Sfoglia per Autore
"Density functional theory as a tool for the prediction of the properties in molecules with biological and pharmacological significance"
1996-01-01 Belcastro, M.; Marino, Tiziana; Mineva, T.; Russo, N.; Sicilia, E.; Toscano, M.
Theoretical evaluation of quadrupole moments by using gaussian density functional method
1996-01-01 DE LUCA, G; Russo, Nino; Sicilia, Emilia; Toscano, Marirosa
Density functional potential-energy hypersurface and reactivity indices in the isomerization of X3H+ (X=O,S,Se,Te)
1997-01-01 Mineva, T.; Russo, Nino; Sicilia, Emilia; Toscano, M.
Density functional investigation of the molecular geometries, harmonic vibrational frequencies, singlet-triplet energy separations, adiabatic ionization potentials and electron affinities of XY2 (X= Si, Ge, Sn; Y= F, Cl) systems
1997-01-01 Sicilia, E; Toscano, Marirosa; Mineva, T; Russo, N.
A promising marriage between theory and experiment : density functional method versus mass spectrometry
1997-01-01 Marino, Tiziana; Russo, Nino; Sicilia, Emilia; Toscano, Marirosa
Continuum dielectric models for the solvent and density functional theory: the state-of-the-art
1997-01-01 DE LUCA, G; Mineva, T; Russo, N; Sicilia, E; Toscano, Marirosa
Density functional investigation of the molecular geometries, harmonic vibrational frequencies, singlet-triplet energy separations, adiabatic ionization potential and electron affinities of XY2 (X=Si, Ge, Sn; Y= F, Cl) systems
1997-01-01 Sicilia, Emilia; Toscano, M.; Mineva, T.; Russo, Nino
Density functional potential energy hypersurface of protonated ozone: a comparison between different gradient-corrected nonlocal functionals
1997-01-01 J., Rubio; Russo, Nino; Sicilia, Emilia
Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian Density functional method
1998-01-01 Mineva, T.; Russo, Nino; Sicilia, Emilia
DF APPROACH TO HARDNESS EVALUATION AND ITS USE IN THE STUDY OF THE MAXIMUM HARDNESS PRINCIPLE
1998-01-01 Mineva, T; Russo, Nino; Sicilia, E.
Potential energy surfaces of metal-ligand interaction obtained using density functional theory
1998-01-01 Marino, T; Mineva, T; Russo, N; Sicilia, E; Toscano, Marirosa
Density functional approach to the hardness evaluation and its use in the study of maximum hardness principle
1998-01-01 Mineva, T.; Russo, N.; Sicilia, Emilia
New implementations for the density functional theory based codes
1998-01-01 Russo, Nino; Toscano, Marirosa; Mineva, T; Sicilia, Emilia; Marino, Tiziana; Calaminici, P.
Gas-phase properties and Fukui indices of sulfine, PES and maximum hardness principle for its protonation process. A density functional study
1999-01-01 Mineva, T.; Russo, Nino; Sicilia, Emilia; Toscano, M.
Density functional computations and mass spectrometric measurements. Can this coupling enlarge the knowledge of gas-phase chemistry?
1999-01-01 Marino, T; Russo, N; Sicilia, E; Toscano, Marirosa
Density functional orbital reactivity indices. Fundamentals and applications
1999-01-01 Mineva, T.; Neshev, N.; Russo, N.; Sicilia, Emilia; Toscano, M.
Orbital reactivity indices: Fundamentals and applications
1999-01-01 Mineva, T; Neshev, N; Russo, N; Sicilia, E; Toscano, Marirosa
Geometries, binding energies, ionization potentials, electron affinities and reactivity indices of alkali-metal (Lin and Nan, n=2-5) microclusters. New insights from density functional investigations
1999-01-01 Mineva, T.; N., Neshev; N., Russo; Sicilia, Emilia; Toscano, Marirosa
Can a molybdenum atom bind with nitrogen molecule? A systematic density functional study
1999-01-01 Mineva, T.; Russo, Nino; E., Sicilia
Potential energy surfaces of metal-ligand interactions obtained using density functional theory
2000-01-01 Marino, Tiziana; Mineva, T; Russo, N; Sicilia, Emilia; Toscano, Marirosa
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