Le pubblicazioni scientifiche prodotte con il contributo del CASPUR 2007 1. Acebron, J.A. & Spigler, R. (2007). A fully scalable parallel algorithm for solving elliptic partial differential equations, submitted to Euro-Par 2007, Rennes. 2. Acebron, J. A. & Spigler, R. (2007). Supercomputing applications to the numerical modeling of industrial and applied mathematics problems. J Supercomput, 40 (1), 67 - 80. 3. Amati, F., Biancolella, M., Farcomeni, A., Giallonardi, S., Bueno, S., Minella, D., Vecchione, L., Chillemi, G., Desideri, A. & Novelli, G. (2007) Dynamic changes in gene expression profiles of 22q11 and related orthologous genes during mouse development. Gene, 391, 91-102. 4. Araya, G., Leonardi, S., Castillo, L., Orlandi, P. (2007). Direct Numerical Simulations of a passive scalar in a turbulent channel with local forcing at walls. Int. J. Transport Phenomena, 10, 1-13
5. Aurisicchio, C., Baciocchi, E., Gerini, M. F. & Lanzalunga, O. (2007) Thermal and Photochemical Racemization of Chiral Aromatic Sulfoxides via the Intermediacy of Sulfoxide Radical Cations. Org Lett, 9. 1939 - 42.
6. Ayguadé, E., Duran, A., Hoeflinger, J., Massaioli, F., Teruel., X. An Experimental Evaluation of the New OpenMP Tasking Model Proceedings of the 20th International Workshop on Languages and Compilers for Parallel Computing. Urbana, USA.
7. Ayguadé, E., Copty, N., Duran, A., Hoeflinger, J., Lin, Y., Massaioli, F., Su, E., Unnikrishnan, P., Zhang, G. (2007) A proposal for task parallelism OpenMP Proceedings of the 3rd International Workshop on OpenMP. Beijing, China.
8. Baccarelli, I., Gianturco, F. A., Grandi, A., Lucchese, R. R. & Sanna, N. (2007) Electron-Driven Molecular Processes Induced in Biological Systems by Electromagnetic and Other Ionizing Sources. Advances in Quantum Chemistry, 52. 189 - 230.
9. Baccarelli, I., Gianturco, F. A., Grandi, A., Sanna, N., Lucchese, R. R., Bald, I., Kopyra, J. & Illenberger, E. (2007) Selective Bond Breaking in beta-D-Ribose by Gas-Phase Electron Attachment around 8 eV. J. Am. Chem. Soc. 129(19). 6269 - 6277.
10. Biancolella, M., Valentini, A., Minella, D., Vecchione, L., D’Apice, M. R., Chillemi, G., Gravina, P., Bueno, S., Prosperini, G., Desideri, A., Federici, G., Bernardini, S. & Novelli, G. (2007) Effects of dutasteride on the expression of genes related to androgen metabolism and related pathway in human prostate cancer cell lines. Invest New Drugs, 25. 491- 7.
11. Broglia, R., Di Mascio, A., Amati, G. (2007) A Parallel Unsteady RANS Code for the Numerical Simulations of Free Surface Flows; 2th International Conference on Marine Research and Trasportation, Ischia, Naples, Italy.
12. Burattini, P., Leonardi, S., Orlandi, P., Antonia, R.A. (2007). Comparison between experiments and direct numerical simulations in a channel flow with roughness on one wall. J. Fluid Mech. (in press). 13. Cabella, P., Natoli, P. & Silk, J.(2007). Constraints on CPT violation from WMAP three year polarization data: a wavelet analysis. Phys. Rev. D, 76, 123014. 14. Caccia, B., Mattia, M., Amati, G. et al., (2007). Monte Carlo in radiotherapy: experience in a distributed computational environment, Journal of Physics: Conference Series 73. 15. Calzavarini, E., Kerscher, M., Lohse, D., Toschi, F. et al. (2007) Dimensionality and morphology of particle and bubble clusters in turbulent flow, Journal Fluid Mech. (in press). 16. Carbone, M., Meloni, S. & Caminiti, R. (2007) Dissociative versus molecular adsorption of phenol on Si(100)2x2: a first-principles calculation. Phys. Rev. B, 76 085332. 17. Carbone, M., Palma, A. & Caminiti, R. (2007). C(1s) core-level photoemission spectra of stilbene on si (100)2x1 surface from first-principles calculations. Phys. Rev. B, 75 245332. 18. Carrabino, D., D’Onorio De Meo, P., Sanna, N., Castrignanò, T., Orsini, M., Floris, M. & Tramontano, A. (2007) The mepsMAP Server. Mapping Epitopes on Protein Surface: Mining Annotated Proteins. IEEE Transactions on NanoBioscience, 155 - 161.
19. Casciola, C. M., De Angelis, E., (2007). Energy transfer in turbulent polymer solutions, Journal Fluid Mech., 581 (419-436).
20. Castrignanò, T., D’Onorio De Meo, P., Carrabino, D., Orsini, M., Floris, M. & Tramontano, A. (2007) The MEPS server for identifying protein conformational epitopes. BMC Bioinformatics, 8 Suppl 1. S6.
21. Chillemi, G., Mancini, G., Sanna, N., Barone, V., Della Longa, S., Benfatto, M., Pavel, N. V. & D’Angelo, P. (2007) Evidence for Sevenfold Coordination in the First Solvation Shell of Hg(II) Aqua Ion. J Am Chem Soc, 129. 5430 - 5436.
22. Chillemi, G., Fiorani, P., Bruselles, A., Castelli, S., Campagna, A., Sarra, O., Tesauro, C., Fiorentini, M., Vassallo, O., D’Annessa, I., Santoleri, S. & Desideri, A. (2007) Role of flexibility and long range communication on the function of human topoisomerase I. Ital J Biochem, 56. 110 - 114.
23. Chillemi, G., Bruselles, A., Fiorani, P., Bueno, S. & Desideri, A. (2007) The open state of human topoisomerase I as probed by molecular dynamics simulation. Nucleic Acids Res, 35. 3032 - 3038.
24. Coccia, E., Bodo, E., Marinetti, F., Gianturco, F. A., Yildrim, E., Yurtsever, M. & Yurtsever, E. (2007) Bosonic helium droplets with cationic impurities: Onset of electro striction and snowball effects from quantum calculations. Journal of Chemical Physics, 126. 124319.
26. Conti, M., Di Pietro, R. & Mancini, L. V. (2007). Ecce: enhanced cooperative channel establishment for secure pair-wise communication in wireless sensor networks.Ad Hoc Netw., 5(1), 49 - 62.
27. Conti, M., Di Pietro, R., Mancini, L.V., Spognardi, A. RIPP-FS: an RFID Identi¯cation, Privacy Preserving protocol with Forward Secrecy. Proceedings of the 3rd IEEE International Workshop on Pervasive Computing and Communication Security. New York, USA.
28. Delugas, P., Fiorentini, V., & Filippetti, A. (2007). First-principles calculation of high-k dielectric materials, invited review paper in New Developments in Advanced Fuctional Ceramics, L.Mitoseriu editor, Transworld Research Network, Kerala.
29. Delugas, P., Fiorentini, V., Filippetti, A. & Pourtois, G. (2007). Conservation of dielectric constant upon amorphization in high-k perovskite oxides, Phys. Rev. B 76, 104112.
30. Delugas, P., Fiorentini, V., Filippetti, A. & Pourtois, G. (2007). Cation charge anomalies & high-k dielectric behavior in DyScO3: ab initio density-functional and self-interaction-corrected calculations. Phys. Rev. B 75, 115126.
31. De Troia, G., Ade, P. A. R., Bock, J. J. & 38 colleagues (2007). Searching for non Gaussian signals in the BOOMERANG 2003 CMB maps, Astrophysical Journal Letters, 670(2), L73–L76.
32. De Troia, G., Ade, P. A. R., Bock, J. J. & 36 colleagues (2007). Searching for non-Gaussian signals in the BOOMERANG 2003 CMB map: Preliminary results, New Astronomy Reviews, 51(3-4), 250-255.
33. Di Mascio, A., Broglia R., Muscari R. (2007) On the application of the single-phase level set method to naval hydrodynamic flows, Computers & Fluids, 36 (5). 34. D’Onorio De Meo, P., Carrabino, D., Sanna, N., Castrignanò, T., Grillo, G., Licciulli, F., Liuni, S., Re, M., Mignone, F. & Pesole, G. (2007) A High Performance Grid Web Service framework for the identification of Conserved Sequence Tags. Future Generation Computer System, 23. 371 - 381.
35. Fachin, S. (2007). Long-run trends in internal migrations in Italy: a study in panel cointegration with dependent units. J. Appl. Econom., 22(2), 401- 428. 36. Falconi, M., Santolamazza, A., Eliseo, T., de Prat-Gay, G., Cicero, D. O. & Desideri, A. (2007) Molecular dynamics of the DNA-binding domain of the papillomavirus E2 transcriptional regulator uncover differential properties for DNA target accommodation. FEBS J, 274. 2385 - 2395.
37. Filippetti, A. & Fiorentini, V. (2007). Magnetic ordering under strain and spin-peierls dimerization in GeCuO3. Phys. Rev. Lett., 98 196403.
38. Filippetti, A. & Fiorentini, V. (2007). Self-interaction-free density-functional band theory for magnetic cuprates. J Magn Magnetic Mat., 310, 1648 - 1650. 39. Geron, M., Paciorri, R., Nasuti, F.(2007). Performance Analysis of an Infinite Array Linear Clustered Plug Nozzle. Journal of propulsion and power, 1(23). 40. Geron, M., Paciorri, R., Nasuti, F. (2007). Flowfield analysis of a linear clustered plug nozzle with round-to-square modules. Aerospace Science and Technology, 11, pp. 110 - 118
41. Gianturco, F. A. & Stoecklin, T. (2007) Low-energy electron scattering from gaseous CS2: Angular distributions and effect of exchange forces. European Physical Journal D, 42. 85 - 91.
42. Gianturco, F. A. & Willner, K. (2007) Ramsauer-Townsend effect for electron scattering from gaseous CF4 molecules. Physical Review A - Atomic, Molecular, and Optical Physics, 75. 062714.
43. Gianturco, F. A. & Stoecklin, T. (2007) Electron scattering from gaseous OCS (1
Σ
): Comparing computed angular distributions and elastic cross-sections withexperiments. Chemical Physics, 332. 145 - 151.
44. Gualtieri, P., Casciola, C.M., Benzi, R., Piva, R. (2007). Preservation of statistical properties in Large Eddy Simulation of shear turbulence, Journal Fluid Mech., 592, 471-494.
45. Ippolito, M., Mattoni, A., Pugno, N. & Colombo, L. (2007) Failure strength in brittle solids containing nanovoids, Phys. Rev. B 75, 224110. 46. Leonardi, S., Orlandi, P., Antonia, R.A. (2007). Properties of d- and k-type roughness in a turbulent channel. Physics of Fluids, 19, 125101.
47. Leonardi, S., Castro, I.P. & Orlandi, P. (2007). Turbulent flow over different groups of cubical Obstacles. European Turbulence Conference. Porto, Portugal (accepted). 48. Leonardi, S., Orlandi, P., Antonia, R.A. (2007). Passive scalar in a turbulent channel flow with roughness. 5th International Symposium on Turbulence and Shear
Flow Phenomena Munich, Germany (accepted).
49. Lundberg, D., Ullstrom, A. S., D’Angelo, P., Warminska, D. & Persson, I. (2007) On the complex formation of iron(III) bromide in the space-demanding solvent N,N’-dimethylpropyleneurea and the structure of the trisbromoiron(III) complex in solution and crystalline state. Inorg. Chim. Acta, 360. 2744 - 2750. 50. Lundberg, D., Eriksson, L., D’Angelo, P. & Persson, I. (2007) A structural study of the N,N’-dimethylpropyleneurea solvated zinc(II) and cadmium(II) ions in solution and crystalline state. J Mol Liq, 131-132. 105 - 112.
51. Lundberg, D., Ullstrom, A. S., D’Angelo, P. & Persson, I. (2007) A structural study of the hydrated and the dimethylsulfoxide, N,N’-dimethylpropyleneurea, and N,N-dimethylthioformamide solvated iron(II) and iron(III) ions in solution and solid state. Inorg. Chim. Acta, 360. 1809 - 1818.
52. Marinetti, F., Bodo, E. & Gianturco, F. A. (2007) Microsolvation of an ionic dopant in small4He clusters: OH+ (3
Σ
)(4HeN) via genetic algorithm optimizations.
ChemPhysChem, 8. 93 - 100.
54. Masi, S., Ade, P. A. R., Bock, J. J. & 41 colleagues (2007). The millimeter sky as seen with BOOMERANG, New Astronomy Reviews, 51(3-4), 236 - 243. 55. Matassa, R., Sadun, C., D’Ilario, L., Martinelli, A. & Caminiti, R. (2007) Supramolecular organization of toluidine blue dye in solid amorphous phases. Journal of Physical Chemistry B, 111. 1994 - 1999.
56. Matassa, R., Carbone, M., Lauceri, R., Purrello, R. & Caminiti, R. (2007) Supramolecular structure of extrinsically chiral porphyrin hetero-assemblies and achiral analogues. Advanced Materials, 19. 3961 - 3967.
57. Matassa, R., Sadun, C., Ercolani, C., Donzello, M., Ballirano, P. & Caminiti, R. (2007). A Nanostructured Polymorph of mu-Oxobis(phthalocyaninatoiron(III)) Studied by Angular and Energy Dispersive X-ray Diffraction Techniques. Nano, 2. 121 - 128.
58. Mattoni, A., Ippolito, M. & Colombo, L. (2007). Atomistic modelling of brittlness in covalent materials, Phys. Rev. B 76, 224103. 59. Meloni, S., Rosati, M. & Colombo, L. (2007). Efficient particle labeling in atomistic simulations. J Chem Phys, 126 (12) 1102.
60. Muscari, R., Broglia, R., Di Mascio, A. (2007). Numerical Simulation of the Flow around an Array of Free-Surface, Piercing Cylinders in Waves Ship Technology Research 54, 43 - 52.
61. Palla, P., Ippolito, M., Giordano, S., Mattoni, A. & Colombo, L. (2007) Atomistic approach to nanomechanics: concepts, methods, and (some) applications, “The Nanomechanics in Italy”, edited by N. Pugno. Transworld Research Network, Kerala, India.
62. Piacentini, F., Ade, P. A. R., Bock, J. J. and 37 colleagues (2007). CMB polarization with BOOMERANG 2003, New Astronomy Reviews, 51(3-4), 244 - 249. 63. Pirozzoli, S., Bernardini, M. & Grasso, F. (2007). Aeroacoustics of transonic shock-boundary layer interactions, 13th AIAA-CEAS Aeroacoustics Conference, Rome, May 21-23.
64. Pirozzoli, S., Bernardini, M., Grasso, F. (2007) Characterization of coherent structures in a supersonic turbulent boundary layer, submitted to Journal of Fluid Mechanics.
65. Pirozzoli, S., Bernardini, M. & Grasso, F. (2007). Analysis of coherent structures in a supersonic turbulent boundary layer, submitted to Journal of Fluid Mechanics.
66. Pizzitutti, F., Marchi, M., Sterpone, F., & Rossky, P.J. (2007). How Protein Surfaces Induce Anomalous Dynamics of Hydration Water. J. Phys. Chem. B. 111, 7584 - 7590.
67. Pugno, N., Carpinteri, A., Ippolito, M., Mattoni, A., & Colombo, L. (2007) Atomistic fracture: QFM vs MD, Eng. Fract. Mech. 75, 1794.
68. Ramondo, F., Bencivenni, L., Caminiti, R., Pieretti, A. & Gontrani, L. (2007) Dimerisation of urea in water solution: a quantum mechanical investigation. Phys. Chem. Chem. Phys. 9. 2206 - 2215.
69. Sanna, N., Castrignanò, T., D’Onorio De Meo, P., Carrabino, D., Grandi, A., Morelli, G., Caruso, P. & Barone, V. (2007) Gaussian grid: a computational chemistry experiment over a web service-oriented grid. Theoretical Chemistry Accounts, 117(5-6). 1145 - 1152.
70. Scarel, G., Debernardi, A., Tsoutsou, D., Spiga, S., Capelli, S. C., Lamagna, L., Volkos, S. N., Alia, M. & Fanciulli, M. (2007) Vibrational and electrical properties of hexagonal La2O3 films, Appl. Phys. Lett. 91, 102901.
71. Tacconi, M., Bodo, E. & Gianturco, F. A. (2007) Interaction of NH(X3
Σ
-) with Rb and Cs atoms: Similarities and differences from an highly correlated ab initiostudy. Theoretical Chemistry Accounts, 117. 649 - 662.
72. Tacconi, M., Bodo, E. & Gianturco, F. A. (2007) Sympathetic cooling of NH(X3
Σ
-) molecules by Rb and Cs atoms at ultralow energies. Physical Review A -Atomic, Molecular, and Optical Physics, 75. 012708.
73. Valentini, A., Biancolella, M., Amati, F., Gravina, P., Miano, R., Chillemi, G., Farcomeni, A., Bueno, S., Vespasiani, G., Desideri, A., Federici, G., Novelli, G. & Bernardini, S. (2007) Valproic acid induces neuroendocrine differentiation and UGT2B7 up-regulation in human prostate carcinoma cell line. Drug Metab Dispos, 35. 968 - 972.
74. Yurtsever, E., Yildrim, E., Yurtsever, M., Bodo, E. & Gianturco, F. A. (2007) Solvation of K+ in helium droplets. European Physical Journal D, 43. 105 - 108. 75. Zazza, C., Meloni, S., Palma, A., Knupfer, M., Fuentes, G. G. & Car, R. (2007). Quasi-one-dimensional k-o chain in ptcda thin films: evidence from first-prin ciples calculations. Phys. Rev. Lett., 98 046401.
76. Zazza, C., Sanna, N. & Aschi, M. (2007) Theoretical Study of alpha-84 Phycocyanobilin Chromophore from the Thermophilic Cyanobacterium Synechococcus elongatus. J. Phys. Chem. B, 111. 5596 - 5601.
2006
77. Acebron, J. A., Busico, M. P., Lanucara, P. & Spigler, R. (2006). Domain decomposition solution of elliptic boundary-value problems via monte carlo and quasi-monte carlo methods. Siam J. Sci. Comput. 27(2), 440 - 457.
80. Baccarelli, I., Gianturco, F. A., Gonzalez-Lezana, T., Delgado-Barrio, G., Miret-Artes, S. & Villarreal, P. (2006) Rovibrational structures in floppy triatomics: distributed gaussian functions treatment for the Ne2H- system. J. Phys. Chem. A Mol Spectrosc Kinet Environ Gen Theory, 110. 5487 - 5494.
81. Baciocchi, E., Del Giacco, T., Gerini, M. F. & Lanzalunga, O. (2006) Rates of C-S bond cleavage in tert-alkyl phenyl sulfide radical cations. Org Lett, 8. 641 - 4
82. Baciocchi, E., Del Giacco, T., Gerini, M. F. & Lanzalunga, O. (2006) Aryl sulfoxide radical cations. Generation, spectral properties, and theoretical calculations. J. Phys. Chem. A Mol Spectrosc Kinet Environ Gen Theory, 110. 9940 - 8.
83. Bernardini, F., & Massidda, S. (2006). Anomalous effect of Li-Al codoping in MgB2: A simple explanation. Phys. Rev. B 74, 014513.
84. Bernardini, F. & Massidda, S. (2006). First-principle investigation of native and impurity defects in MgB2. Europhysics Letters 76 (3),491 - 497, EDP Science, Paris, France.
85. Bodo, E., Gianturco, F. A. & Yurtsever, E. (2006) Vibrational quenching at ultralow energies: Calculations of the Li2 (1
Σ
g; v>>0) +He superelastic scattering cross sections. IN Physical Review A - Atomic, Molecular, and Optical Physics, 73. 052715.86. Bodo, E. & Gianturco, F. A. (2006) Collisional quenching of molecular ro-vibrational energy by He buffer loading at ultralow energies. IN International Reviews in Physical Chemistry, 25. 313 - 351.
87. Bodo, E., Yurtsever, E., Yurtsever, M. & Gianturco, F. A. (2006) Ionic dimers in He droplets: Interaction potentials for Li2+-He, Na
2+-He, and K2+-He and stability of
the smaller clusters. Journal of Chemical Physics, 124. 074320.
88. Bodo, E. & Gianturco, F. A. (2006) Ultra low-energy behavior of an ionic replacement reaction 3He4He+ + 4He -> 4He
2+ + 3He. Physical Review A - Atomic,
Molecular, and Optical Physics, 73. 032702.
89. Bodo, E., Lara, M. & Gianturco, F. A. (2006) Isotopic replacement in ionic systems: The 4He
2+ + 3He -> 3He4He+ + 4He reaction. IN Journal of Chemical Physics,
124. 044308. 90. Broglia, R., Muscari, R., Di Mascio, A. (2006) Numerical analysis of blockage effects in PMM tests 26th ONR Symposium on Naval Hydrodynamics, Rome (Italy), 17-22 September. 91. Broglia, R., Di Mascio, A., Muscari, R. (2006) Numerical Study of Confined Water Effects on Self-propelled Submarine in Steady Manoeuvres, International Journal of Offshore and Polar Engineering To Appear. 92. Broglia, R., Di Mascio, A., Muscari, R. Numerical Study of Confined Water Effects on a Self-Propelled Submarine in Steady Manoeuvres; 16th International Offshore and Polar Engineering Conference, Jin S. Chung, Seok Won Hong, Peter W. Marshall, Takeshi Komai, Wataru Koterayama San Francisco, California,
USA.
93. Broglia, R., Di Mascio, A., Calcagni, L., Salvatore, F. (2006) Numerical propulsion test for a tug boat using a RANS solver ICHD 2006, 7th International Conference on Hydrodynamics Ischia, Italy.
94. Brutti, S., Bencivenni, L., Barbarossa, V., Sau, S. & Maria, G. D. (2006) Gas phase dissociation of H2SO4: a computational study. Journal of Chemical Thermo dynamics J Chem Thermodyn, 38. 1292 - 1300.
95. Castrignanò, T., D’Onorio De Meo, P., Cozzetto, D., Talamo, I. G. & Tramontano, A. (2006) The PMDB Protein Model Database. Nucleic Acids Res, 34. D306 - 9.
96. Castrignanò, T., Rizzi, R., Talamo, I. G., D’Onorio De Meo, P., Anselmo, A., Bonizzoni, P. & Pesole, G. (2006) ASPIC: a web resource for alternative splicing prediction and transcript isoforms characterization. Nucleic Acids Res, 34. W440 - 3.
97. Castrignanò, T., D’Onorio De Meo, P., Grillo, G., Liuni, S., Mignone, F., Talamo, I. G. & Pesole, G. (2006) GenoMiner: a tool for genome-wide search of coding and non-coding conserved sequence tags. Bioinformatics, 22. 497 - 9. 98. Ceccarelli, M., Ruggerone, P., Anedda, R., Fais, A., Era, B. & Sollaino, M. C., et al. (2006). Structure-function relationship in a variant hemoglobin: a combined computational-experimental approach. Biophys. J., 91(9), 3529 - 3541. 99. Chillemi, G. (2006) The importance of flexibility in human Topisomerase I. Ital J Biochem, 55. 1 - 2. 100. Chinappi, M., De Angelis, E., Melchionna, S., Casciola, C. M., Succi, S. & Piva, R. (2006). Molecular dynamics simulation of ratchet motion in an asymmetric nanochannel. Phys Rev Lett, 97, 144509.
101. Cicero, D. O., Falconi, M., Candi, E., Mele, S., Cadot, B., Di Venere, A., Rufini, S., Melino, G. & Desideri, A. (2006) NMR structure of the p63 SAM domain and dynamical properties of G534V and T537P pathological mutants, identified in the AEC syndrome. Cell Biochem Biophys, 44. 475 - 89.
102. Colombo, L., Ippolito, M., Mattoni, A. & Cleri, F. (2006). Theory and atomic-scale simulation of brittle fracture in complex materials. Advances in Contact Mechanics: Implications for Materials Science, Engineering and Biology, edited by R. Buzio and U. Valbusa, p.83 (Transworld Research Network, Kerala, India).
103. Conti, M., Di Pietro, R., Mancini, L. V., Mei, A. Requirements and Open Issues in Distributed Detection of Node Identity Replicas in WSN. Proceedings of IEEE SMC, Special Session on Wireless Sensor Networks, to appear.
105. D’Angelo, P., Roscioni, O. M., Chillemi, G., Della Longa, S. & Benfatto, M. (2006) Detection of second hydration shells in ionic solutions by XANES: computed spectra for Ni2+ in water based on molecular dynamics. J Am Chem Soc, 128. 1853 - 1858.
106. Danelon, C., Nestorovich, E. M., Winterhalter, M., Ceccarelli, M. & Bezrukov, S. M. (2006). Interaction of zwitterionic penicillins with the OmpF channel facilitates their translocation. Biophys. J., 90, 1617 - 1627.
107. De Lara-Castells, M. P., Prosmiti, R., Delgado-Barrio, G., Lopez-Duran, D., Villarreal, P., Gianturco, F. A. & Jellinek, J. (2006) Polar di-halogen molecules solvated in bosonic helium clusters: The paradigm of ICl (X). Physical Review A - Atomic, Molecular, and Optical Physics, 74. 053201.
108. Delugas, P., Fiorentini, V., & Filippetti, A. (2006). Dielectric properties of rare-earth oxides: general trends from theory, invited review paper in
Rare Earth Oxide Thin Films: Growth, Characterization, and Applications, M. Fanciulli and G. Scarel editors, Topics Appl. Physics 106, 225 - 246, Springer, Berlin.
109. Delugas, P., Fiorentini, V., Filippetti, A. & Pourtois, G. (2006). Dielectric properties of high-k materials: a theoretical view. Invited paper at Physics and Technology of High-k Dielectrics IV – ECS Trans. 3, Electrochemical Society, Pennington.
110. Di Iorio, F. & Fachin, S. (2006). Testing for breaks in cointegrated panels. Atti della XLIII Riunione Scientifica della Società Italiana di Statistica. 111. Di Iorio, F. & Fachin, S. (2006). Maximum likelihood estimation of input demand models with fixed costs of adjustment. Stat. Methods and Appl., 15(1), 129 - 137.
112. Di Paola, C., Bodo, E. & Gianturco, F. A. (2006) Adaptive clustering of a quantum solvent: The LiH+ cation in bosonic helium from stochastic calculations. European Physical Journal D, 40. 377 - 385.
113. Di Pietro, R., Mancini, L. V. & Mei, A. (2006). Energy efficient node-to-node authentication and communication confidentiality in wireless sensor networks. Wireless Networks, 12(6), 709 - 721.
114. Di Pietro, R., Mei, A., Mancini, L. V., Panconesi, A., Radhakrishnan, J. (2006) How to Design Connected Sensor Networks that Are Provably Secure. Proceedings of the 2nd IEEE International, Conference on Security and Privacy for Emerging Areas in Communication Networks (SecureComm), to appear. 115. Fachin, S., Omtzigt. P. (2006) Bootstrapping and Bartlett corrections in the cointegrated var model. Econometric Reviews, 25(1), 41-60. 116. Falconi, M., Chillemi, G., Marino, D. D., D’Annessa, I., Morozzo Della Rocca, B., Palmieri, L. & Desideri, A. (2006) Structural dynamics of the mitochondrial ADP/ATP carrier revealed by molecular dynamics simulation studies. Proteins, 65. 681 - 91. 117. Filippetti, A. & Fiorentini, V. (2006). Double-exchange driven ferromagnetic metal-paramagnetic insulator transition in Mn-doped CuO. Phys. Rev. B, 74 220401(R). 118. Filippetti, A., Fiorentini, V. & Lopez, G. M. (2006). Electronic structure of defects in dielectrics with electronic correlation. Invited Paper in Physics and Technology of High-k Dielectrics IV – ECS Trans. 3, Electrochemical Society, Pennington.
119. Fiorani, P., Chillemi, G., Losasso, C., Castelli, S. & Desideri, A. (2006) The different cleavage DNA sequence specificity explains the camptothecin resistance of the human topoisomerase I Glu418Lys mutant. Nucleic Acids Res, 34. 5093 - 100.
120. Fiorentini, V., Delugas, P. & Filippetti, A. (2006) A theoretical view on the dielectric properties crystalline and amorphous high-k materials and films. IN Advanced Gate Stacks on High-Mobility Semiconductors, A. Dimoulas, E. Gusev, P. McIntyre, and M. Heyns editors, Springer Series in Advanced
Microelectronics, Berlin.
121. Fiorentini, V. & Lopez, G. M. (2006). Comment on ab initio calculations to model anomalous fluorine behavior. Phys. Rev. Lett., 96 039601.
122. Franz, J. & Gianturco, F. A. (2006) Annihilation rates of low-energy positron scattering from simple diatomic molecules. Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, 247. 20 - 24.
123. Franz, J. & Gianturco, F. A. (2006) Vibrational excitation of acetylene by positron impact: the totally symmetric modes at near-threshold energies. European \Physical Journal D, 39. 407 - 413.
124. Gambardella, S., Biancolella, M., D’Apice, M. R., Amati, F., Sangiuolo, F., Farcomeni, A., Chillemi, G., Bueno, S., Desideri, A. & Novelli, G. (2006) Gene expression profile study in CFTR mutated bronchial cell lines. Clin Exp Med, 6. 157 - 65.
125. Gervasio, F. L., Parrinello, M., Ceccarelli, M. & Klein, M. L. (2006). Exploring the gating mechanism in the ClC chloride channel via metadynamics. J. Mol. Biol., 361(2), 390 - 398.
126. Gianturco, F. A. & Lucchese, R. R. (2006) Electron scattering by formic acid in the gas phase: Comparing measured and computed angular distributions. European Physical Journal D, 39. 399 - 405.
127. Gianturco, F. A., Franz, J., Buenker, R. J., Liebermann, H. P., Pichl, L., Rost, J. .-M., Tachikawa, M. & Kimura, M. (2006) Positron binding to alkali-metal hydrides: The role of molecular vibrations. Phys. Rev. A, 73 022705.
128. Gianturco, F. A. & Stoecklin, T. (2006) Scattering of electrons from gas-phase N2O(1
Σ
): Computed cross-sections and angular distributions in comparison withexperiments. European Physical Journal D, 40. 369 - 375.
130. Gonnelli, R. S., Daghero, D., Ummarino, G. A., Calzolari, A., Tortello, M., Stepanov, V. A., Zhigadlo, N. D., Rogacki, K. , Karpinski, J., Bernardini, F., & Massidda, S.(2006). Effect of Magnetic Impurities in a Two-Band Superconductor: A Point-Contact Study of Mn-Substituted MgB2 Single Crystals. Phys. Rev. Lett., 97
037001.
131. Gontrani, L., Ramondo, F. & Caminiti, R. (2006) Energy dispersive X-ray diffraction and molecular dynamics meet: The structure of liquid pyrrole. Chemical Physics Letters, 417. 200 - 205.
132. Gontrani, L., Ramondo, F. & Caminiti, R. (2006) Furan and thiophene in liquid phase: An X-Ray and molecular dynamics study. Chem. Phys. Lett., 422. 256 - 261.
133. Gonzalez-Sanchez, L., Marinetti, F., Bodo, E. & Gianturco, F. A. (2006) OH-(X 1
Σ
+) collisions with 4He(1S) at vanishing energies: A quantum analysisof rotational quenching efficiency. Journal of Physics B: Atomic, Molecular and Optical Physics, 39. S1203 - S1213.
134. Gonzalez-Sanchez, L., Bodo, E. & Gianturco, F. A. (2006) Quantum scattering of OH (X2
Π
) with He (1S): Propensity features in rotational relaxation at ultralowenergies. Physical Review A - Atomic, Molecular, and Optical Physics, 73. 022703.
135. Hernandez, E. R., Antonelli, A., Colombo, L. & Ordejon, P. (2006). The calculation of free energies in semiconductors: defects, transitions and phase diagrams, Topics in Appl. Physics 104, 113 edited by D. Drabold and S. Estreicher (Springer-Verlag, Berlin-Heidelberg).
136. Ippolito, M., Fugallo, G., Mattoni, A., Colombo, L. & Cleri, F. (2006) Fracture in brittle materials: the atomic-scale view point, Strength, Fracture and Complexity 3, 89 -102. 137. Ippolito, M., Mattoni, A., Colombo, L. & Pugno, N. (2006). Role of lattice discreteness on brittle fracture: atomistic simulations versus analytical models. Phys. Rev. B, 73 104111. 138. Jones, W. C., Ade, P. A. R., Bock, J. J. & 34 colleagues (2006). Observations of the temperature and polarization anisotropies with BOOMERANG 2003, New Astronomy Reviews, 50 (11-12), 945 - 950. 139. Jones, W. C., Ade, P. A. R., Bock, J. J. & 34 colleagues (2006). A Measurement of the Angular Power Spectrum of the CMB Temperature Anisotropy from the 2003 Flight of BOOMERANG, The Astrophysical Journal, 647(2), 823 - 832.
140. Lopez, G. M. & Fiorentini, V. (2006). Large fluorine-vacancy clusters in Si and their capture efficiency for self-interstitials. Appl. Phys. Lett., 89 092113. 141. MacTavish, C. J., Ade, P. A. R., Bock, J. J., & 35 colleagues (2006). Cosmological Parameters from the 2003 Flight of BOOMERANG, The Astrophysical Journal, 647 (2), 799 - 812.
142. Marati, N., Davoudi, J., Casciola, C. M. & Eckhardt, B. (2006). Mean profiles for a passive scalar in wall-bounded flows from symmetry analysis. J. Turbul., 7, 1 - 22.
143. Marinetti, F., Bodo, E. & Gianturco, F. A. (2006). Ionic OH as dopants of helium droplets: ab initio potential energy surfaces for OH+ (3
Σ
-)-4He, OH- (1Σ
-)-4Heand stable structures of their smaller clusters. Journal of Theoretical and Computational Chemistry, 5. 543 - 564.
144. Masi, S., Ade, P. A. R., Bock, J. J. & 41 colleagues (2006). Instrument, method, brightness, and polarization maps from the 2003 flight of BOOMERANG, Astronomy and Astrophysics, 458 (3), 687 - 716.
145. Montroy, T. E., Ade, P. A. R., Bock, J. J. & 34 colleagues (2006). A Measurement of the CMB <EE> Spectrum from the 2003 Flight of BOOMERANG, The Astrophysical Journal, 647(2), 813 - 822.
146. Muscari, R., Di Mascio, A., Broglia, R. Numerical Simulation of the Flow Around Free-surface Piercing Bodies in Waves by an Overlapping Grids Approach, OMAE 2006, 25th International Conference on Offshore Mechanics and Arctic Engineering, Hamburg (Germany) June 4 - 9, 2006.
147. Orlandini, S., Baccarelli, I. & Gianturco, F. A. (2006) Competitive bond breaking in floppy molecular trimers: HeNeH and HeNeH- calculations. J Chem Phys, 125. 234307.
148. Piacentini, F., Ade, P. A. R., Bock, J. J. & 34 colleagues (2006). A Measurement of the Polarization-Temperature Angular Cross-Power Spectrum of the Cosmic Microwave Background from the 2003 Flight of BOOMERANG, The Astrophysical Journal, 647(2), 833 - 839.
149. Piccarreta, C. & Gianturco, F. A. (2006) The structuring of a molecular dopant in a quantum solvent OCS(H2)N Van der Waals clusters. European Physical Journal D, 37. 93 - 103.
150. Pizzini, S., Acciarri, M., Binetti, S., Cavalcoli, D., Cavallini, A. & Chrastina, D., et al. (2006). Nanocrystalline silicon films as multifunctional material for optoelectronic and photovoltaic applications. Mater Sci Eng B Solid State Adv Technol, 134(2-3 SPEC. ISS.), 118 - 124.
151. Rona, A., Paciorri, R., Geron, M. (2006). Design and testing of a transonic linear cascade tunnel with optimised slotted walls. Transactions of the Asme Journal of Turbomachinery, 19.
152. Rutigliano, M., Pieretti, A., Cacciatore, M., Sanna, N. & Barone, V. (2006) N atoms recombination on a silica surface: A global theoretical approach. Surface Science, 600. 4239 - 4246.
153. Sanna, N. & Morelli, G. (2006) Erratum to “SCELib2: the new revision of SCELib, the parallel computational library of molecular properties in the single center approach” [Computer Physics Communications 162 (2004) 51 78]. Computer Physics Communications,
175, 509 - 509.
155. Scifoni, E., Gianturco, F. A., Grebenshchikov, Y. S. & Schinke, R. (2006) Energies and spatial features for the rotationless bound states of 4He
3+ (2
Σ
g+): A cationiccore from helium cluster ionization. Journal of Chemical Physics, 125. 164304.
156. Sebastianelli, F., Bodo, E., Baccarelli, I., Paola, D. C., Gianturco, F. A. & Yurtsever, M. (2006) Microsolvation of Li+ in bosonic helium clusters. I: Many Body
effects on the structures of the small aggregates. Computational Materials Science, 35. 261- 267.
157. Spezia, R., Duvail, M., Vitorge, P., Cartailler, T., Tortajada, J., Chillemi, G., D’Angelo, P. & Gaigeot, M. P. (2006) A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co2+. J Phys Chem A Mol Spectrosc Kinet Environ Gen Theory, 110. 13081 - 8.
158. Sterpone, F., Pierleoni, C., Briganti, G. & Marchi, M. (2006). Structure and dynamics of hydrogen bonds in the interface of a C12E6 spherical micelle in water solution: A MD study at various temperatures. J. Phys. Chem. B. 110, 18254-18261.
159. Stringano, G., Pascazio, G. & Verzicco, R. (2006). Turbulent thermal convection over grooved plates. Journal of Fluid Mechanics, 557, 307 - 336. 160. Telega, S. & Gianturco, F. A. (2006) Electron-Molecule scattering in gases at very low energies: a comparison of theory and experiment for the nitrogen (1
Σ
g+)
target. Mol . Phys. 104. 3147 - 3154.
161. Telega, S. & Gianturco, F. A. (2006) Modelling electron-N2 scattering in the resonant region: Integral cross-sections from space-fixed coupled channel calculations. European Physical Journal D, 38. 495 - 500.
162. Willner, K. & Gianturco, F. A. (2006) Low-energy expansion of the Jost function for long-range potentials. Phys. Rev. A, 74 052715.
163. Xu, A., Gonnella, G. & Lamura, A. (2006). Morphologies and flow patterns in quenching of lamellar systems with shear. Phys. Rev. E, 74 011505. 164. Yurtsever, E., Sebastianelli, F. & Gianturco, F. A. (2006) Fragmentation dynamics of Ne3+ clusters: A classical trajectory study. Computational Materials
Science, 35. 163 - 168.
165. Zazza, C., Grandi, A., Bencivenni, L. & Aschi, M. (2006) On the performance of gradient-corrected approximation functionals and polarizable continuum model in the study of 1,2,3-triazine in water. Journal of Molecular Structure: THEOCHEM J. Mol. Struct. THEOCHEM, 764. 87 - 93.
166. Zazza, C., Amadei, A., Sanna, N., Grandi, A., Chillemi, G., Di Nola, A., D’Abramo, M. & Aschi, M. (2006) Theoretical modeling of the valence UV spectra of 1,2, 3-triazine and uracil in solution. Phys. Chem. Chem. Phys. 8. 1385 - 93.
167. Zazza, C., Aschi, M. & Palma, A. (2006). On the formation of horseradish peroxidase compound i at high ph: new insights from ab initio molecular dynamics. Chem. Phys. Lett., 428(1-3), 152 - 156.
2005
168. Acebron, J.A. & Spigler, R. (2005). Probabilistic and quasi-probabilistic domain decomposition methods for linear elliptic BV problems, in MASCOT04, Proc.s of MASCOT04 - 4th Meeting in Applied Scientific Computing and Tools. Grid Generation, Approximation and Visualization, Florence - Italy, November 25-27, 2004, Ed. by C. Conti, F. Pistella and R.M. Spitaleri, IMACS Series in Comput. and Appl. Math., Vol. 9, 2005, pp. 1 - 10.
169. Acebron, J. A. & Spigler, R. (2005). Fast simulations of stochastic dynamical systems. J. Comput. Phys., 208(1), 106 - 115.
170. Acebron, J. A., Busico, M. P., Lanucara, P. & Spigler, R. (2005). Probabilistically induced domain decomposition methods for elliptic boundary-value problems. J. Comput. Phys., 210(2), 421 - 438.
171. Alessandri, M., Piagge, R., Alberici, S., Bellandi, E., Caniatti, M., Ghidini, G., Modelli, A., Pavia, G., Ravizza, E., Sebastiani, A., Wiemer, C., Spiga, S., Fanciulli, M., Cadelano, E., Lopez, G. M., & Fiorentini, V. (2005). High-k materials in FLASH memories. Invited Paper in Physics and Technology of High-k Gate
Dielectric III, ECS Trans. 1, Electrochemical Society, Pennington.
172. Amati, G., Massaioli, F., Gonnella, G., Aiguo, X. U. & Lamura, A. (2005). Three-dimensional Lattice Boltzmann Model results for complex fluids ordering. Int. J. Mod. Phys. C, 16(12), 1819 - 1830.
173. Amati, G., Koal, K., Massaioli, F., Sreenivasan, K. R. & Verzicco, R. (2005). Turbulent thermal convection at high Rayleigh numbers for a Boussinesq fluid of constant Prandtl number. Physics of Fluids, 17(12), 1- 4.
174. Baccarelli, I., Gianturco, F. A., Gonzalez-Lezana, T., Delgado-Barrio, G., Miret-Artes, S. & Villarreal, P. (2005) A complete configurational study for the bound states of Ne trimers. J Chem Phys, 122. 84313.
175. Baccarelli, I., Gianturco, F. A., Gonzalez-Lezana, T., Delgado-Barrio, G., Miret-Artes, S. & Villarreal, P. (2005) Bound-state energies in argon trimers via a variational expansion: the effects from many-body corrections. J Chem Phys, 122. 144319.
176. Baciocchi, E., Bietti, M., Gerini, M. F. & Lanzalunga, O. (2005) Electron-transfer mechanism in the N-demethylation of N,N-dimethylanilines by the phthalimide- N-oxyl radical. J Org Chem, 70. 5144 - 9.
177. Bernardini, F., & Colombo, L. (2005). Interaction of doping impurities with the 30° partial dislocations in SiC: An ab initio investigation. Phys. Rev. B 72, 085215.
178. Boccuto, A., Pacelli, G., Recchioni, M. C. & Zirilli, F. (2005). Spectral concentration phenomena for the laplace operator with the dirichlet boundary condition on a cavity. R. Soc. Edinburgh Proc. A, 135(3), 513 - 535.
180. Bodo, E., Sebastianelli, F., Gianturco, F. A. & Pino, I. (2005) Microsolvation of LiH+ in helium clusters: Many-body effects and additivity models for the interaction forces. Journal of Physical Chemistry A, 109. 4252 - 4260.
181. Bodo, E., Gianturco, F. A., Yurtsever, E. & Yurtsever, M. (2005) Neutral and ionic dopants in helium clusters: Interaction forces for the Li2 (a3
Σ
u+)-He and
Li2+ (X2
Σ
g+)-He complexes. Molecular Physics, 103. 3223 - 3231.
182. Bonera, E., Scarel, G., Fanciulli, M., Delugas, P. & Fiorentini, V. (2005). Dielectric properties of high-k oxides: theory and experiment for Lu2O3. Phys. Rev. Lett., 94, 027602.
183. Chillemi, G., Barone, V., D’Angelo, P., Mancini, G., Persson, I. & Sanna, N. (2005) Computational evidence for a variable first shell coordination of the cadmium(II) ion in aqueous solution. J. Phys. Chem. B, 109. 9186 - 9193.
184. Chillemi, G., Fiorani, P., Castelli, S., Bruselles, A., Benedetti, P. & Desideri, A. (2005) Effect on DNA relaxation of the single Thr718Ala mutation in human topoisomerase I: a functional and molecular dynamics study. Nucleic Acids Res, 33. 3339 - 50.
185. Cogoni, M., Mattoni, A., Uberuaga, B. P., Voter, A. F. & Colombo, L. (2005). Atomistic study of the dissolution of small boron interstitial clusters in c-Si. Appl. Phys. Lett., 87, 191912.
186. Cogoni, M., Uberuaga, B. P., Voter, A. F. & Colombo, L. (2005). Diffusion of small self-interstitial clusters in silicon: temperature-accelerated tight-binding molecular dynamics simulations. Phys. Rev. B, 71, 121203(R).
187. Colombo, L. (2005). Tight-binding molecular dynamics: a primer. Riv. Nuovo Cimento Soc. Ital. Fis., 28(10), 1 - 59.
188. Dalla Cort, A., Mandolini, L. & Schiaffino, L. (2005) Exclusive transition state stabilization in the supramolecular catalysis of Diels-Alder reaction by a uranyl salophen complex. Chem Commun (Camb), . 3867 - 9.
189. D’Angelo, P., Chillemi, G., Barone, V., Mancini, G., Sanna, N. & Persson, I. (2005) Experimental evidence for a variable first coordination shell of the cadmium(II) ion in aqueous, dimethyl sulfoxide, and N,N ‘-dimethylpropyleneurea solution. J. Phys. Chem. B, 109. 9178 - 9185.
190. D’Angelo, P., Pacello, F., Mancini, G., Proux, O., Hazemann, J. L., Desideri, A. & Battistoni, A. (2005) X-ray absorption investigation of a unique protein domain able to bind both copper(I) and copper(II) at adjacent sites of the N-terminus of Haemophilus ducreyi Cu,Zn superoxide dismutase. IN Biochemistry, 44.
13144 - 50.
191. De Angelis, E., Casciola, C. M., Benzi, R. & Piva, R. (2005). Homogenous isotropic turbulence in dilute polymers. J. Fluid Mech., 531, 1 - 10.
192. De Lara-Castells, M. P., Lopez-Duran, D., Delgado-Barrio, G., Villarreal, P., Di Paola, C., Gianturco, F. A. & Jellinek, J. (2005) Energies and density distributions of (4He)
N clusters doped with Br2(X): A Hartree-like approach. IN Physical Review A - Atomic, Molecular, and Optical Physics, 71. 1 - 10.
193. Delugas, P., Fiorentini, V. & Filippetti, A. (2005). Dielectric properties and long-wavelength optical modes of the high-k oxide LaAlO3. Phys. Rev. B, 71 134302.
194. Desideri, A., Cavallari, M., Falconi, M. & Ferrario, M. (2005) Molecular Dynamics Simulations of the Trp Repressor-DNA complex and the AV77 Mutant. Computer Physics Communication, 169. 130 - 134.
195. Di Paola, C., Gianturco, F. A., Lopez-Duran, D., De Lara-Castells, M. P., Delgado-Barrio, G., Villarreal, P. & Jellinek, J. (2005) Br2(X) microsolvation in helium clusters: Effect of the interaction on the quantum solvent density distribution. ChemPhysChem, 6. 1348 - 1356.
196. Di Paola, C. & Gianturco, F. A. (2005) Microsolvation of neutral dopants in small He clusters: Relative locations of Li and Na atoms. European Physical Journal D, 35. 513 - 520.
197. Fatone, L., Recchioni, M. C., Scoccia, A. & Zirilli, F. (2005). Direct and inverse acoustic scattering problems involving smart obstacles. J Inverse Ill Posed Probl, 13(3-6), 247 - 257.
198. Fatone, L., Recchioni, M. C., Scoccia, A. & Zirilli, F. (2005). The behavior of smart obstacles in electromagnetic scattering: mathematical models as optimal control problems. Appl. Comput. Electromagn. Soc. J, 20(2), 119 - 127.
199. Filippetti, A. & Fiorentini, V. (2005). Coexistence of ionic and metallic bonding in noble-metal oxides. Phys. Rev. B, 72 035128.
200. Filippetti, A. & Fiorentini, V. (2005). Magnetic ordering in CuO from first-principles: a cuprate antiferromagnet with fully three-dimensional exchange interactions. Phys. Rev. Lett. 95, 086405.
201. Frank, P., Benfatto, M., Szilagyi, R. K., D’Angelo, P., Della Longa, S. & Hodgson, K. O. (2005) The solution structure of [Cu(aq)]2+ and its implications for
rack-induced bonding in blue copper protein active sites. Inorg. Chem. 44. 1922 - 1933.
202. Gianturco, F. A., Gonzalez-Lezana, T., Delgado-Barrio, G. & Villarreal, P. (2005) The binding of 4He and 3He to a hydrogen molecule: A computational study
for pH2 and oH2. Journal of Chemical Physics, 122,m 1- 5.
203. Gianturco, F. A., Nichols, P., Gibson, T. L. & Lucchese, R. R. (2005) Metastable trapping of low-energy positrons by cubane: A computational experiment. Physical Review A - Atomic, Molecular, and Optical Physics, 72. 1 - 11.
204. Gianturco, F. A., Lucchese, R. R., Langer, J., Martin, I., Stano, M., Karwasz, G. & Illenberger, E. (2005) Modelling electron-induced processes in “condensed” formic acid: Resonant states of (HCOOH)2- at low energies. European Physical Journal D, 35. 417 - 428.
206. Ippolito, M., Mattoni, A., Colombo, L. & Cleri, F. (2005). Fracture toughness of nanostructured silicon carbide. Appl. Phys. Lett., 87 14912.
207. Lopez, G. M., Fiorentini, V., Impellizzeri, G., Mirabella, S. & Napolitani, E. (2005). Fluorine in Si: native-defect complexes and the suppression of impurity diffusion. Phys. Rev. B, 72 045219.
208. Irrera, S. & Gianturco, F. A. (2005) Vibrational excitation of CF4 by electron impact: A computational analysis. New Journal of Physics, 7. 1 - 12. 209. Maragliano, L., Falconi, M., Sergi, A., Cioni, P., Castelli, S., Lania, A., Stroppolo, M. E., Strambini, G., Ferrario, M. & Desideri, A. (2005) Experimental and simulative dissociation of dimeric Cu,Zn superoxide dismutase doubly mutated at the intersubunit surface. Biophys J, 88. 2875 - 82.
210. Mattoni, A., Colombo, L. & Cleri, F. (2005). Atomic scale origin of crack resistance in brittle fracture. Phys. Rev. Lett., 95, 115501.
211. Meloni, S., Rosati, M., Federico, A., Ferraro, L., Mattoni, A. & Colombo, L. (2005). Computational materials science application programming interface (cmsapi): a tool for developing applications for atomistic simulations. Comp. Phys. Comm., 169(1-3), 462 - 466.
212. Meloni, S., Palma, A., Kahn, A., Schwartz, J. & Car, R. (2005). Molecular and solid-state aluminium (8-hydroxy-quinoline) interaction with magnesium: a first-principles study. J Appl. Phys., 98(2), 1-8.
213. Morozzo Della Rocca, B., Miniero, D. V., Tasco, G., Dolce, V., Falconi, M., Ludovico, A., Cappello, A. R., Sanchez, P., Stipani, I., Casadio, R., Desideri, A. & Palmieri, F. (2005) Substrate-induced conformational changes of the mitochondrial oxoglutarate carrier: a spectroscopic and molecular modelling study.
Mol Membr Biol, 22. 443 - 52.
214. Nishimura, T. & Gianturco, F. A. (2005) Enhanced positron annihilation in small gaseous hydrocarbons: Threshold effects from symmetric C-H bond deformations. Physical Review A - Atomic, Molecular, and Optical Physics, 72. 1 - 11.
215. Nishimura, T. & Gianturco, F. A. (2005) The dominant “heating” mode: Bending excitation of water molecules by low-energy positron impact. European Physical Journal D, 33. 221 - 228.
216. Paciorri, R., Bonfiglioli, A., Di Mascio, A. & Favini, B. (2005). RANS simulations of a junction flow. Int. J. Comput. Fluid Dyn., 19(2), 179 - 189. 217. Paciorri R., Bonfiglioli A., Di Mascio A. (2005). RANS simulations of a junction flow. Journal of Computational fluid dynamics, 19(2).
218. Palma, A. & Alavi, A. (2005). An ab initio study of titanium tetra-iso-propoxide (ttip) adsorption mechanism on a Si(1 0 0) surface. Comput Mater Sci, 33(1- 3), 244 - 249.
219. Paola, D. C., Sebastianelli, F., Bodo, E., Baccarelli, I., Gianturco, F. A. & Yurtsever, M. (2005) Microsolvation of Li+ in Small He Clusters. Li+Hen Species from Classical and Quantum Calculations. J. Chem. Theory and Comp. 1. 1045 - 1054.
220. Roscioni, O. M., D’Angelo, P., Chillemi, G., Della Longa, S. & Benfatto, M. (2005) Quantitative analysis of XANES spectra of disordered systems based on molecular dynamics. J Synchrotron Radiat, 12. 75 - 9.
221. Ruggiero, V., Lanucara, P., Busico, M.P., Caserta, A. & Firmani, B. (2005) Numerical Modelling of the Ground Motion: A Parallel Approach for Finite Element Methods. Applied and Industrial Mathematics in Italy. World Scientific, 487 - 495.
222. Sabin Del Valle, J. A. & Gianturco, F. A. (2005) Collisional ‘heating’ of molecular rotations by positron impact: A computational analysis of the quantum dynamics. IN Physical Chemistry Chemical Physics, 7. 318 - 325.
223. Sabin Del Valle, J. A., Bodo, E. & Gianturco, F. A. (2005) Rotational cooling of molecular gases by positron impact at vanishing collision energies. Journal of Physics B: Atomic, Molecular and Optical Physics, 38. 2069 - 2077.
224. Sanna, N., Chillemi, G., Grandi, A., Castelli, S., Desideri, A. & Barone, V. (2005) New hints on the Ph-driven tautomeric equilibria of the topotecan anticancer drug in aqueous solutions from an integrated spectroscopic and quantum-mechanical approach. J. Am. Chem. Soc. 127. 15429 - 36.
225. Sannino, G., Carillo, A., Artale, V., Ruggiero, V. & Lanucara, P. (2005) Flow regimes study within the Strait of Gibraltar using a high-performance numerical model. Il nuovo cimento. 28. 97 - 104.
226. Sanz, C., Bodo, E. & Gianturco, F. A. (2005) Energetics and structure of the bound states in a lithium complex: The (LiH2)+ electronic ground state.
Chemical Physics, 314. 135 - 142.
227. Satta, A., Albertazzi, E., Lulli, G. & Colombo, L. (2005). Ab initio structures of AsmV complexes and the simulation of rutherford backscattering channeling spectra in heavily as-doped crystalline silicon. Phys. Rev. B, 72, 235206.
228. Scifoni, E., Bodo, E. & Gianturco, F. A. (2005) Ionic reactions in He nanodroplets: The [LiHHe]+ complex and its possible energy pathways into products from ab initio calculations. Journal of Chemical Physics, 122. 1 - 10.
229. Spoliti, M., Perrone, G., Bencivenni, L., Pieretti, A., Grandi, A. & Ramondo, F. (2005) Computational and vibrational spectroscopy study of the microclusters of C2 symmetry urea molecule in the 1A electronic ground state IN Journal of Molecular Structure: THEOCHEM, 756. 113 - 126.
230. Telega, S. & Gianturco, F. A. (2005) Vibrational inelastic electron-H2 scattering revisited: numerically converged coupled-channels space frame calculations with model interactions. European Physical Journal D, 36. 271 - 280.
231. Volpe, M., Zollo, G. & Colombo, L. (2005). Structural, electronic, and energetic properties of small self-interstitial clusters in GaAs by tight-binding molecular dynamics. Phys. Rev. B, 71, 075207.
