Pubblicazioni

64 - "Extreme Scalability of DFT-based QM/MM MD Simulations Using MiMiC", V. Bolnykh, J.M.H Olsen, S. Meloni, M. P. Bircher, E. Ippoliti, P. Carloni, U. Rothlisberger, accepted for publication on Journal of Chemical Theory and Computation, DOI:10.1021/acs.jctc.9b00424, IF: 5.399

63 - “Halide Versus Nonhalide Salts: The Effects of Guanidinium Salts on the Structural, Morphological, and Photovoltaic Performances of Perovskite Solar Cells”, M. Hayal Alotaibi, Y. A. Alzahrani, N. Arora, A. Alyamani, A. Albadri, Hamad Albrithen, I. H. Al-Lehyani, S. M. Alenzi, A. Z. Alanzi, F. S. Alghamdi, S. M. Zakeeruddin, S. Meloni,* M. I. Dar, and M. Graetzel, Solar RRS, 2019, 1900234, DOI: 10.1002/solr.201900234,

62 – “MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry”,  J. M. H. Olsen, V. Bolnykh, S. Meloni, E. Ippoliti, M. P. Bircher, P. Carloni, and U. Rothlisberger, Journal of Chemical Theory and Computation, DOI:10.1021/acs.jctc.9b00093, IF: 5.399

61 – “Dual Effect of Humidity on Cesium Lead Bromide: Enhancement and Degradation of Perovskite Films”,  D. Di Girolamo,  M. I. Dar,  D. Dini,  L. Gontrani,  R. Caminiti,  A, Mattoni,  M. Grätzel  and  S. Meloni*,  Journal of Materials Chemistry A 7, 12292-12302 (2019), IF: 9.931

• Interview on the national radio broadcast Radio24, 30 May 2019: http://www.radio24.ilsole24ore.com/programma/smart-city/trasmissione-maggio-2019-210431-ACUiRkK

60 – “How far does the defect tolerance of lead-halide perovskites range? The example of Bi impurities introducing efficient recombination centers.”,  M. Yavari, F. Ebadi, S. Meloni*, Z. S. Wang, T. Chien-Jen Yang, S. Sun, H. Schwartz, Z. Wang, B. Niesen, J. Durantini, P. Rieder, K. Tvingstedt,   T. Buonassisi, W. C. H. Choy, A. Filippetti, T. Dittrich, S. Olthof, J.-P. Correa-Baena and W. Tress, Journal of Materials Chemistry A,  DOI: 10.1039/C9TA01744E, IF: 9.931

• Interview on the national radio broadcast Radio24, 30 May 2019: http://www.radio24.ilsole24ore.com/programma/smart-city/trasmissione-maggio-2019-210431-ACUiRkK

59 – “What determines spontaneous liquid extrusion from nanopores?”,  M. Amabili, Y. Grosu, A. Giacomello, S. Meloni*, A. Zaki, F. Bonilla, A. Faik , C.M. Casciola, ACS Nano 13, 1728–1738 (2019), IF: 13.942

58 - “Hydrophilicity and Water Contact Angle on Methylammonium Lead Iodide”, C. Caddeo, D. Marongiu, S. Meloni, A. Filippetti, F. Quochi, M. Saba and A. Mattoni, Advanced Materials Interfaces 6,  1801173 (2019) , IF: 4.834

57 – “Viscosity at the nanoscale: confined non-wetting liquid dynamics and thermal effects for self-recovering nano-bumpers”, Grosu Y., Giacomello A., Meloni S., González-Fernández L., Chorazewski M., Geppert-Rybczynska M., Faik A., Nedelec J.-M., Grolier J.-P., J. Phys. Chem. C 122, 14248-14256 (2018), IF: 4.536

56 – “Pressure control in interfacial systems: atomistic simulations of vapor nucleation”, Marchio S., Meloni S.*, Giacomello A., Valeriani C., Casciola C. M., J. Chem. Phys., 148, 064706 (2018), IF: 2.965

55 – “Self-Recovery Superhydrophobic Surfaces: Modular Design”, Lisi E., Amabili M., Meloni S.*, Giacomello A., and Casciola C. M., ACS Nano 12, 359 (2018), IF: 13.942

• News reported by national press agencies, Ask A News: i) http://www.askanews.it/scienza-e-innovazione/2018/02/22/ricerca-team-sapienza-progetta-nuovo-materiale-superidrofobico-pn_20180222_00154/, ii) Galileo: https://www.galileonet.it/2018/03/materiale-superidrofobico/, iii) LinkedIn: https://www.linkedin.com/pulse/arrivo-nuovi-materiali-nanostrutturati-super-umberto-pivatello;
• Interview on the national radio broadcast Radio24, 26 March 2018: http://www.radio24.ilsole24ore.com/programma/smart-city/effetto-loto-sanno-come-155552-gSLAYnz6cC

54 – “Activated Wetting of Nanostructured Surfaces: Reaction Coordinates, Finite Size Effects, and Simulation Pitfalls”, M. Amabili, S. Meloni, A. Giacomello, and C.M. Casciola, J. Phys. Chem. B 122, 200 (2018), IF: 3.177

53 - “Intrusion and extrusion of a liquid on nanostructured surfaces”, Amabili M., Giacomello A., Meloni S.*, Casciola C. M., J. Phys.: Condens. Matter 29, 014003 (2017), IF: 2.678

• Selected for the “Highlights 2017” of the Journal of Physics: Condensed Matter: http://iopscience.iop.org/journal/0953-8984/page/Highlights-2017

52 – “Collective Molecular Mechanisms in the CH3NH3PbI3 Dissolution by Liquid Water”, Caddeo C., Saba M. I., Meloni S., Filippetti A., and Mattoni A., ACS Nano 11, 9183 (2017), IF: 13.942

51 – “Collapse of superhydrophobicity on nanopillared surfaces” Amabili M., Giacomello A., Meloni S., Casciola C.M., Phys. Rev. Fluids 2, 034202 (2017), IF: 2.021

50 – “Mechanisms and Nucleation Rate of Methane-Hydrate by Dynamical Nonequilibrium Molecular Dynamics.”, Lauricella M., Ciccotti G., English N. J., Peters B., Meloni S., J. Phys. Chem. C 121, 24223 (2017), IF: 4.536

49 – “Computational Characterization of the Dependence of Halide Perovskite Effective Masses on Chemical Composition and Structure.” Ashari-Astani N., Meloni S., Salavati A. H., Palermo G., M Grätzel M., and Rothlisberger U., J. Phys. Chem. C 121, 23886 (2017), IF: 4.536

48 - “Focus Article: Theoretical aspect of vapour nucleation at structured surfaces”, Meloni S.*, Giacomello A., Casciola C. M., J. Chem. Phys. 145, 211802 (2016) special issue “Nucleation: New Concepts and Discoveries”, Kenneth Kelton e Daan Frenkel Eds., IF: 2.965

47 - “Extended intermolecular Interactions Governing Photocurrent-Voltage Relations in Ternary Organic Solar Cells”, Tress W., Beyer B., Ashari Astani N., Gao F., Meloni S., Rothlisberger S., J. Phys. Chem. Lett. 7, 3936 (2016), IF: 9.353

46 - “Origin of unusual bandgap shift and dual emission in organic-inorganic lead halide perovskites”, Dar M. I., Jacopin G., S. Meloni‡, Mattoni A., Arora N., Boziki A., Zakeeruddin S. M., Röthlisberger U., Graetzel M., Science Advances 2, e1601156 (2016), IF: 11.511,

• ESI “Highly Cited Paper” of the Web of Knowledge: “top one percent in each of the 22 ESI subject areas per year”

44 - “Entropic Stabilization of Mixed A-Cation ABX3 Metal Halide Perovskites for High Performance Perovskite Solar Cells”, Yi C., Luo J., Meloni S.‡, Boziki A., Ashari-Astani N., Grätzel C, Zakeeruddin S. M., Röthlisberger U., and Grätzel M., Energy and Environmental Science 9, 656, IF: 29.518

• Mentioned in Science In Depth http://science.sciencemag.org/content/351/6269/113.full
• ESI “Highly Cited Paper” of the Web of Knowledge: “top one percent in each of the 22 ESI subject areas per year”

43 - “Valence and conduction band tuning in halide perovskites for solar cells applications”, Meloni S., Palermo G., Ashari Astani N., Grätzel M., Roethlisberger U., J. Mat. Chem. A 4, 15997 (2016), IF: 8.867

42 - “Clathrate structure-type recognition: application to hydrate nucleation and crystallisation”, Lauricella M., Meloni S.*, Liang S., English N. J., Kusalik P. G., Ciccotti G., J. Chem. Phys. 142, 244503 (2015), IF: 2.894

41 - “Free Energies for Rare Events: Temperature Accelerated MD and MC”, Meloni S.* and Ciccotti G., The European Physical Journal Special Topics, 10.1140/epjst/e2015-02418-7 (2015), IF: 1.862

40 - “Unravelling the Salvinia paradox: design principles for submerged superhydrophobicity”, M. Amabili, A. Giacomello, S. Meloni, and C.M. Casciola, Advanced Materials Interfaces 2, 1500248 (2015), selected for the cover and Materials Views, IF: 4.834

• Backcover of the issue
• Appeared in Materials Views,

39 – “Mechanism of the Cassie-Wenzel transition via the atomistic and continuum string methods” Giacomello A., Meloni S.*, Mueller M., Casciola C. M., J. Chem. Phys. 142, 104701 (2015), IF: 2.894

38 – “Nucleation of silicon nanoparticles in amorphous silicon dioxide matrices”, Meloni S.*, AIP Conf. Proc. 1624, 95 (2014)

37 – “Relaxation of a steep density gradient in a simple fluid: comparison between atomistic and continuum modeling.” M. Pourali, S. Meloni*, F. Magaletti, A. Maghari, C.M. Casciola and G. Ciccotti, J. Chem. Phys., 141, 154107 (2014), IF: 2.952

36 - “Methane Clathrate Hydrate Nucleation Mechanism by Advanced Molecular Simulations”, Lauricella M., Meloni S.*, English N. J., Peters B., Ciccotti G., J. Phys. Chem. C, 118, 22847 (2014), IF: 4.772

35 – “Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: insights into heterogeneous nucleation”, English N., Lauricella M., Meloni S., J. Chem. Phys. 140, 204714 (2014), IF: 2.952

34 – “Equilibrium and Rate Constants, and Reaction Mechanism of the HF Dissociation in the HF(H2O)7 Cluster by ab Initio Rare Event Simulations”, Elena A., Meloni S.*, and Ciccotti G., J. Phys. Chem. A, 117, 13039 (2013), IF: 2.775

33 – “Geometry as a catalyst: how vapor cavities nucleate from defects” Giacomello A., Chinappi M., Meloni S., Casciola C. M., Langmuir 29, 14873 (2013), IF: 4.384

32 - “An observable for vacancy characterization and diffusion in crystal”, Geslin P.-A., Ciccotti G., and Meloni S.*, J. Chem. Phys. 138, 144103 (2013), IF: 3.122

31 - “Probing the Structures of Hydrated Nafion in Different Morphologies Using Temperature-Accelerated Molecular Dynamics Simulations”, Lucid J., Meloni S.*, McKernan D., Spohr E., Ciccotti G., J. Phys. Chem. C, 117, 774 (2013), IF: 4.835

30 – Editorial, Hansen J.-P., Meloni S., Vuilleumier R., Molecular Physics 111, 3335 (2013)

29 - "Metastable wetting on superhydrophobic surfaces: continuum and atomistic views of the Cassie–Baxter/Wenzel transition", Giacomello A., Chinappi M., Meloni S., Casciola C. M., Phys. Rev. Lett., 109, 226102 (2012), IF: 7.943

28 - “Early Stage of the Dehydrogenation of NaAlH4 by Ab Initio Rare Event Simulations”, Sterpone F., Bonella S., Meloni S.*, J. Phys. Chem. C, 116,19636 (2012), IF: 4.814

27 - “Cassie-Baxter and Wenzel States on a Nanostructured Surface: Phase Diagram, Metastabilities, and Transition Mechanism by Atomistic Free Energy Calculations”, Giacomello A., Meloni S.*, Chinappi M., Casciola C. M., Langmuir, 28, 10764 (2012), IF: 4.187

26 - “The influence of silicon nanoclusters on the optical properties of a-SiNx samples: A theoretical study”, Guerra R., Ippolito M., Meloni S., Ossicini S., Appl. Phys. Lett., 100, 181905 (2012), IF: 3.794

25 - "Theory and methods for rare events", Bonella S., Meloni S.*, G. Ciccotti, Eur.  Phys. J. B, 85, 97 (2012) – invited review article, IF: 1.282

24 - "Combining rare events techniques: phase change in Si nanoparticles.", Orlandini S., Meloni S.*, Ciccotti G., J. Stat. Phys. 145, 812 (2011), IF: 1.397

23 - "Hydrodynamics from statistical mechanics: combined dynamical-NEMD and conditional sampling to relax an interface between two immiscible liquids.", Orlandini S., Meloni S.*, Ciccotti G., Phys. Chem. Chem. Phys. 13, 13177 (2011), IF: 3.573

22 - "Order-disorder phase change in embedded Si nanoparticles", Orlandini S., Meloni S.*, Colombo L., Phys. Rev. B 83, 235303 (2011), IF: 3.691

21 - "Hydrodynamics from dynamical non-equilibrium MD", Orlandini S., Meloni S.*, and Ciccotti G., AIP Conference Proceedings 1332, 77-95 (2011)

20 - "Atomistic structure of amorphous silicon nitride from classical molecular dynamics simulations.", Ippolito M. and Meloni S.*, Phys. Rev. B 83 165209 (2011), IF: 3.691

19 - "Temperature Accelerated Monte Carlo (TAMC): a method for sampling the free energy surface of non-analytical collective variables.", Ciccotti G. and Meloni S.*, Phys. Chem. Chem. Phys. 13, 5952 - 5959 (2011), IF: 3.573

18 – “Mechanisms of self-diffusion in stoichiometric and substoichiometric amorphous silicon dioxide”, Orlandini S., Meloni S.*, Ippolito M., Colombo L., Phys. Rev. B 81, 014203 (2010), IF: 3.774

17 – “Modified single sweep method for reconstructing free-energy landscapes”, Monteferrante M., Bonella S., Meloni S., Ciccotti G., Molecular Simulation 35, 1116 (2009), IF: 1.502

16 - “Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates”, Monteferrante M, Bonella S., Meloni S., Vanden-Eijnden E, Ciccotti G, Sci. Model. Simul. 15, 187-206 (2008), IF: 0.883

15 – “Interface structure and defects of silicon nanocrystals embedded into a-SiO2”, Ippolito M., Meloni S.*, Colombo L., Appl. Phys. Lett., 93, 153109 (2008), IF: 3.726

14 - “Structural and electronic properties of metal doped organic semiconductors”, Zazza C., Meloni S., Palma A., Mod. Phys. Lett. B 22, 1609-1631 (2008) – invited review article, IF: 0.471

13 - “Dissociative vs. Molecular Adsorption of Phenol on Si(100)2x1: A First Principle Calculation”, Carbone M., Meloni S., Caminiti R., Phys. Rev. B, 76, 085332 (2007), IF: 3.172

12 – “Efficient particle labeling in atomistic simulations”, Meloni S*, Rosati M, Colombo L, J. Chem. Phys., 126, 121102 (2007), IF: 3.044

11 - “Quasi-One-Dimensional K-O Chain in PTCDA Thin Films: Evidence from First-Principles Calculations”, Zazza C, Meloni S, Palma A, Knupfer M, Fuentes GG, Car R, Phys. Rev. Lett. 98, 046401 (2007), IF: 6.944

10 - “Ab Initio Simulation of Carbon Clustering on an Ni(111) Surface: A Model of the Poisoning of Nickel-Based Catalysts”, Kalibaeva G, Vuilleumier R, Meloni S*, Alavi A, Ciccotti G, Rosei R,  J. Phys. Chem. B, 110,  3638-3646 (2006), IF: 4.115

9 - “Molecular and Solid State (8-hydroxy-quinoline) aluminum Interaction with Magnesium: a First Principles Study”, Meloni S, Palma A, Kahn A, Schwartz J, Car R, J. Appl. Phys., 98, 023707 (2005), IF: 2.498

8 - “Computational Materials Science application programming interface (CMSapi): a tool for developing applications for atomistic simulations”, Meloni S.*, Rosati M., Federico A., Ferraro L., Mattoni A., Colombo L., Comp. Phys. Comm., 169, 462-466 (2005); IF: 1.644

7 - “Boron ripening in amorphous silicon by large scale molecular dynamics simulations”, Mattoni A, Colombo L, Meloni S, Federico A, Rosati M, Comp.  Mater. Sci. 30, 43-149 (2004), IF: 1.424

6 - “Chemistry between magnesium and multiple molecules in tris(8-hydroxyquinoline) aluminum films”, Meloni S, Palma A, Schwartz J, Kahn A, Car R, J. Am Chem. Soc., 125, 7808-7809 (2003), IF: 6.516

5 - “Energy-dispersive X-ray diffraction on thin films and its application to superconducting samples”, Albertini VR, Paci B, Meloni S, Caminiti R, Bencivenni L, J. Appl. Crystallogr., 36, 43-47 (2003), IF: 2.324

4 - “SO2Cl2, SOCl2: energy dispersive X-ray diffraction, ab initio and molecular dynamics calculation”, Meloni S., Pieretti A., Bencivenni L., Albertini V.R., Sadun C., Caminiti R., Comput. Mater. Sci., 20, 407-415 (2001), IF: 0.67

3 - “A novel implicit Newton-Raphson geometry optimization method for density functional theory calculations”, Filippone F, Meloni S, Parrinello M, J. Chem. Phys., 115, 636-642 (2001), IF: 3.147

2 – “The monoclinic I2 structure of bassanite, calcium sulphate hemihydrate (CaSO4 – 0.5H2O)”, Ballirano P, Maras A, Meloni S, Caminiti R, Eur. J. Mineral., 13, 985-993 (2001), IF: 1.577

1 - “Low-energy electron scattering from the water molecule: Angular distributions and rotational excitation”, Gianturco FA, Meloni S, Paioletti P, Lucchese RR, Sanna N, J. Chem. Phys. 108, 4002-4012 (1998), IF: 3.147

Book chapters

1 - “Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates”, Monteferrante M, Bonella S, Meloni S, Vanden Eijnden E, Ciccotti G in Lecture Notes in Computational Science and Engineering, 2009, Volume 68, 187-206