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Mostrati risultati da 21 a 40 di 80
Titolo Data di pubblicazione Autore(i) File
Mesomeric and pi-moments in some hetero-conjugated compounds 1-gen-1998 Lumbroso, H; Amato, Maria Emanuela; Lombardo, Giuseppe Marcello; Grassi, Antonio file da validare
1/Z expansion, correlation energy, and shannon entropy of heavy atoms in nonrelativistic limit 1-gen-1998 Grassi, Antonio; Lombardo, Giuseppe Marcello; March, Nh; Pucci, R. file da validare
Derivation of force field parameters, and force field and quantum mechanical studies of layered alpha- and gamma-zirconium phosphates 1-gen-1999 Alberti, G; Grassi, Antonio; Lombardo, Giuseppe Marcello; Pappalardo, Gc; Vivani, R.
Discretization of unknown functions: A new method to solve partial differential equations with mixed boundary conditions 1-gen-1999 Grassi, Antonio; Lombardo, Giuseppe Marcello; Raudino, Antonio file da validare
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 1-gen-1999 Amato, Maria Emanuela; Lombardo, Giuseppe Marcello; Pappalardo, G. file da validare
Molecular Modeling and Large-Angle X-ray Scattering Studies of the Structure of Semicrystalline Poly[bis(phenoxy)phosphazene] 1-gen-1999 Caminiti, R; Gleria, M; Lipkowitz, K. B.; Lombardo, Giuseppe Marcello; Pappalardo, G. C.
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 1-gen-2001 Amato, Maria Emanuela; Caminiti, R; Carriedo, G. A.; Garcia Alonso, F. J.; Garcia Alvarez, J. L.; Lombardo, Giuseppe Marcello; Pappalardo, G. C.
Bond-order, stretched chemical bonds and electron correlation 1-gen-2001 Angilella, Giuseppe Gioacchino Neil; Grassi, Antonio; Lombardo, Giuseppe Marcello; MARCH N., H; Pucci, R. file da validare
Elucidation of the Chiral Recognition Mechanism of Cinchona Alkaloid Carbamate-type Receptors for 3,5-Dinitrobenzoyl Amino Acids 1-gen-2002 Maier, N. M.; Schefzick, S; Lombardo, Giuseppe Marcello; Feliz, M; Rissanen, K; Lindner, W; Lipkowitz, K. B.
Modeling and Analysis of the X-ray Powder Diffraction Structure of gamma-Zirconium Phosphates Pillared with Butyl Chains through Molecular Dynamics Simulations 1-gen-2002 Alberti, G; Lombardo, Giuseppe Marcello; Pappalardo, G. C.; Vivani, R.
Stereochemistry in solution of spiro-2,2'-dioxybiphenyl-cyclotriphosphazenes: an NMR spectroscopic study combined with molecular dynamics simulations 1-gen-2002 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) 1-gen-2004 U., COSTANTINO U; Lombardo, Giuseppe Marcello; Marmottini, F; P. A. P. P. A. L. A. R. D. O. G., C.; Punzo, Francesco; Vivani, R. file da validare
Stretched chemical bonds in Si6H6: a transition from ring currents to localized pi-electrons? 1-gen-2004 Grassi, Antonio; Lombardo, Giuseppe Marcello; Pucci, R; Angilella, Giuseppe Gioacchino Neil; Bartha, F; March, N. H.
“Dissociation energies in polyatomic molecules and metal clusters” 1-gen-2004 Forte, Giuseppe; Lombardo, Giuseppe Marcello; Angilella, Giuseppe Gioacchino Neil; Pucci, R; MARCH N., H; Grassi, Antonio file da validare
Molecular Modeling of Interactions between L-Lysine and a Hydroxylated Quartz Surface 1-gen-2004 Gambino, Gl; Lombardo, Giuseppe Marcello; Grassi, Antonio; Marletta, Giovanni
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 1-gen-2004 Carriedo, G. A.; Alonso Garcia, F. J.; Alvarez Garcia, J. L.; Lombardo, Giuseppe Marcello; Pappalardo, G. C.; Punzo, Francesco
Equilibrium geometries of low-lying isomers of some Li clusters, within Hartree-Fock theory plus bond order or MP2 correlation corrections 1-gen-2004 Grassi, Antonio; Lombardo, Giuseppe Marcello; Angilella, Giuseppe Gioacchino Neil; March, N. H.; Pucci, R.
A novel Integrated X-ray powder diffraction (XRPD) and molecular dynamics (MD)approach for modelling mixed-metal (Zn, Al)Layer Double Hydroxides (LDHs) 1-gen-2005 Lombardo, Giuseppe Marcello; Pappalardo, G. C.; Punzo, Francesco; Costantino, F; Costantino, U; Sisani, M. file da validare
A novel integrated X-ray powder diffraction (XRPD) and molecular dynamics (MD) approach for modelling mixed-metal (Zn, Al) layered double hydroxides (LDHs) 1-gen-2005 Lombardo, Gm; Pappalardo, Gc; Punzo, F; Costantino, Francesco; Costantino, U
A novel approach for direct modelling of the XRPD spectrum using MD simulation technique: application to the study of calcinated Layer Double Hydroxides 1-gen-2005 Costantino, F; Costantino, U; Lombardo, Giuseppe Marcello; Pappalardo, G. C.; Punzo, Francesco; Sisani, M. file da validare
Mostrati risultati da 21 a 40 di 80
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