Sfoglia per Autore
1/Z expansion, correlation energy, and shannon entropy of heavy atoms in nonrelativistic limit
file da validare1998-01-01 Grassi, Antonio; Lombardo, Giuseppe Marcello; March, Nh; Pucci, R.
Quantum mechanical studies of organometallic materials containing the Se-Te bond
file da validare1998-01-01 Grassi, Antonio; Irgolic, K. J.; Lombardo, Giuseppe Marcello; Pappalardo, G. C.
Mesomeric and pi-moments in some hetero-conjugated compounds
file da validare1998-01-01 Lumbroso, H; Amato, Maria Emanuela; Lombardo, Giuseppe Marcello; Grassi, Antonio
The quantitative analysis of NOE in the rotatine frame: HR-NMR techniques combined with MD simulations in the case of the host-guest complexes with Cyclodextrins
file da validare1999-01-01 Amato, Maria Emanuela; Lombardo, Giuseppe Marcello; Pappalardo, G.
Derivation of force field parameters, and force field and quantum mechanical studies of layered alpha- and gamma-zirconium phosphates
file da validare1999-01-01 Alberti, G; Grassi, Antonio; Lombardo, Giuseppe Marcello; Pappalardo, Gc; Vivani, R.
Molecular Modeling and Large-Angle X-ray Scattering Studies of the Structure of Semicrystalline Poly[bis(phenoxy)phosphazene]
file da validare1999-01-01 Caminiti, R; Gleria, M; Lipkowitz, K. B.; Lombardo, Giuseppe Marcello; Pappalardo, G. C.
Discretization of unknown functions: A new method to solve partial differential equations with mixed boundary conditions
file da validare1999-01-01 Grassi, Antonio; Lombardo, Giuseppe Marcello; Raudino, Antonio
Structural features and Molecular assembly of Amorphous Phosphazenic materials in the bulk. Combined theoretical (Molecular Dinamics, MD) and Experimantal (Energy Dispersive X-Ray Scattering, EDXD) techniques; tris(2,2’-dioxy-1,1’-binaphthyl)cyclotriphosphazene
file da validare2001-01-01 Amato, Maria Emanuela; Caminiti, R; CARRIEDO G., A; GARSA ALONSO F., J; GARCA ALVAREZ J., L; Lombardo, Giuseppe Marcello; Pappalardo, G. C.
Bond-order, stretched chemical bonds and electron correlation
file da validare2001-01-01 Angilella, Giuseppe Gioacchino Neil; Grassi, Antonio; Lombardo, Giuseppe Marcello; MARCH N., H; Pucci, R.
Structural Features and Molecular Assembly of Amorphous Phosphazenic Materials in the Bulk - Combined Theoretical and Experimental Techniques: Tris-(2,2-dioxy-1,1-binaphthyl)cyclotriphosphazene
file da validare2001-01-01 Amato, Maria Emanuela; Caminiti, R; Carriedo, G. A.; GARCIA ALONSO, F. J.; GARCIA ALVAREZ, J. L.; Lombardo, Giuseppe Marcello; Pappalardo, G. C.
Modeling and Analysis of the X-ray Powder Diffraction Structure of gamma-Zirconium Phosphates Pillared with Butyl Chains through Molecular Dynamics Simulations
file da validare2002-01-01 Alberti, G; Lombardo, Giuseppe Marcello; Pappalardo, G. C.; Vivani, R.
Elucidation of the Chiral Recognition Mechanism of Cinchona Alkaloid Carbamate-type Receptors for 3,5-Dinitrobenzoyl Amino Acids
file da validare2002-01-01 Maier, N. M.; Schefzick, S; Lombardo, Giuseppe Marcello; Feliz, M; Rissanen, K; Lindner, W; Lipkowitz, K. B.
Stereochemistry in solution of spiro-2,2'-dioxybiphenyl-cyclotriphosphazenes: an NMR spectroscopic study combined with molecular dynamics simulations
file da validare2002-01-01 Amato, Maria Emanuela; Carriedo, G. A.; GARCIA ALONSO, F. J.; GARCIA ALVAREZ, J. L.; Lombardo, Giuseppe Marcello; Pappalardo, G. C.
MOLECULAR DYNAMICS (MD) AND POWDER X-RAY DIFFRACTION (XRD) COMBINED STUDY OF THE SOLID-STATE STRUCTURE OF LOW CRYSTALLINE MIXED-METAL (Cu, Zn, Al) LAYERED DOUBLE HYDROXYDES (LDHs)
file da validare2004-01-01 U., COSTANTINO U; Lombardo, Giuseppe Marcello; Marmottini, F; P. A. P. P. A. L. A. R. D. O. G., C.; Punzo, Francesco; Vivani, R.
“Dissociation energies in polyatomic molecules and metal clusters”
file da validare2004-01-01 Forte, Giuseppe; Lombardo, Giuseppe Marcello; Angilella, Giuseppe Gioacchino Neil; Pucci, R; MARCH N., H; Grassi, Antonio
Molecular Dynamics (MD) Simulations and Large-Angle X-ray Scattering (LAXS) Studies of the Solid-State Structure and Assembly of Isotactic (R)-Poly(2,2-dioxy-1,1-binaphthyl-)phosphazene in the Bulk State and in the Cast Film
file da validare2004-01-01 Carriedo, G. A.; ALONSO GARCIA, F. J.; ALVAREZ GARCIA, J. L.; Lombardo, Giuseppe Marcello; Pappalardo, G. C.; Punzo, Francesco
Molecular Modeling of Interactions between L-Lysine and a Hydroxylated Quartz Surface
file da validare2004-01-01 Gambino, Gl; Lombardo, Giuseppe Marcello; Grassi, Antonio; Marletta, Giovanni
Equilibrium geometries of low-lying isomers of some Li clusters, within Hartree-Fock theory plus bond order or MP2 correlation corrections
2004-01-01 Grassi, Antonio; Lombardo, Giuseppe Marcello; Angilella, Giuseppe Gioacchino Neil; March, N. H.; Pucci, R.
Stretched chemical bonds in Si6H6: a transition from ring currents to localized pi-electrons?
2004-01-01 Grassi, Antonio; Lombardo, Giuseppe Marcello; Pucci, R; Angilella, Giuseppe Gioacchino Neil; Bartha, F; March, N. H.
A novel approach for direct modelling of the XRPD spectrum using MD simulation technique: application to the study of calcinated Layer Double Hydroxides
file da validare2005-01-01 Costantino, F; Costantino, U; Lombardo, Giuseppe Marcello; Pappalardo, G. C.; Punzo, Francesco; Sisani, M.
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