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Molecular dynamics-modified-neglect-of-diatomic-overlap study of the thermal isomerization mechanism from cis to trans form in polyacetylene 1-gen-1993 Lombardo, Giuseppe Marcello; Piccitto, Giovanni; Pucci, R. file da validare
Study of cis-trans isomerization of polyacetylene induced by doping 1-gen-1994 Lombardo, Giuseppe Marcello; Piccitto, Giovanni; Pucci, R. file da validare
Derivation of MM2 force-field parameters for polychlorophosphazenes (NPCl2)n from ab initio data 1-gen-1994 Grassi, Antonio; Lombardo, Giuseppe Marcello; Pappalardo, Gc file da validare
CORRELATION-ENERGY OF DIATOMIC-MOLECULES VERSUS NUMBER OF ELECTRONS 1-gen-1994 Grassi, Antonio; Lombardo, Giuseppe Marcello; March, Nh; Pucci, R. file da validare
Relation between molecular and atomic correlation energies via overlap population 1-gen-1994 Sparta, N; Grassi, Antonio; Lombardo, Giuseppe Marcello; Piccitto, Giovanni; Pucci, R; March, Nh file da validare
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 1-gen-1994 Lombardo, Giuseppe Marcello; Pappalardo, G. C. file da validare
Derivation of Force Field Parameters for 2,2,4,4,6,6,-Hexakis-(alkyloxy)- and -(aryloxy)- 2λ5,4λ5,6λ5-cyclotriphosphaza-1,3,5,-trienes 1-gen-1995 Amato, Maria Emanuela; LIPKOWITZ K., B; Lombardo, Giuseppe Marcello; Pappalardo, G. C. file da validare
Derivation of force field parameters for 2,2,4,4,6,6-hexakis-(alkyloxy)- and -(aryloxy)-2λ5,4λ5,6λ5-cyclotriphosphaza-1,3,5-trienes 1-gen-1995 Amato, Maria Emanuela; LIPKOWITZ K., B; Lombardo, Giuseppe Marcello; Pappalardo, G. C. file da validare
High field NMR techniques, molecular modelling and molecular dynamics simulations in the study of the inclusion complex of the cognition activator (±)-1-(4-methoxybenzoyl)-5-oxo-2-pyrrolidinepropanoic acid (CI-933) with β-cyclodextrin 1-gen-1995 Amato, Mae; Lombardo, Giuseppe Marcello; Pappalardo, G. C.; Scarlata, G. file da validare
High Field NMR Techniques, Molecular Modelling and Molecular Dynamics Simulations in the Study of the Inclusion Complexes of the Cognition Activator (±)-1-(4-methoxy-benzoyl)-5-oxo-2-pyrrolidinepropanoic acid (CI-933) with β-Cyclodextrin 1-gen-1995 Amato, Maria Emanuela; Lombardo, Giuseppe Marcello; Pappalardo, G. C.; Scarlata, G. file da validare
Scaling properties of correlation energies of homonuclear diatoms 1-gen-1995 Grassi, Antonio; Lombardo, Giuseppe Marcello; March, N. H.; Pucci, R. file da validare
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 1-gen-1995 Bandoli, G; Gleria, M; Lombardo, Giuseppe Marcello; Pappalardo, G. C. file da validare
NMR spectroscopic evidences and molecular dynamics studies on inclusion and non-inclusion phenomena between β-Cyclodextrin and New anti-Alzheimer’s drugs Tacrine (CI-970),Velnacrine (HP-029) and Suronacrine (HP-128) 1-gen-1996 Amato, Maria Emanuela; Lipkowitz, K. B.; Lombardo, Giuseppe Marcello; Pappalardo, G. C. file da validare
Tecniche Spettroscopiche NMR ad Alto Campo e di Simulazione Dinamica Applicate allo Studio di Complessi di Inclusione con Ciclodestrine 1-gen-1996 Amato, Maria Emanuela; Lombardo, Giuseppe Marcello file da validare
NMR spectroscopic evidence and molecular dynamics studies on inclusion and non-inclusion phenomena between beta-cyclodextrin and new anti-Alzheimer's drugs tacrine (CI-970), velnacrine (HP-029) and suronacrine (HP-128) 1-gen-1996 Amato, Maria Emanuela; Lipkowitz, K. B.; Lombardo, Giuseppe Marcello; Pappalardo, G. C. file da validare
Correlation energies in polyatomic molecules modelled in terms of bond order 1-gen-1996 Grassi, Antonio; Lombardo, Giuseppe Marcello; March, Nh; Pucci, R. file da validare
Interfacial diffusion controlled reactions with time varying absorbing domains 1-gen-1996 Baldo, M; Grassi, Antonio; Lombardo, Giuseppe Marcello; Raudino, Antonio file da validare
Molecular dynamics simulations of polyphosphazenes: Poly[bis(chloro)phosphazene][NPCl2](n) 1-gen-1996 Amato, Maria Emanuela; Grassi, Antonio; Lipkowitz, Kb; Lombardo, Giuseppe Marcello; Pappalardo, Gc; Sadun, C. file da validare
Molecular Dynamics Simulations Combined with Large Angle X-ray Scattering Technique For the Determination of the Structure, Conformation, and Conformational Dynamics of Polyphosphazenes in Amorphous Phase: Study of Poly[di-(4-methylphenoxy)phosphazene] 1-gen-1997 Caminiti, R; Gleria, M; Lipkowitz, K. B.; Lombardo, Giuseppe Marcello; Pappalardo, G. C. file da validare
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) 1-gen-1998 Amato, Maria Emanuela; Lipkowitz, K. B.; Lombardo, Giuseppe Marcello; Pappalardo, G. C. file da validare
Mostrati risultati da 1 a 20 di 80
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