Sfoglia per Autore
THE ANGLE OF TWIST BETWEEN THE 2 PHENYL RINGS IN THE NEMATIC LIQUID-CRYSTAL 4-NORMAL-PENTYL-4'-CYANOBIPHENYL
1990-01-01 Celebre, Giorgio; Longeri, M; Sicilia, E; Emsley, Jw
Geometries, singlet-triplet separations, dipole moments, ionization potentials, and vibrational frequencies in methylene (CH2) and halocarbenes (CHF, CF2, CCl2, CBr2, CI2)
1992-01-01 Russo, N; Sicilia, E; Toscano, Marirosa
Heat of formation hydroperoxyl (HO2) radical determined using Density Functional Theory
1992-01-01 Sicilia, Emilia; Russo, N.
''Geometrical structure, dipole moments, ionizational potentials and vibrational frequences of CH2 and halocarbenes
1992-01-01 Russo, Nino; Sicilia, E.; Toscano, M.
The heat of formation of the O2H radical. A Density Functional Study
1992-01-01 Sicilia, E.; Russo, Nino
Conformation and structure of ethane-1,2-dithyol from ab initio HF and MP3 study
1992-01-01 Russo, N; Sicilia, E; Toscano, Marirosa
Conformation and structure of ethane-1,2-dithiol from ab-initio HF and MP3 study
1992-01-01 Sicilia, Emilia; Toscano, M.; Russo, Nino
Singlet-triplt gap in HCl halocarbene
1993-01-01 Russo, N; Sicilia, E; Toscano, Marirosa
Heats of formation of oxygen containing radicals from local spin density computations
1993-01-01 Sicilia, E.; Di Maio, F. P.; Russo, N.
Density functional theory as reliable support in the determination of the molecular properties
1994-01-01 Russo, N.; Abashkin, Y.; Calaminici, P.; Mele, F.; Pedocchi, L.; Toscano, M.; Sicilia, Emilia
Features of the potential energy surface for the CH3 + O2 reaction channels
1994-01-01 Sicilia, E.; Di Maio, F. P.; Russo, N.
Feature of the potential energy surface for the CH3+O2 reaction channel
1994-01-01 Sicilia, Emilia; Di Maio, F. P.; Russo, Nino
Determination of the heat of formation of oxygen containing radicals using density functional theory
1994-01-01 Sicilia, Emilia; DI MAIO, Francesco Paolo; Russo, Nino
Graphical interactive strategy for the analysis of NMR spectra in liquid-crystalline phases
1994-01-01 Celebre, Giorgio; DE LUCA, Giuseppina; Longeri, M; Sicilia, E.
Spectroscopic constants of SiH2, GeH2, SnH2 and their cations and anions from density functional computations
1995-01-01 Mineva, T; Russo, Nino; Sicilia, Emilia; Toscano, Marirosa
Gaussian density functional method: An alternative tool for the prediction of physico-chemical properties
1995-01-01 Russo, N.; Abashkin, Y.; Calaminici, P.; Mineva, T.; Sicilia, Emilia; Toscano, Marirosa
Constrained optimization procedure for finding transition states and reaction pathways in the framework of gaussian based density functional method: the case of isomerization reactions
1995-01-01 Abashkin, Y.; N., Russo; Sicilia, Emilia; Toscano, Marirosa
Molecular quadrupole moments, second moments and diamagnetic susceptibilities evaluated using the generalized gradient approximation in the framework of Gaussian density functional method
1996-01-01 DE LUCA, G; Russo, N; Sicilia, Emilia; Toscano, Marirosa
Molecular quadrupole moments
1996-01-01 De Luca, G.; Russo, Nino; Sicilia, E.; Toscano, M.
Continuum dielectric models for the solvent and density functional theory: the state-of-the-art
1996-01-01 De Luca, G.; Mineva, T.; Russo, N.; Sicilia, Emilia; Toscano, M.
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