Daniele Toffoli
Daniele Toffoli
Assistant professor of chemistry
Verified email at units.it - Homepage
TitleCited byYear
Similarities and differences between cobalamins and cobaloximes. Accurate structural determination of methylcobalamin and of LiCl-and KCl-containing cyanocobalamins by …
L Randaccio, M Furlan, S Geremia, M Šlouf, I Srnova, D Toffoli
Inorganic chemistry 39 (15), 3403-3413, 2000
1352000
Convergence of the multicenter B-spline DFT approach for the continuum
D Toffoli, M Stener, G Fronzoni, P Decleva
Chemical physics 276 (1), 25-43, 2002
1122002
Automatic generation of potential energy and property surfaces of polyatomic molecules in normal coordinates
D Toffoli, J Kongsted, O Christiansen
The Journal of chemical physics 127 (20), 204106, 2007
582007
An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules
M Sparta, D Toffoli, O Christiansen
Theoretical Chemistry Accounts 123 (5-6), 413-429, 2009
512009
New formulation and implementation of vibrational self-consistent field theory
MB Hansen, M Sparta, P Seidler, D Toffoli, O Christiansen
Journal of chemical theory and computation 6 (1), 235-248, 2009
462009
Molecular frame and recoil frame photoelectron angular distributions from dissociative photoionization of
D Toffoli, RR Lucchese, M Lebech, JC Houver, D Dowek
The Journal of chemical physics 126 (5), 054307, 2007
422007
Time dependent density functional photoionization of CH4, NH3, H2O and HF
M Stener, G Fronzoni, D Toffoli, P Decleva
Chemical Physics 282 (3), 337-351, 2002
412002
A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids
E Matito, D Toffoli, O Christiansen
The Journal of chemical physics 130 (13), 134104, 2009
362009
Recent advances in molecular photoionization by density functional theory based approaches
M Stener, D Toffoli, G Fronzoni, P Decleva
Theoretical Chemistry Accounts 117 (5-6), 943-956, 2007
332007
First-Principles Investigation of NOx and SOx Adsorption on Anatase-Supported BaO and Pt Overlayers
R Hummatov, O Gülseren, E Ozensoy, D Toffoli, H Üstünel
The Journal of Physical Chemistry C 116 (10), 6191-6199, 2012
322012
Valence and core photoemission in M@ C60 (M= Be, Mg, Ca)
M Stener, G Fronzoni, D Toffoli, P Colavita, S Furlan, P Decleva
Journal of Physics B: Atomic, Molecular and Optical Physics 35 (6), 1421, 2002
322002
Application of the relativistic time-dependent density functional theory to the photoionization of xenon
D Toffoli, M Stener, P Decleva
Journal of Physics B: Atomic, Molecular and Optical Physics 35 (5), 1275, 2002
312002
Electronic Properties of the Axial Co−C and Co−S Bonds in B12 Systems − A Density Functional Study
L Randaccio, S Geremia, M Stener, D Toffoli, E Zangrando
European Journal of Inorganic Chemistry 2002 (1), 93-103, 2002
292002
Photoelectron angular distributions beyond the dipole approximation: a computational study on the N2 molecule
D Toffoli, P Decleva
Journal of Physics B: Atomic, Molecular and Optical Physics 39 (12), 2681, 2006
282006
Insights into surface–adsorbate interactions in corrosion inhibition processes at the molecular level
M Özcan, D Toffoli, H Üstünel, İ Dehri
Corrosion Science 80, 482-486, 2014
272014
Using electronic energy derivative information in automated potential energy surface construction for vibrational calculations
M Sparta, MB Hansen, E Matito, D Toffoli, O Christiansen
Journal of chemical theory and computation 6 (10), 3162-3175, 2010
272010
Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method
P Seidler, MB Hansen, W Győrffy, D Toffoli, O Christiansen
The Journal of chemical physics 132 (16), 164105, 2010
272010
Time dependent density functional study of the photoionization dynamics of
M Stener, D Toffoli, G Fronzoni, P Decleva
The Journal of chemical physics 124 (11), 114306, 2006
272006
Potential energy surfaces for vibrational structure calculations from a multiresolution adaptive density-guided approach: Implementation and test calculations
M Sparta, IM Hĝyvik, D Toffoli, O Christiansen
The Journal of Physical Chemistry A 113 (30), 8712-8723, 2009
242009
Time dependent density functional investigation of the near-edge absorption spectra of V 2 O 5
R De Francesco, M Stener, M Causa, D Toffoli, G Fronzoni
Physical Chemistry Chemical Physics 8 (37), 4300-4310, 2006
232006
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Articles 1–20