giusepponi, Pablo Luis Garcia-Muller, Rafael Mayo-Garcia, Massimo Celino, Proceedings of the 2020 Winter Simulation Conference, K.-H. Bae, B. Feng, S. Kim, S. Lazarova-Molnar, Z. Zheng, T. Roeder, and R. Thiesing, eds. 978-1-7281-9499-8/20/©2020 IEEE | DOI: 10.1109/WSC48552.2020.9383917

24)  "Benchmark of the LAMMPS Code on CRESCO and SUMMIT HPC System" - M. Lupo Pasini, S. Giusepponi, F. Buonocore, M. Celino, A. Frattolillo, in "High Performance Computing on CRESCO infrastructure: research activities and results 2019" (December 2020). ISBN: 978-88-8286-403-3

23)  "Ab-Initio Calculations of Cathode Materials for Rechargeable Batteries" - A. Mosca Conte, F. Buonocore, P. Gori, M. Celino, P.P. Prosini and O. Pulci, in "High Performance Computing on CRESCO infrastructure: research activities and results 2019" (December 2020). ISBN: 978-88-8286-403-3

22)  "Ab Initio Calculations Approach to Study a-SI:H/c-SI Interfaces" - F. Buonocore, P.L. Garcia-Muller, R. Mayo-Garcia, S. Giusepponi and M. Celino, in "High Performance Computing on CRESCO infrastructure: research activities and results 2019" (December 2020). ISBN: 978-88-8286-403-3

21)  "The Molecular Way to Quantum Bits and Spintronics: an ab Initio study" - F. Totti, F. Buonocore, M. Celino, M. Briganti and A. Albino, in "High Performance Computing on CRESCO infrastructure: research activities and results 2019" (December 2020). ISBN: 978-88-8286-403-3

20)  "Study of solid molecular deuterium D2 growth for high speed pipegun pellet injector" -S.Giusepponi, F.Buonocore, M.Celino, A.Frattolillo and S.Migliori, in "High Performance Computing on CRESCO infrastructure: research activities and results 2018" (December 2020). ISBN: 978-88-8286-390-6

19)  "Ab initio simulation of advanced magnetic materials" - F. Totti, F. Buonocore, and A. Albino, in "High Performance Computing on CRESCO infrastructure: research activities and results 2018" (December 2019). ISBN: 978-88-8286-390-6

18)  "Ab initio optical properties study of metal decorated tetramerized pyridinic graphene" - F. Buonocore, N. Lisi, O. Pulci, in "High Performance Computing on CRESCO infrastructure: research activities and results 2017" (November 2018). ISBN: 978-88-8286-373-9

17) "FARO2.0 - A renewed gateway to ENEAGRID resources" - A. Mariano, G. D Amato, F. Ambrosino, G. Aprea, F. Buonocore, M. Celino, A. Colavincenzo, M. Fina, A. Funel, S. Giusepponi, G. Guarnieri, F. Palombi, S. Pierattini, G. Ponti, G. Santomauro, G. Bracco, S. Migliori in "High Performance Computing on CRESCO infrastructure: research activities and results 2016" (December 2017). ISBN: 978-88-8286-362-3

16)  "Ab initio formation energy of hydrogenated graphene oxides" - F. Buonocore, N. Lisi in "High Performance Computing on CRESCO infrastructure: research activities and results 2016" (December 2017). ISBN: 978-88-8286-362-3

15) "First-principles investigation of the amino acids adsorption to hydrated non-polar ZnO surface" - F. Buonocore, C. Arcangeli, M. Celino, F. Gala, G. Zollo in "High Performance Computing on CRESCO infrastructure: research activities and results 2015" (December 2016). ISBN: 978-88-8286-342-5

14) "Annealing Free, High Quality CVD Graphene Growth and Transfer" - R. Brajpuriya, T. Dikonimos, F. Buonocore, N. Lisi. Book Chapter in Recent Trends in Materials and Devices, Volume 178 of the series Springer Proceedings in Physics pp 325-330 (2017)

13) "Arg and Lys selective adsorption on (101) TiO2 anatase surface in water solution" - L. Agosta, G. Zollo, C. Arcangeli, F. Buonocore, F. Gala, M. Celino in "High Performance Computing on CRESCO infrastructure: research activities and results 2014" (December 2015). ISBN: 978-88-8286-325-8

12) "Magnetism of semi-hydrogenated Graphene and effects of the substrate
by ab-initio calculations using Quantum-Espresso on CRESCO HPC" - F. Buonocore in "High Performance Computing on CRESCO infrastructure: research activities and results 2014" (December 2015). ISBN: 978-88-8286-325-8

11) "Activities made by the Soft Matter Molecular Simulation Group" - M.S. Byshkin, F. Buonocore, A. Di Matteo, G. Milano, A. De Nicola, Y. Zhao, K. Toshihiro in "High Performance Computing on CRESCO infrastructure: research activities and results 2014" (December 2015). ISBN: 978-88-8286-325-8

10) "First principles study of the stability of Graphane deposited on a copper surface using QUANTUM-ESPRESSO on CRESCO HPC" - F. Buonocore in "High Performance Computing on CRESCO infrastructure: research activities and results 2013" (December 2014). ISBN: 978-88-8286-312-8

9) "Simulation of the adsorption mechanism of titanium-binding peptide to TiO2 anatase surface" - L. Agosta, C. Arcangeli, F. Buonocore, M. Celino, F. Gala, G. Zollo in "High Performance Computing on CRESCO infrastructure: research activities and results 2013" (December 2014). ISBN: 978-88-8286-312-8

8) "Fast growth of polycrystalline graphene by chemical vapor deposition of ethanol on copper" - Giuliana Faggio,, Andrea Capasso, Angela Malara, Enrico Leoni, Maria Arcangela Nigro, Saveria Santangelo, Giacomo Messina, Theodoros Dikonimos, Francesco Buonocore, Nicola Lisi, Nanotechnology Materials and Devices Conference (NMDC), 2014 IEEE 9th, Pages 69 - 72; Aci Castello (Sicily), Italy 12-15 Oct. 2014, DOI: 10.1109/NMDC.2014.6997424

7) "Carbon Nanotubes Studies - Doping Effects on Metallic & Semiconductor Single-wall Carbon Nanotubes", Case Studies for Materials Science Research, (C) 2011 Accelrys Software Inc English

6) "Carbon Nanotube Growth Studies at ST Microelectronics", Case Studies for Materials Science Research, (C) 2011 Accelrys Software Inc

5) "Current results on the development of a carbon nanotube radiation detector" - M Ambrosio, A Ambrosio, G Ambrosone, L Campajola, G Cantele, U Coscia, G Iadonisi, D Ninno, P Maddalena, E Perillo, A Raulo, P Russo, F Trani, E Esposito, F Buonocore, A Di Matteo, S Santucci, M Passacantando, M Allegrini, PG Gucciardi, F Bobba, A Di Bartolomeo, F Giubileo, L Iemmo, A Scarfato, AM Cucolo, Proceeding of the 10th Conference on Astroparticle, Particle and Space Physics, Detectors and Medical Physics Applications, Como, Italy 8-18 October, (2007).

4) "Electronic states and optical properties in quantum wires and dots" - G. Iadonisi, F. Buonocore, G. Cantele, G. Di Francia, V. Marigliano and D. Ninno, in: Electrons and Photons in Solids - A Volume in honour of Franco Bassani (Quaderni della Scuola Normale Superiore, Pisa, 2001).

3) "The role of quantum confinement in porous silicon gas sensors" - D. Ninno, F. Buonocore, G. Cantele, G Iadonisi and G. Di Francia, in "Proceedings of the 5th Italian Conference Extended to Mediterranean Countries on Sensors ad Microsystems", edited by C. Di Natale, A. D'Amico and P. Siciliano, World Scientific, Singapore (2000).

2) "Localized, impurity and topological surface states in porous silicon" - D. Ninno, G. Iadonisi, F. Buonocore and G. Cantele, in: "Porous Semiconductors - Science and Technology", edited by V. Parkhutik and L. Canham, RAYTON Impresores, Valencia (Spain, 2000)

1) "Calculation of confinement energies of a particle in deformed quantum nanostructures" - F. Buonocore and G. Cantele, in: "Porous Semiconductors - Science and Technology", edited by V. Parkhutik and L. Canham, RAYTON Impresores, Valencia (Spain, 2000).

Patents
US Patent 2009/0060827 A1 METHOD FOR GROWING CARBON NANOTUBES HAVING A PREDETERMINED CHIRALITY

US Patent 7,329,902 B2 IR-LIGHT EMITTERS BASED ON SWNT'S (SINGLE WALLED CARBON NANOTUBES), SEMICONDUCTING SWNTS-LIGHT EMITTING DIODES AND LASERS

US Patent 2004/0114445 A1 A MOLECULAR MEMORY OBTAINED USING DNA STRAND MOLECULAR SWITCHES AND CARBON NANOTUBES, AND MANUFACTURING METHOD THEREOF

Brevetto Italiano depositato il 13/09/2013, n. RM2013A000509. Titolo: Processo continuo per la crescita e l'estrazione del grafene dalla superficie catalitica di un bagno di metallo fuso.
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Casaccia Research Center, Rome, Italy
TERIN-ICT Division, HPC Lab
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