Search Results - "Maschio, L."

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4 by De La Pierre, M., Orlando, R., Maschio, L., Doll, K., Ugliengo, P., Dovesi, R.

“…The performance of six different density functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in describing the infrared spectrum of forsterite, a…”
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Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods by Dovesi, R, Kirtman, B, Maschio, L, Maul, J, Pascale, F, Rérat, M

“…Three alternative strategies for the calculation of the IR intensity of crystalline systems, as determined by Born charges, have been implemented in the…”
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Representation of the virtual space in extended systems - a correlation energy convergence study by Hansen, A. S., Baardsen, G., Rebolini, E., Maschio, L., Pedersen, T. B.

“…We present an investigation of the convergence behaviour of the local second-order Møller-Plesset perturbation theory (MP2) correlation energy toward the…”
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Doping the permanent magnet CeFe11Ti with Co and Ni using ab-initio density functional methods by Dasmahapatra, A., Martinez-Casado, R., Romero-Muñiz, C., Sgroi, M.F., Ferrari, A.M., Maschio, L.

“…High performance magnets are valuable in the light of the modern energy crunch in the world primarily because of their applicability in electric motor…”
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Active extension in Val d'Agri area, Southern Apennines, Italy: implications for the geometry of the seismogenic belt by Maschio, L., Ferranti, L., Burrato, P.

“…Integration of geologic, geomorphologic and seismologic data sets is used to reconstruct the recent tectonic evolution and active deformation pattern in the…”
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A post-Hartree-Fock study of pressure-induced phase transitions in solid nitrogen: the case of the α, γ, and ε low-pressure phases by Erba, A, Maschio, L, Salustro, S, Casassa, S

“…We have performed fully periodic ab initio post-Hartree-Fock calculations on three low-temperature molecular phases of solid nitrogen, namely α, γ, and ε. The…”
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Holocene activity of the Scilla Fault, Southern Calabria: Insights from coastal morphological and structural investigations by Ferranti, L., Monaco, C., Morelli, D., Antonioli, F., Maschio, L.

“…Integration of on-land and offshore geomorphological and structural investigations coupled to extensive radiometric dating of co-seismically uplifted Holocene…”
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Detecting young, slow-slipping active faults by geologic and multidisciplinary high-resolution geophysical investigations: A case study from the Apennine seismic belt, Italy by Improta, L., Ferranti, L., De Martini, P. M., Piscitelli, S., Bruno, P. P., Burrato, P., Civico, R., Giocoli, A., Iorio, M., D'Addezio, G., Maschio, L.

“…The Southern Apennines range of Italy presents significant challenges for active fault detection due to the complex structural setting inherited from previous…”
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Periodic quantum mechanical simulation of the He-MgO(100) interaction potential by Martinez-Casado, R, Mallia, G, Usvyat, D, Maschio, L, Casassa, S, Schütz, M, Harrison, N M

“…He-atom scattering is a well established and valuable tool for investigating surface structure. The correct interpretation of the experimental data requires an…”
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Melatonin and IL‐25 modulate apoptosis and angiogenesis mediators in metastatic (CF‐41) and non‐metastatic (CMT‐U229) canine mammary tumour cells by Gelaleti, G. B., Borin, T. F., Maschio‐Signorini, L. B., Moschetta, M. G., Hellmén, E., Viloria‐Petit, A. M., Zuccari, D. A. P. C.

“…Background Melatonin has oncostatic actions and IL‐25 is active in inflammatory processes that induce apoptosis in tumor cells Aim The aim of this study was to…”
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On the Stability of Dititanate Nanotubes: A Density Functional Theory Study by Ferrari, Anna M, Lessio, M, Szieberth, D, Maschio, L

“…Nanotubes having the H2Ti2O5 stoichiometry have been studied by DFT methods in the diameter of ∼20−60 Å. Dititanate nanotubes have been found to be more stable…”
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Short-Term Antiandrogen Flutamide Treatment Causes Structural Alterations in Somatic Cells Associated with Premature Detachment of Spermatids in the Testis of Pubertal and Adult Guinea Pigs by Maschio, LR, Cordeiro, RS, Taboga, SR, Góes, RM

“…In spite of widespread application of flutamide in the endocrine therapies of young and adult patients, the side effects of this antiandrogen on…”
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Computational aspects of a local-MP2 treatment of electron correlation in periodic systems: SiC vs BeS by Pisani, C., Capecchi, G., Casassa, S., Maschio, L.

“…Some aspects of the computational problems that are encountered with a local-correlation MP2 treatment of periodic systems are presented, taking as an example…”
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Quasi-periodic ab initio models in material science: the case of oxygen-deficient centers in optical fibers by Pisani, C., Busso, M., Lopez-Gejo, F., Casassa, S., Maschio, L.

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P62. Effectiveness of melatonin, IL-25 and siRNA IL-17B in growth control of breast cancer cell lines by Bottaro Gelaleti, G, Leonel, C, Perassi-Jardim, BV, Ferreira, LC, Moschetta, MG, Borin, TF, Maschio, LB, Martins, GR, Viloria-Petit, AM, Zuccari, DAPC

“…Interleukin (IL)-25, a cytokine active in inflammatory processes and production of proinflammatory cytokines, is secreted by mammary epithelial non-malignant…”
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Pressure-induced transitions in solid nitrogen: Role of dispersive interactions by Erba, A., Maschio, L., Pisani, C., Casassa, S.

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Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree–Fock/Kohn–Sham Scheme by Rérat, Michel, Maschio, Lorenzo, Kirtman, Bernard, Civalleri, Bartolomeo, Dovesi, Roberto

“…The electronic second harmonic generation (SHG) tensor, d, of crystalline urea and potassium dihydrogen phosphate (KDP) is evaluated as a function of frequency…”
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Geological constraints for earthquake faulting studies in the Colfiorito area (central Italy) by CELLO, Giuseppe, DEIANA, Giovanni, FERELLI, Luca, MARCHEGIANI, Leonardo, MASCHIO, Laura, MAZZOLI, Stefano, MICHETTI, Alessandro, SERVA, Leonello, TONDI, Emanuele, VITTORI, Tiziano

“…On September 26, 1997, at 00.33 h(GMT), a Mw 5.7 earthquake occurred in the axial zone of theUmbria-Marche Apennines of central Italy, in the Colfiorito basin…”
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The infrared spectrum of spessartine Mn3Al2Si3O12: An ab initio all electron simulation with five different functionals (LDA, PBE, PBESOL, B3LYP and PBE0) by Maschio, L., Ferrabone, M., Meyer, A., Garza, J., Dovesi, R.

“…[Display omitted] ► Calculation of IR intensities of spessartine, a complex system (large primitive cell and high symmetry). ► Calculation of the full…”
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Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals by Salustro, Simone, Maschio, Lorenzo, Kirtman, Bernard, Rérat, Michel, Dovesi, Roberto

“…Open shell singlet di- and multiradicals are of great importance in the framework of developing organic materials with enhanced nonlinear optical properties…”
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