LOMBARDO, Giuseppe Marcello
LOMBARDO, Giuseppe Marcello
SCIENZE CHIMICHE
1. Force field parameters and molecular mechanics, molecular dynamics and quantum mechanical ab initio studies of 2,2,4,4,6,6-hexakis-(p-phenoxy-phenoxy-2λ5,4λ5,6λ5-cyclotriphosphaza-1,3,5-triene
file da validare1994-01-01 Lombardo, Giuseppe Marcello; Pappalardo, G. C.
1. High-field NMR spectroscopic techniques combined with molecular dynamics simulations for the study of the inclusion complexes of alpha- and beta-cyclodextrins with the cognition activator 3-phenoxypyridine sulfate (CI-844)
file da validare1998-01-01 Amato, Maria Emanuela; Lipkowitz, K. B.; Lombardo, Giuseppe Marcello; Pappalardo, G. C.
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.
A combined experimental and in silico characterization to highlight additional structural features and properties of a potentially new drug
2017-01-01 Bastos, I. T. S.; Costa, F. N.; Silva, T. F.; Barreiro, E. J.; Lima, L. M.; Braz, D.; Lombardo, G. M.; Punzo, F.; Barroso, R. C.; Ferreira, F. F.
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.
A novel integrated X-ray powder diffraction (XRPD) and molecular dynamics (MD) approach for modelling mixed-metal (Zn, Al) layered double hydroxides (LDHs)
file da validare2005-01-01 Lombardo, Gm; Pappalardo, Gc; Punzo, F; Costantino, Francesco; Costantino, U
A novel Integrated X-ray powder diffraction (XRPD) and molecular dynamics (MD)approach for modelling mixed-metal (Zn, Al)Layer Double Hydroxides (LDHs)
file da validare2005-01-01 Lombardo, Giuseppe Marcello; Pappalardo, G. C.; Punzo, Francesco; Costantino, F; Costantino, U; Sisani, M.
A Potentially Alternative Route to Predict Crystal Morphologies of Indicaxanthin Crystals
2023-01-01 Lombardo, Gm; Grassi, A; Punzo, F
A top-down approach to crystal engineering of a racemic Δ2-isoxazoline
file da validare2014-01-01 Lombardo, Giuseppe Marcello; Rescifina, Antonio; Chiacchio, Ugo; Bacchi, A; Punzo, Francesco
ADPs simulations as an additional source of fine structural information
file da validare2015-01-01 Punzo, Francesco; Lombardo, Giuseppe Marcello
An integrated X-ray and molecular dynamics study of uranyl-salen structures and properties
file da validare2012-01-01 Lombardo, Giuseppe Marcello; Thompson, Amber L.; Ballistreri, Francesco Paolo; Pappalardo, Andrea; TRUSSO SFRAZZETTO, Giuseppe; Tomaselli, Gaetano; Toscano, Rosa Maria; Punzo, Francesco
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.
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.
Capture rate and efficiency of an oscillating non-ideal trap interacting with a sea of random diffusing particles. A non-equilibrium Fokker–Planck picture
2015-01-01 Grassi, Antonio; Lombardo, Giuseppe Marcello; Pannuzzo, M; Raudino, Antonio
Correlation energies in polyatomic molecules modelled in terms of bond order
file da validare1996-01-01 Grassi, Antonio; Lombardo, Giuseppe Marcello; March, Nh; Pucci, R.
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.
CORRELATION-ENERGY OF DIATOMIC-MOLECULES VERSUS NUMBER OF ELECTRONS
file da validare1994-01-01 Grassi, Antonio; Lombardo, Giuseppe Marcello; March, Nh; Pucci, R.
Crystal structure and molecular mechanics, dynamics and quantum-mechanical ab initio studies of 2,2,4,4,6,6-hexakis(p-phenoxyphenoxy)-25,45,65-cyclotriphosphaza-1,3,5-triene
file da validare1995-01-01 Bandoli, G; Gleria, M; Lombardo, Giuseppe Marcello; Pappalardo, G. C.
Derivation of Force Field Parameters for 2,2,4,4,6,6,-Hexakis-(alkyloxy)- and -(aryloxy)- 2λ5,4λ5,6λ5-cyclotriphosphaza-1,3,5,-trienes
file da validare1995-01-01 Amato, Maria Emanuela; LIPKOWITZ K., B; Lombardo, Giuseppe Marcello; Pappalardo, G. C.