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Potential energy surfaces of metal-ligand interactions obtained using density functional theory 1-gen-2000 Marino, Tiziana; Mineva, T; Russo, N; Sicilia, Emilia; Toscano, Marirosa
Gas-phase metal ion (Li+, Na+, Cu+) affinities of glycine and alanine 1-gen-2000 Marino, Tiziana; Russo, Nino; Toscano, Marirosa
Conformational behaviour of 1,4-dihydronicotinamide and protonated nicotinamide in vacuo and in solvent. A Density functional Study 1-gen-2000 G., De Luca; Marino, Tiziana; T., Mineva; Russo, Nino; Toscano, Marirosa
Tautomeric equilibria of 2- and 4-thiouracil in gas phase and in solvent: A density functional study 1-gen-2001 Marino, Tiziana; Russo, Nino; Sicilia, Emilia; Toscano, Marirosa
Potential Energy Surfaces for the Gas-Phase Interaction between α-Alanine and Alkali Metal Ions (Li+, Na+, K+). A Density Functional Study 1-gen-2001 Marino, Tiziana; Russo, Nino; Toscano, Marirosa
On the fragmentation pathway of the ionized enol of glycine in the gas phase 1-gen-2001 Marino, Tiziana; Russo, Nino
Gas-Phase Acidity of Proline from Density Functional Computations 1-gen-2001 Marino, Tiziana; Russo, N; Tocci, E; Toscano, Marirosa
Density functional computations of proton affinity and gas-phase basicity of proline 1-gen-2001 Marino, Tiziana; Russo, Nino; E., Tocci; Toscano, Marirosa
Molecular dynamics, density functional and second-order Moller-Plesset theory study of the structure and conformation of acetylcholine in vacuo and in solution 1-gen-2001 Marino, Tiziana; Russo, Nino; Tocci, E.; Toscano, Marirosa
Interaction of Cu+ and Cu2+ ions with a-alanine. A density functional study 1-gen-2002 Russo, Nino; Marino, Tiziana; Toscano, M.
Density Functional Theory performance in metal containing systems: some representative cases 1-gen-2003 Michelini, M. C.; Marino, Tiziana; Russo, N.; Sicilia, Emilia; Toscano, M.
Past, present and future challenge of density functional theory based methods in molecular sciences 1-gen-2003 Russo, Nino; Marino, Tiziana; Sicilia, E.; Toscano, Marirosa
Theoretical Comparison between Structural and Dynamical Features of Dolastatins 11 and 12 Antineoplastic Depsipeptides 1-gen-2003 Alcaro, S.; Marino, Tiziana; Ortuso, F.; Russo, Nino
On the use of density functional theory in the study of metal-ligand interactions. Some studied cases 1-gen-2003 Belcastro, M.; Chiodo, S.; Kondakova, O.; Leopoldini, M.; Marino, Tiziana; Michelini, M. C.; Putz, V. M.; Sicilia, Emilia; Toscano, Marirosa; Russo, Nino
Interaction of Li+, Na+, and K+ with the Proline Amino Acid. Complexation Modes, Potential Energy Profiles, and Metal Ion Affinities 1-gen-2003 Marino, Tiziana; Russo, Nino; Toscano, M.
Structure and coordination modes in the interaction between Cd+2 and 3-mercaptopropionic acid 1-gen-2004 Belcastro, M; Marino, Tiziana; Russo, Nino; Toscano, M.
Gas-phase interaction between DNA and RNA bases and copper (II) ion: A density functional study 1-gen-2004 Marino, Tiziana; Toscano, Marirosa; Russo, Nino; Grand, A.
COMBINED MOLECULAR MECHANICS, MOLECULAR DYNAMICS AND QUANTUM MECHANICAL STUDY OF (1)-MULTIFIDENE STRUCTURE AND CONFORMATION 1-gen-2004 Marino, Tiziana; Russo, N.; Sicilia, Emilia
Antioxidant properties of phenolic compounds: H-atom versus electron transfer mechanism 1-gen-2004 Leopoldini, M; Marino, Tiziana; Russo, Nino; Toscano, Marirosa
Density Functional computations of the energetic and spectroscopic parameters of quercetin and its radicals in the gas phase and in solvent 1-gen-2004 Leopoldini, M; Marino, Tiziana; Russo, N; Toscano, Marirosa
Mostrati risultati da 21 a 40 di 171
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