| 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 | 304 | 2006 |
| About the Mulliken electronegativity in DFT MV Putz, N Russo, E Sicilia Theoretical Chemistry Accounts 114, 38-45, 2005 | 134 | 2005 |
| 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 | 131 | 2004 |
| 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 | 127 | 1998 |
| 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 | 119 | 2001 |
| 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 | 115 | 1998 |
| 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 | 114 | 2006 |
| 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 | 113 | 2006 |
| 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 | 98 | 2002 |
| 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 | 92 | 1992 |
| 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 | 89 | 2003 |
| 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 | 82 | 2002 |
| 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 | 78 | 2007 |
| 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 | 78 | 2004 |
| Newly developed basis sets for density functional calculations S Chiodo, N Russo, E Sicilia Journal of computational chemistry 26 (2), 175-184, 2005 | 71 | 2005 |
| 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 | 70 | 2015 |
| 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 | 68 | 2003 |
| 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 | 61 | 2017 |
| 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 | 61 | 2008 |
| Investigation of the host-guest complexation between 4-sulfocalix [4] arene and nedaplatin for potential use in drug delivery SA Fahmy, F Ponte, MK Abd El-Rahman, N Russo, E Sicilia, T Shoeib Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 193, 528-536, 2018 | 57 | 2018 |
