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A novel integrated X-ray powder diffraction (XRPD) and molecular dynamics (MD) approach for modelling mixed-metal (Zn, Al) layered double hydroxides (LDHs)
2005-01-01 Lombardo, Gm; Pappalardo, Gc; Punzo, F; Costantino, Francesco; Costantino, U
Novel Integrated X-ray Diffraction and Molecular Dynamics Approaches for Structure Analysis
file da validare2006-01-01 Lombardo, Giuseppe Marcello; Pappalardo, G. C.; Costantino, F; Costantino, U; Sisani, M.
Correlation energies, molucular dissociation energies, and heats of formation within the Bond-Order correlation approach
file da validare2006-01-01 Forte, Giuseppe; Grassi, Antonio; Lombardo, Giuseppe Marcello; Angilella, Giuseppe Gioacchino Neil; Pucci, R; March, N. H.
Bond-order correlation energies for small Si-containing molecules compared with ab initio results from low-order Møller–Plesset perturbation theory
2006-01-01 Grassi, Antonio; Lombardo, Giuseppe Marcello; Forte, Giuseppe; Angilella, Giuseppe Gioacchino Neil; Pucci, R; March, N. H.
Bond-Order Correlation Energy: a simple approach to obtain molecular dissociation energies and molecular heats of formation
file da validare2006-01-01 Forte, Giuseppe; Grassi, Antonio; Lombardo, Giuseppe Marcello; Angilella, Giuseppe Gioacchino Neil; Pucci, R; March, N. H.
Equilibrium molecular energies used to obtain molecular dissociation energies and heats of formation within the bond-order correlation approach
2006-01-01 Grassi, Antonio; Lombardo, Giuseppe Marcello; Forte, Giuseppe; Angilella, Giuseppe Gioacchino Neil; Pucci, R; March, Nh
THERMAL EFFECTS ON MIXED METAL (ZN/AL) LAYERED DOUBLE HYDROXIDES (LDHS): DIRECT MODELLING OF THE X-RAY POWDER DIFFRACTION (XRPD) LINE-SHAPE THROUGTH MOLECULAR DYNAMICS (MD) SIMULATIONS
file da validare2006-01-01 Lombardo, Giuseppe Marcello; Pappalardo, G. C.; Costantino, F; Costantino, U; Sisani, M.
Integrated XRPD-MD Study of Thermal Effects on Mixed Metal (Cu/Zn/Al) Layered Double Hydroxides (LDHs), Precursors for the OSRM Reaction Catalysts
file da validare2007-01-01 Lombardo, Giuseppe Marcello; Pappalardo, G. C.; Costantino, F; Costantino, U; Sisani, M.
Electron transport properties of calix[4]arene based systems in a metal-molecule-metal junction
file da validare2007-01-01 Arena, Giuseppe; I., Deretzis; Forte, Giuseppe; F., Giannazzo; A., LA MAGNA; Lombardo, Giuseppe Marcello; V., Raineri; Sgarlata, Carmelo; Spoto, Giuseppe
Molecules in clusters: The case of planar LiBeBCNOF built from a triangular form LiOB and a linear four-center species FBeCN
file da validare2008-01-01 Forte, Giuseppe; Grassi, Antonio; Lombardo, Giuseppe Marcello; Angilella, Giuseppe Gioacchino Neil; N. H., March; R., Pucci
Modeling vacancies and hydrogen impurities in graphene: A molecular point of view
2008-01-01 Forte, Giuseppe; Grassi, Antonio; Lombardo, Giuseppe Marcello; LA MAGNA, A; Angilella, Giuseppe Gioacchino Neil; Pucci, R; Vilardi, R.
Integrated X-ray Diffraction - Molecular Dynamics Study of Ternary (Cu/Zn/Al) Hydrotalcite-like Compounds containing two Different Interlayer Anions
file da validare2008-01-01 Lombardo, Giuseppe Marcello; Pappalardo, G. C.; Costantino, F; Costantino, U; Sisani, M.
STUDY OF MIXED METAL (Cu/Zn/Al) LAYERED DOUBLE HYDROXIDES (LDHs) BY INTEGRATED X-RAY POWDER DIFFRACTION - MOLECULAR DYNAMICS (XRPD-MD) TECHNIQUE
file da validare2008-01-01 Lombardo, Giuseppe Marcello; Pappalardo, G. C.; Costantino, F; Costantino, U; Sisani, M.
Löwdin correlation energy density of the inhomogeneous electron liquid in some closed-shell molecules at equilibrium geometry
2008-01-01 Grassi, Antonio; Lombardo, Giuseppe Marcello; Angilella, Giuseppe Gioacchino Neil; Forte, Giuseppe; March, N. H.; VAN ALSENOY, C; Pucci, R.
Thermal effects on mixed metal (Zn/Al) layered double hydroxides: Direct modeling of the X-ray powder diffraction line shape through molecular dynamics simulations
file da validare2008-01-01 Lombardo, Giuseppe Marcello; Pappalardo, G. C.; Costantino, F; Costantino, U; Sisani, M.
Quantum-chemical modelling of the structural change of water due to its interaction with nanographene
2009-01-01 Forte, Giuseppe; Grassi, Antonio; Lombardo, Giuseppe Marcello; Angilella, Giuseppe Gioacchino Neil; March, Nh; Pucci, R.
Self-Organization by Chiral Recognition Based on ad hoc Chiral Pockets in Cyclotriphosphazenes with Binaphthxy and Biphenoxy Substituents: An X-ray, NMR and Computational Study
file da validare2010-01-01 GARCÌA ALVAREZ J., L; Amato, Maria Emanuela; Lombardo, Giuseppe Marcello; CARRIEDO G., A; Punzo, Francesco
First Principle study of impurities in graphene: HF. DFT, and MP2 methods comparison
file da validare2010-01-01 Forte, Giuseppe; Grassi, Antonio; Lombardo, Giuseppe Marcello; Angilella, Giuseppe Gioacchino Neil; Pucci, R.
Self-organization by chiral recognition based on ad hoc chiral pockets in cyclotriphosphazenes with binaphthoxy and biphenoxy substituents: an X-ray, NMR and computational study
2010-01-01 Alvarez, J. L. G.; Amato, Maria Emanuela; Lombardo, Giuseppe Marcello; Carriedo, G. A.; Punzo, Francesco
From the X-rays to a reliable "low cost" computational structure of caffeic acid: DFT, MP2, HF and integrated molecular dynamics-X-ray diffraction approach to condensed phases RID A-4921-2011
file da validare2011-01-01 Lombardo, Giuseppe Marcello; Portalone, G; Colapietro, M; Rescifina, Antonio; Punzo, Francesco
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