Stebėti
Emilia Sicilia
Emilia Sicilia
Dipartimento di Chimica e Tecnologie Chimiche UNICAL
Patvirtintas el. paštas unical.it
Pavadinimas
Cituota
Cituota
Metai
LANL2DZ basis sets recontracted in the framework of density functional theory
S Chiodo, N Russo, E Sicilia
The Journal of chemical physics 125 (10), 2006
2792006
About the Mulliken electronegativity in DFT
MV Putz, N Russo, E Sicilia
Theoretical Chemistry Accounts 114, 38-45, 2005
1302005
Theoretical study of two-state reactivity of transition metal cations: the “difficult” case of iron ion interacting with water, ammonia, and methane
S Chiodo, O Kondakova, MC Michelini, N Russo, E Sicilia, A Irigoras, ...
The Journal of Physical Chemistry A 108 (6), 1069-1081, 2004
1302004
Density-functional approach to hardness evaluation and its use in the study of the maximum hardness principle
T Mineva, E Sicilia, N Russo
Journal of the American Chemical Society 120 (35), 9053-9058, 1998
1201998
Reaction of Sc+ (1D, 3D) with H2O, NH3, and CH4:  A Density Functional Study
N Russo, E Sicilia
Journal of the American Chemical Society 123 (11), 2588-2596, 2001
1182001
Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method
T Mineva, N Russo, E Sicilia
Journal of computational chemistry 19 (3), 290-299, 1998
1151998
Structures and electronic absorption spectra of a recently synthesised class of photodynamic therapy agents
AD Quartarolo, N Russo, E Sicilia
Chemistry–A European Journal 12 (26), 6797-6803, 2006
1132006
OsB2 and RuB2, ultra-incompressible, hard materials: First-principles electronic structure calculations
S Chiodo, HJ Gotsis, N Russo, E Sicilia
Chemical physics letters 425 (4-6), 311-314, 2006
1122006
Theoretical study of ammonia and methane activation by first-row transition metal cations M+ (M= Ti, V, Cr)
E Sicilia, N Russo
Journal of the American Chemical Society 124 (7), 1471-1480, 2002
972002
Geometries, singlet‐triplet separations, dipole moments, ionization potentials, and vibrational frequencies in methylene (CH2) and halocarbenes (CHF, CF2, CCl2, CBr2, and CI2)
N Russo, E Sicilia, M Toscano
The Journal of chemical physics 97 (7), 5031-5036, 1992
921992
Atomic radii scale and related size properties from density functional electronegativity formulation
MV Putz, N Russo, E Sicilia
The Journal of Physical Chemistry A 107 (28), 5461-5465, 2003
862003
On the hardness evaluation in solvent for neutral and charged systems
G De Luca, E Sicilia, N Russo, T Mineva
Journal of the American Chemical Society 124 (7), 1494-1499, 2002
812002
On the applicability of the HSAB principle through the use of improved computational schemes for chemical hardness evaluation
MV Putz, N Russo, E Sicilia
Journal of Computational Chemistry 25 (7), 994-1003, 2004
792004
Gas-phase chemistry of actinides ions: New insights into the reaction of UO+ and UO2+ with water
MC Michelini, N Russo, E Sicilia
Journal of the American Chemical Society 129 (14), 4229-4239, 2007
772007
The heavy atom effect on Zn (II) phthalocyanine derivatives: a theoretical exploration of the photophysical properties
ME Alberto, BC De Simone, G Mazzone, E Sicilia, N Russo
Physical Chemistry Chemical Physics 17 (36), 23595-23601, 2015
712015
Newly developed basis sets for density functional calculations
S Chiodo, N Russo, E Sicilia
Journal of computational chemistry 26 (2), 175-184, 2005
682005
Topological Analysis of the Reaction of Mn+ (7S, 5S) with H2O, NH3, and CH4 Molecules
MC Michelini, E Sicilia, N Russo, ME Alikhani, B Silvi
The Journal of Physical Chemistry A 107 (24), 4862-4868, 2003
672003
Halogen atom effect on the photophysical properties of substituted aza-BODIPY derivatives
BC De Simone, G Mazzone, J Pirillo, N Russo, E Sicilia
Physical Chemistry Chemical Physics 19 (3), 2530-2536, 2017
632017
First-principle time-dependent study of magnesium-containing porphyrin-like compounds potentially useful for their application in photodynamic therapy
I Lanzo, N Russo, E Sicilia
The Journal of Physical Chemistry B 112 (13), 4123-4130, 2008
612008
Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction
GN Chuev, MV Fedorov, S Chiodo, N Russo, E Sicilia
Journal of computational chemistry 29 (14), 2406-2415, 2008
542008
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Straipsniai 1–20