CMAST selected publications

2018

  1. Computational characterization of a-Si:H/c-Si interfaces. P.Czaja, U.Aeberhard, M.Celino, S.Giusepponi and M.Gusso. Journal of Computational Electronics, (accepted), 2018.
  2. Ab initio study on localization and finite size effects in the structural, electronic, and optical properties of hydrogenated amorphous silicon. P.Czaja, U.Aeberhard, M.Celino, S.Giusepponi, M.Gusso. Computational Materials Science, 2018.
  3. Chirality dependence of the tunneling current in graphene nano-gaps for peptide sequencing. AE.Rossini, G.Zollo. AIP Conference Proceedings 1990, 020003 (2018).
  4. Peptide bond detection via graphene nanogaps: a proof of principle study. AE.Rossini, F.Gala, M.Chinappi, G.Zollo. Nanoscale (2018).
  5. Myeloid Cell Leukemia 1 Inhibition: An in Silico Study Using Non-equilibrium Fast Double Annihilation Technology. P.Procacci. Journal of Chemical Theory and Computation. Volume 14, Issue 7, 10 July 2018, Pages 3890-3902.
  6. Lipid tempering simulation of model biological membranes on parallel platforms. C.Cardelli, A.Barducci, P.Procacci. Biochimica et Biophysica Acta - Biomembranes Volume 1860, Issue 7, July 2018, Pages 1480-1488.
2017
  1. High Performance Computing on Cresco Infrastructure: research activities and results 2016, November 2017.
  2. Dynamics at a Peptide TiO2 Anatase (101) Interface. M.Polimeni, L.Petridis, J.C. Smith, C.Arcangeli. The Journal of Physical Chemistry B, 2017.
  3. 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, S.Migliori. Future Generation Computer System, accepted.
  4. Multiple molecular dynamics simulations of human LOX-1 and Trp150Ala mutant reveal the structural determinants causing the full deactivation of the receptor. F.Iacovelli, F.G.Tucci, G.Macari, M.Falconi. Proteins 85, 1902-1912, 2017.
  5. An ab initio study of hydroxylated graphane. F.Buonocore, A.Capasso, N.Lisi. J of Chem Phys 147, 104705, 2017.
  6. Biomembrane solubilization mechanism by Triton X-100: a computational study of the three stage model. A.Pizzirusso, A.De Nicola, G.J.A. Sevink, A.Correa, M.Cascella, T.Kawakatsu, M.Rocco, Y.Zhao, M.Celino, G.Milano. Phys. Chem. Chem. Phys. 19, 29780-29794, 2017.
  7. Self-assembling of calcium salt of the new DNA base 5-carboxylcytosine. S.Irrera, S.E.Ruiz-Hernandez, M.Reggente, D.Passeri, M.Natali, F.Gala, G.Zollo, M.Rossi, G.Portalone. Applied Surface Science 407, 297-306, 2107.
  8. Ab-initio study of hydrogen mobility in the vicinity of MgH2Mg interface: the role of Ti and TiO2. R.Vujasina, J.Grbovic Novakovic, N.Novakovic, S.Giusepponi, M.Celino. J of Alloys and Comp 696, 548-559, 2017.
  9. Ab initio description of optoelectronic properties at defective interfaces in solar cells. P.Czaja, M.Celino, S.Giusepponi, M.Gusso, U.Aeberhard. LNCS, volume 10164, 111-124, 2017.
  10. Ab-initio analysis of structural, electronic, and optical properties of a-Si:H. P.Czaja, U.Aeberhard, M.Celino, S.Giusepponi, M.Gusso. arXiv.org 2017
2016
  1. N-Heterocyclic Carbenes and Parent Cations: Acidity, Nucleophilicity, Stability, and Hydrogen Bonding—Electrochemical Study and Ab Initio Calculations. M.Feroci, I.Chiarotto, F.D'Anna, F.Gala, R.Noto, L.Ornano, G.Zollo, A.Inesi. Chem Elettro Chem 3, 1133-1141, 2016.
  2. Towards a multi-scale approach to the simulation of silicon hetero-junction solar cells. U.Aeberhard1, P.Czaja, M.Ermes, B.E.Pieters, G.Chistiakova, K.Bittkau, A.Richter, K.Ding, S.Giusepponi, M.Celino. J. Green Engineering 5 (2016) pp. 11-32.
  3. Electronic excitations in solution-processed oligothiophene small-molecules for organic solar cel. F.Gala, L.Mattiello, F.Brunetti, G.Zollo. J. Chem. Phys. 144, 084310 (2016).
  4. Hybrid MPI/OpenMP Implementation of the ORAC Molecular Dynamics Program for Generalized Ensemble and Fast Switching Alchemical Simulations. P.Procacci. J. Chem Inf. Mod. 2016.
  5. MARTINI Coarse-Grained Model of Triton TX-100 in Pure DPPC Monolayer and Bilayer Interfaces. A.Pizzorusso, A.De Nicola, G.Milano. J Phys Chem B 2016.
  6. Hybrid particle-field molecular dynamics simulation for polyelectrolyte systems. Y.L.Zhu, Z.Y.Lu, G.Milano, A.Shi, Z.Y.Sun. Phys. Chem. Chem. Phys., 2016,18, 9799-9808.
  7. Modeling Experimental Magnetization Cycles of Thin Superconducting Strips by Finite-Element Simulations. G.Iannone, S.Farinon, G.De Marzi, P.Fabbricatore, U.Gambardella. IEEE Transactions on Applied Superconductivity, 2016.
  8. Water Kinetics and Clustering on the (101) TiO2 Anatase Surface. F.Gala, L.Agosta, G.Zollo. J Phys Chem C 120, pp 450-456 (2016).
  9. Effects of the substrate on graphone magnetism: a density functional theory study. F.Buonocore, A.M.Conte, N.Lisi. Physica E: Low-dimensional Systems and Nanostructures 78, pp. 65-72 (2016).
  10. Glass polymorphism in amorphous germanium probed by first-principles computer simulations. G.Mancini, M.Celino, F.Iesari, A.Di Cicco. J. of Phys. Cond. Matter 28(1), 015401 (2016).
2015
  1. High Performance Computing on Cresco Infrastructure: research activities and results 2014, December 2015 (5MB).
  2. Proton disorder in cubic ice: Effect on the electronic and optical properties. V.Garbuio, M.Cascella, I.Kupchak, O.Pulci, A.Paavo Seitsonen. J. of Phys. Cond. Matter 143, 084507 (2015).
  3. Toward a Unified Model Explaining Heterogeneous Ziegler-Natta Catalysis. R.Credendino, D.Liguori, Z.Fan, G.Morini, L.Cavallo. ACS Catal., 2015, 5 (9), pp 5431-5435.
  4. Fluxional Behavior of Molecular WMe6 and of Silica Grafted WMe6. R.Credendino, E.Vignola, A.Poater, E.Callens, JM.Basset, L.Cavallo. Organometallics, 2015, 34 (3), pp 663-668.
  5. Structural Stability, Acidity, and Halide Selectivity of the Fluoride Riboswitch Recognition Site. M.Chawla, R.Credendino, A.Poater, R.Oliva, L.Cavallo. J.Am.Chem.Soc., 2015, 137 (1), pp 299-306.
  6. 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, M.Celino. The J of Phys Chem B, 2015.
  7. Crystal-like rearrangements of icosahedra in simulated copper-zirconium metallic glasses and their effect on mechanical properties. J.Zemp, M.Celino, B.Schonfeld, J.F.Loffler. Phys Rev Lett 115, 165501, 2015.
  8. Rational design of nanoparticle/monomer interfaces: a combined computational and experimental study of in situ polymerization of silica based nanocomposites. A.De Nicola, R.Avolio, F.Della Monica, G.Gentile, M.Cocca, C.Capacchione, M.E.Errico, G.Milano. RSC Advances 2015.
  9. Self assembly of Triton X-100 in water solutions: a multiscale simulation study linking mesoscale to atomistic models.. A.De Nicola, T.Kawakatsu, C.Rosano, M.Celino, M.Rocco, G.Milano. J Chem Theory Comput 2015.
  10. Stabilization effect of surface impurities on the structure of ultrasmall ZrO2 nanoparticles: an ab-initio study. R.Grena, O.Masson, L.Portal, F.Remondiere, A.Berghout, J.Jouin, P.Thomas. The J of Phys Chem C, 2015.
  11. The role of nickel catalyst in hydrogen desorption from MgH2: A DFT study. S.Giusepponi, M.Celino, Int J Hydrogen Energy, 2015.
  12. Efficient Nonequilibrium Method for Binding Free Energy Calculations in Molecular Dynamics Simulations. R.B.Sandberg, M.Banchelli, C.Guardiani, S.Menichetti, G.Caminati, P.Procacci. J Chem Theory Comput 2015, 11, 423-435.
  13. A unified bottom up multiscale strategy to model gas sensors based on conductive polymers. M.S.Byshkina, F.Buonocore, A.Di Matteo, G.Milano. Sensors and Actuators B: Chemical 211, 2015, Pages 42-51.
  14. Molecular dynamics of ionic self-diffusion at an MgO grain boundary. F.Landuzzi, L.Pasquini, S.Giusepponi, M.Celino, A.Montone, P.L.Palla, F.Cleri. J Materials Science 01/2015.
  15. 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, M.Celino. Physical Chemistry Chemical Physics 17 (2015) 1556-1561. DOI: 10.1039/c4cp03056g.
  16. The effects of vacancies in the mechanical properties of tungsten: a first-principles study. S.Giusepponi, M.Celino. Nuclear Inst. and Methods in Physics Research B, 342 (2015) 70-75.
  17. High Performance Computing on Cresco Infrastructure: research activities and results 2013, January 2015 (5MB).
2014
  1. High Performance Computing on Cresco Infrastructure: research activities and results 2012, May 2014 (20MB).
  2. Fast Switching Alchemical Transformations in Molecular Dynamics Simulations. P.Procacci, C.Cardelli. J Chem Theory Comput 10, 2813-2823, 2014.
  3. Energy-Driven Undocking (EDU-HREM) in Solute Tempering Replica Exchange Simulations, P.Procacci, M.Bizzarri, S.Marsili. J Chem Theory Comput 10, 439-450, 2014.
  4. Icosahedral superclusters in Cu64Zr36 metallic glass. J.Zemp, M.Celino, B.Schonfeld, J.Loeffler. Phys Rev B 90, 144108 (2014).
  5. Augmented methane adsorption at Ca decorated carbon nanotubes, a DFT study, F.Gala, G.Zollo. J Phys D: Appl Phys 47 (2014) 075305.
  6. Interface of graphane with copper: a van der Waals density-functional study, F.Buonocore, A.Capasso and N.Lisi. Mater. Res. Express 1 015608, 2014.
  7. Structure-based design and experimental engineering of a plant virus nanoparticle for the presentation of immunogenic epitopes and as a drug carrier, C.Arcangeli, P.Circelli, M.Donini, AAA.Aljabali, E.Benvenuto, GP.Lomonossoff, C.Marusic. J. of Biomolecular Struc and Dynamics 32, 630-647 (2014).
  8. Local fivefold symmetry in liquid and undercooled Ni probed by x-ray absorption spectroscopy and computer simulations, A.Di Cicco, F.Iesari, S.De Panfilis, M.Celino, S.Giusepponi, A.Filipponi, Phys. Rev. B 89, 060102(R) (2014).
  9. Optical response of strongly absorbing inhomogeneous materials: application to paper degradation, M.Missori, O.Pulci, L.Teodonio, C.Violante, I.Kupchak, J.Bagniuk, J.Lojewska, A.Mosca Conte, Phys Rev B 89, 054201 (2014).
  10. How phenyl makes a difference: mechanistic insights into the ruthenium(II)-catalysed isomerisation of allylic alcohols, S.Manzini, A.Poater, D.J.Nelson, L.Cavallo, S.P.Nolan. Chemical Science 2014,5, 180-188.
  11. Study of iron structure stability in high temperature molten lead-bismuth eutectic with oxygen injection using molecular dynamics simulation, A.Arkundato, Z.Su'ud, Sudarko, M.A.Shafii, M.Celino. AIP Conference Proceedings, vol 1615 (2014) pag. 156.
2013
  1. Multi adducts of diphenylmethanofullerenes as electron acceptors for polymer solar cells: a quantum chemical study, P.Morvillo. J. of Nanoscience and Nanotechnology, 13, 5221-5226 (2013).
  2. A united event grand canonical Monte Carlo study of partially doped polyaniline, M.S.Byshkin, A.Correa, F.Buonocore, A.Di Matteo, G.Milano. J. Chem Phys. 139, 244906 (2013).
  3. Strain sensitivity and superconducting properties of Nb3Sn from first principles calculations, G.De Marzi, L.Morici, L.Muzzi, A.della Corte, M.Buongiorno Nardelli, J. Phys.: Condens. Matter 25 135702 (2013).
  4. Variability and expression profile of the DRF1 gene in four cultivars of durum wheat and one triticale under moderate water stress conditions, A.Latini, M.Sperandei, C.Cantale, C.Arcangeli, K.Ammar, P.Galeffi. Planta 237, 967-978 (2013).
  5. Exploring Electronic and Steric Effects on the Insertion and Polymerization Reactivity of Phosphinesulfonato Pd-II Catalysts, B.Neuwald, L.Falivene, L.Caporaso, L.Cavallo, S.Mecking. Chemistry-A European Journal 19, 17773-17788 (2013).
  6. Organic functionalization of metal oxide surfaces: an atomic scale modeling approach, C.Arcangeli, I.Borriello, G.Gianese, M.Celino, P.Morales, Nanosci. Nanotechnol. Lett. 5, 1147-1154 (2013).
  7. Surface states and electronic properties for small cadmium sulfide nanocluster, E.Burresi, M.Celino, Nanosci Nanotechnol Lett 5, 1182-1187 (2013).
  8. Updating and revising "Proteins as networks: usefulnes of graph theory in protein science", A.Giuliani, L. Di Paola, P.Paci, M. De Ruvo, C.Arcangeli, D.Santoni, M.Celino. Chapter in book: Advances in Protein and Peptide Science, Vol. 1, Bentham, Editors: Ben Dunn (2013).
  9. DFT model of hydrogen desorption from MgH2: The role of iron catalyst, S.Giusepponi, M.Celino, Int J Hydrogen Energy (2013).
  10. Structure-based design and experimental engineering of a plant virus nanoparticle for the presentation of immunogenic epitopes and as a drug carrier, C.Arcangeli, P.Circelli, M.Donini, A.A.A.Aljabali, G.P.Lomonosso, E.Benvenuto, C.Marusic. J Biomol Struct Dyn (2013).
  11. GCMC simulation of hydrogen adsorption in densely packed arrays of Li-doped and hydrogenated carbon nanotubes, S.Mirabella, M.Celino, G.Zollo. J Nanoparticle Research 10/2013, 15:2071.
  12. First-principles molecular dynamics study of glassy GeS2: Atomic structure and bonding properties, M.Celino, S.Le Roux, G.Ori, B.Coasne, A.Bouzid, M.Boero, C.Massobrio. Phys Rev B 88, 174201 (2013).
  13. Inhibition of iron corrosion in high temperature stagnant liquid lead: a molecular dynamics study, A.Arkundato, Z.Suud, M.Abdullah, W.Sutrisno and M.Celino. Annals of Nuclear Energy 62 298-306 (2013).
  14. A brief summary of the progress on the EFDA tungsten materials program, M.Rieth, S.L.Dudarev, S.M.Gonzalez de Vicente, J.Aktaa, S.Giusepponi, M.Celino et al. J. of Nuclear Materials 442 (2013) S173-S180.
  15. The ideal tensile strength of tungsten and tungsten alloys by first-principles calculations, S.Giusepponi, M.Celino. J of Nuclear Materials 435 (2013) 52-55.
  16. Recent progress in research on tungsten materials for nuclear fusion applications in Europe , M.Rieth, S.L.Dudarev, S.M. Gonzalez de Vicente, J.Aktaa, S.Giusepponi, M.Celino et al. J of Nuclear Materials 432 (2012) 482-500.
2012
  1. High Performance Computing on Cresco Infrastructure: research activities and results 2010-2011, July 2012 (10MB).
  2. Work Function Dependence on the Adhesion Configuration of Self-Assembled Alkylsilane Coatings of a (111) Silicon Surface, F.Gala, G.Zollo. J. Phys. Chem. 116, 24935-24942 (2012).
  3. Hydrogen desorption from Mg hydride: an ab-initio study, S.Giusepponi, M.Celino. Crystals 2 (2012) 845-860.
  4. Numerical study: iron corrosion-resistance in lead-bismuth eutectic coolant by molecular dynamics method, A.Arkundato, Z.Suud, M.Abdullah, W.Sutrisno, M.Celino. AIP Conf. Proc. 1448, 155 (2012).
  5. Side-dependent electron escape from graphene- and graphane-like SiC layers, P.Gori, O.Pulci, M.Marsili, F.Bechstedt. Applied Physics Letters 100 (2012) 043110.
  6. Methodological approach to study energetic and structural properties of nanostructured cadmium sulfide by using ab-initio molecular dynamics simulations, E.Burresi, M.Celino. Solid State Sciences 14 (2012) 567-573.
  7. Approaching the responsible use of nanotechnologies. The global trends (7.3 MB), C.Arcangeli, C.Brunori, M.Celino, F.Pacchierotti, D.Della Sala. Energia, Ambiente, Innovazione 1 (2012) 66-77.
  8. Geometric, electronic, and optical properties of the Si(111)2x1 surface: positive and negative buckling, C.Violante, A.Mosca Conte, F.Bechstedt, O.Pulci. Phys. Rev. B 86 (2012) 245313.
  9. Excited state properties of formamide in water solution: An ab initio study, V.Garbuio, M.Cascella, R.Del Sole, M.Marsili, O.Pulci. J. Chem. Phys. 137 (2012) 164317.
  10. Theoretical investigation of active sites at the corners of Mgcl2 crystallites in supported ziegler-natta catalysts, A.Correa, R.Credendino, J.T.M.Pater, G.Morini, L.Cavallo. Macromolecules 45 (2012) 3695-3701.
  11. Stereoselectivity in metallocene-catalyzed coordination polymerization of renewable methylene butyrolactones: From stereo-random to stereo-perfect polymers, X.Chen, L.Caporaso, L.Cavallo, E.Y.X.Chen. J. of the Am. Chem. Soc. 134 (2012) 7278-7281.
2011
  1. Cresco Report 2009-2010, Cresco users scientific activities, July 2011 (58MB).
  2. DFT study of interstitial hydrogen in tantalum lattice, R.Grena, M.Celino, P.Tarquini. International Journal of Hydrogen Energy 36, pag. 13858 (2011).
  3. Bacterial Cytoplasm Production of an EGFP-Labeled Single-Chain Fv Antibody Specific for the HER2 Human Receptor. A.Lombardi, G.Gianese, C.Arcangeli et al. J. of Biomolecular Structure and Dynamics 29, 425 (2011).
  4. Angular rigidity in tetrahedral network glasses with changing composition, M.Bauchy, M.Micoulaut, M.Celino, S.Le Roux, M.Boero, C.Massobrio. Phys. Rev. B 84 (2011) 054201.
  5. Interacting Lewis-X carbohydrate pairs in condensed phase: an ab-initio molecular dynamics study, R.Zucca, M.Boero, C.Molteni, C.Massobrio, F.Cleri. J. Phys. Chem. B 115 (43), pp. 12599-12606 (2011).
  6. Molecular dynamics characterization of icosahedral short range order in undercooled copper, M.Celino. European Physical Journal - Special Topics 196, Pages: 35-43 (2011).
  7. Functionalization of hydrogenated (111) silicon surface with hydrophobic polymer chains, F.Gala and G.Zollo. Phys. Rev. B 84 195323 (2011).
  8. Bisadducts of C70 as electron acceptors for bulk heterojunction solar cells: a theoretical study, P.Morvillo, E.Bobeico. Fullerenes, Nanotubes and Carbon Nanostructures 19 (2011) pp. 410-420.
  9. Interacting Lewis-X Carbohydrates in Condensed Phase: A First-Principles Molecular Dynamics Study, R.Zucca, M.Boero, C.Massobrio, C.Molteni, F.Cleri. J. Phys. Chem. B 115 (2011) 12599-12606.
  10. Many-body study of the photoisomerization of the minimal model of the retinal protonated Schiff base, A.M.Conte, L.Guidoni, R.Del Sole, O.Pulci. Chem. Phys. Lett. 515 (2011) pp. 290-295.
2010
  1. Cresco Report 2008-2009, Cresco users scientific activities, July 2010 (10MB).
  2. The fascinating physics of carbon surfaces: First-principles study of hydrogen on C(001), C(111) and graphene, M.Marsili, O.Pulci, J. of Physics D: Applied Physics 43 (37), art. no. 374016 (2010).
  3. Mixed Phosphite/N-Heterocyclic Carbene Complexes: Synthesis, Characterization and Catalytic Studies, O.Diebolt, V.Jurcik, R.Correa da Costa, P.Braunstein, L.Cavallo, S.P.Nolan, A.M.Z.Slawin, C.S.J.Cazin. Organometallics 29 (2010) 1443-1450.
  4. Mechanistic Insights on Acrylate Insertion Polymerization, D.Guironnet, L.Caporaso, B.Neuwald, I.Gottker-Schnetmann, L.Cavallo, S.Mecking, J. Am. Chem. Soc. 132 (2010) 4418-4426.
  5. Flexibility of N-Heterocyclic Carbene Ligands in Ruthenium Complexes Relevant to Olefin Metathesis and Their Impact in the First Coordination Sphere of the Metal, F.Ragone, A.Poater, L.Cavallo. J. Am. Chem. Soc. 132 (2010) 4249-4258.
  6. Catalyst-Site-Controlled Coordination Polymerization of Polar Vinyl Monomers to Highly Syndiotactic Polymers, Y.Zhang, Y.Ning, L.Caporaso, L.Cavallo, E.Y.X.Chen, J. Am. Chem. Soc. 132 (2010) 2695-2709.
  7. Amino acid transport in thermophiles: characterization of an arginine-binding protein in Thermotoga maritima. 2. Molecular organization and structural stability, A.Scire', A.Marabotti, M.Staiano, L.Iozzino, M.S.Luchansky, B.S.Der, J.D.Dattelbaum, F.Tanfani and S.D'Auri. Mol. Biosystems 6 (2010) pp. 687-698.
  8. Pressure effects on icosahedral short range order in undercooled copper, M.Celino, F.Coppari, A.Di Cicco. Solid State Science, 12 (2010) 179.
  9. Metallographic and numerical studies of the role of catalyst particles in MgH2-Mg system, M.Celino, A.Montone, F.Cleri, A.Aurora, D.Mirabile Gattia, S.Giusepponi, M.Vittori Antisari, Defect and Diffusion Forum, Vols 297-301 (2010) pp 263-268.
2009
  1. Exploring the Reactivity of Ru-Based Metathesis Catalysts with a p-Acid Ligand Trans to the Ru-Ylidene Bond, A.Poater, F.Ragone, A.Correa, L.Cavallo. J. of the Am. Chem. Soc. 131 (2009) 9000-9006.
  2. Activation of hydrogen by palladium(O): Formation of the mononuclear dihydride complex trans-[Pd(H)2(IPr)(PCy3)], S.Fantasia, J.D.Egbert, V.Jurcik, C.S.J.Cazin, H.Jacobsen, L.Cavallo, D.M.Heinekey, S.P.Nolan. Angewandte Chemie - International Edition 48 (2009), pp. 5182-5186.
  3. Frequency and Effect of the Binding of Mg2+, Mn2+, and Co2+ Ions on the Guanine Base in Watson-Crick and Reverse Watson-Crick Base Pairs, R.Oliva, L.Cavallo. J. Phys. Chem. B 113 (2009) 15670-15678.
  4. Higher fullerenes as electron acceptors for polymer solar cells: a quantum chemical study, P.Morvillo. Solar Energy Materials and Solar Cells 93 (2009) 1827-1832.
  5. Hydrogen storage in MgH2 matrices: a study of Mg-MgH2 interface using CPMD code on ENEA-GRID, S.Giusepponi, M.Celino, F.Cleri, A.Montone. Il Nuovo Cimento C 32 (2009) 139-142.
  6. Atomic-scale modelling of the interaction between short poly peptides and carbon surfaces, G.Gianese, V.Rosato, F. Cleri, M.Celino, P.Morales. J. of Phys. Chem. B 113 (2009) 12105-12112.
  7. First-Principles Lattice Dynamical Study of ScAs and ScSb at Zero and High Pressure, B.Rakshit, S.Sanyal, M.Celino.
  8. A theoretical approach to design electron acceptors for bulk heterojunction solar cells, P.Morvillo, E.Bobeico, International Journal of Energy, Environment and Economics 17 (2009) 211-228.
  9. Theoretical design of fullerene derivatives as electron acceptors for bulk heterojunction solar cells, P.Morvillo, E.Bobeico. Moldavian Journal of the Physical Sciences 8 (2009) 250-255.
  10. Thermal simulation of a single particle in a falling-particle solar receiver, R.Grena. Solar Energy 83 (2009) 1186-1199.
  11. Gamma-ray emission gauge for solar salt level in a tank, R.Grena, R.Scafe', F.Pisacane, G.Canti. Solar Energy 83 (2009) 559-604.
  12. Atomic structure of the two intermediate phase glasses SiSe4 and GeSe4, C.Massobrio, M.Celino, P.S.Salmon, R.A.Martin, M.Micoulaut, A.Pasquarello. Phys. Rev. B 79, 174201 (2009).
2008
  1. Structure and dynamics of the anti AMCV scFv(F8): e?ects of selected mutations on the antigen combining site, , C.Arcangeli, C.Cantale, P.Galeffi, V.Rosato. J. Struct. Biol. 164(1), 119-133 (2008).
  2. Undestanding structural/functional properties of immunoconjugates for cancer therapy by computational approaches. C.Arcangeli, C.Cantale, P.Galeffi, G.Gianese, R.Paparcone, V.Rosato. J. Biomol. Struct. Dyn. 26(1), 35-48 (2008).
  3. A fullerene silirane derivative to improve the open circuit voltage in a polymer-fullerene solar cell: a theoretical study, P.Morvillo, E.Bobeico. Physica Status Solidi - Rapid Research Letters. 2 (2008) 260-262.
  4. Study on the maximum accuracy of the pseudopotential density functional method with localized atomic orbitals versus plane-wave basis sets", M.Gusso. J. of Chem. Phys. 128 (2008) 044102.
  5. Tuning the LUMO level of the acceptor to increase the open-circuit voltage of polymer-fullerene solar cells: A quantum chemical study, P.Morvillo, E.Bobeico. Solar Energy Materials and Solar Cells 92 (2008), pp. 1192-1198.
  6. Calcolo Numerico ad alte prestazioni, V.Artale, G.Bracco, G.Buffoni, M.Celino, P.D'Angelo, S.Migliori, A.Quintiliani, V.Rosato, G.Sannino, Energia Ambiente e Innovazione, Bimestrale ENEA, Anno 54, luglio-agosto 2008.
  7. Atomic scale modelling of materials: a prerequisite for any multi-scale approach to structural and dynamical properties, M.Matsubara, M.Celino, P.S.Salmon, C.Massobrio, Solid State Phenomena 139 (2008) pp 141-150.
  8. Hydrogen storage in MgH2 matrices: an ab-initio study of Mg-MgH2 interface, S.Giusepponi, M.Celino, F.Cleri, A.Montone. Solid State Phenomena 139 (2008) pp 23.
2007
  1. Role of defective icosahedra in undercooled copper, M.Celino, V.Rosato, A.Di Cicco, A.Trapananti, C.Massobrio. Phys. Rev. B 75, 174210 (2007).
  2. Analytical modelling and minority current measurements for the determination of the emitter surface recombination velocity in silicon solar cells, S.Daliento, L.Mele, E.Bobeico, L.Lancellotti, P.Morvillo. Solar Energy Materials and Solar Cells 91 (2007) 707-713.