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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
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
Correlation between Energy, Polarizability, and Hardness Profiles in the Isomerization Reaction of HNO and ClNO 1-gen-2001 Mineva, T.; Russo, Nino; Sicilia, Emilia
Reaction of Sc+ (1D, 3D) with H2O, NH3 and CH4: a Density Functional Study 1-gen-2001 Russo, Nino; Sicilia, Emilia
Density functional theory calculations of nuclear quadrupole coupling constants with calibrated 14N Quadrupole Moments 1-gen-2001 Sicilia, Emilia; De Luca, G.; S., Chiodo; P., Calaminici; A. M., Koester; N., Russo; K., Jug
Theoretical prediction of nuclear quadrupole coupling constants of DNA and RNA nucleic acid bases 1-gen-2001 Russo, Nino; Sicilia, Emilia; Toscano, Marirosa; Grand, A.
On the Interaction between Manganese Cation (Mn2+) and the Nucleic Acid Bases (T,U,C,A,G) in the Gas Phase 1-gen-2002 Russo, Nino; Sicilia, E.; Toscano, Marirosa; Grand, A.
Theoretical study of ammonia and methane activation by first-row transition metal cations (M=Ti, V, Cr) 1-gen-2002 Sicilia, Emilia; Russo, N.
Insertion reaction of Mn+ bare metal cation into N-H and C-H bonds of ammonia and methane 1-gen-2002 Michelini, M. C.; Russo, N.; Sicilia, Emilia
Insertion reaction of Mn+ bare metal cation into the N-H and C-H bonds of ammonia and methane 1-gen-2002 Michelini, M. C.; Russo, Nino; E., Sicilia
On the hardness evaluation in solvent for neutral and charged systems 1-gen-2002 DE LUCA, G; Sicilia, Emilia; Russo, Nino; Mineva, T.
Theoretical study of ammonia and methane activation by first-row transition metal cations M+(M=Ti, V, Cr) 1-gen-2002 Sicilia, E; Russo, Nino
Atomic Radii Scale and Related Size Properties from Density Functional Electronegativity Formulation 1-gen-2003 M. V., Putz; Russo, Nino; Sicilia, Emilia
Reaction of bare VO+ and FeO+ with ammonia: a theoretical point of view 1-gen-2003 S., Chiodo; O., Kondakova; M. C., Michelini; Russo, Nino; Sicilia, Emilia
The electronic states of Fe2+ 1-gen-2003 A., Irigoras; M. C., Michelini; Sicilia, Emilia; Russo, Nino; J. M., Mercero; J. M., Ugalde
A Topological Analysis of the Reaction of Mn+ (7S,5S) with H2O, NH3 and CH4 Molecules 1-gen-2003 Michelini, . M. C.; Sicilia, Emilia; M. E., Alikhani; N., Russo; B., Sil
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
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
Topological Analysis of the Reaction of Mn+ (7S,5S) with H2O, NH3, and CH4 Molecules 1-gen-2003 Michelini, M. d. C.; Sicilia, E.; Russo, Nino; Alikhani, M. E.; Silvi, B.
Mostrati risultati da 41 a 60 di 219
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