PUBBLICAZIONI SCIENTIFICHE
1. G. Fronzoni and V. Galasso
" Ab initio investigation of the electron correlation effect on Ramsey's
terms of the nuclear spin-spin
coupling tensor"
J. Mol. Structure (Theochem), 122 (1985) 327.
2. V. Galasso and G. Fronzoni
" Ab initio application of the Equation of Motion method to the excited
states of allene, ketene and diazomethane"
J. Mol. Structure (Theochem), 133 (1985) 235.
3. V. Galasso and G. Fronzoni
" Theoretical determination of the indirect nuclear spin-spin coupling
tensors, nuclear screening tensors, and magnetic susceptibilities of multiply
bonded systems via the Equation of Motion method"
J. Chem. Phys., 84 (1986) 3215.
4. G. Fronzoni and V. Galasso
" Ab initio study of the nuclear spin-spin coupling constants and magnetic
shielding constants in silicon derivatives via the Equation of Motion
method"
Chem. Phys., 103 (1986) 29.
5. V. Galasso and G. Fronzoni
" Ab initio study of the J(BB) and J(BH) coupling constants in polyboranes via the coupled-Hartree-Fock and Equation of Motion methods"
J. Chem. Phys., 85 (1986) 5200.
6. G. Fronzoni and V. Galasso
" Theoretical ab initio calculation of the indirect nuclear spin-spin
coupling constants of monohetero cyclopropanes and cyclopropenes
via the Equation of Motion method"
J. Magn. Resonance, 71 (1987) 229.
7. G. Fronzoni and V. Galasso
" Ab initio study of the low-lying excited states of cyclopropene
by the Equation of Motion method"
Chem. Phys. Letters, 133 (1987) 307.
8. G. Fronzoni and V. Galasso
" Green's Function ab initio study of the outer valence ionization
energies of monoheterocyclopropenes"
J. Mol. Structure (Theochem), 150 (1987) 67.
9. A. Lisini, G. Fronzoni
and P. Decleva
" An analysis of Configuration Interaction model spaces for the study of
the core photoelectron spectra of small molecules"
J. Phys. B: At. Mol. Opt. Phys., 21 (1988) 3653.
10. P. Decleva, G. Fronzoni,
G. De Alti and A. Lisini
" 2h-1p correlation effects and virtual model spaces for the description
of photolelectron spectra of complex molecules"
J. Mol. Structure (Theochem), 184 (1989) 49.
11. P. Decleva, G. Fronzoni
and A. Lisini
" Theoretical study of the correlation effects in
the photoelectron spectrum of bis(*-allyl)nickel"
Chem. Phys., 134 (1989) 307.
12. P. Decleva, G. De Alti,
G. Fronzoni and A. Lisini
" Theoretical study of the satellite structure in the photoelectron
spectra of Neon and Argon"
J. Phys. B: At. Mol. Opt. Phys., 23 (1990) 3777.
13. P. Decleva, G. Fronzoni,
G. De Alti and A. Lisini
" Theoretical study of the electronic structure and photoelectron spectra
of Ni(CO)4, Co(CO)3NO, Fe(CO)2(NO)2, MnCO(NO)3 and Cr(NO)4"
J. Mol. Struct. Theochem, 226 (1991) 265.
14. A. Lisini, P. Decleva
and G. Fronzoni
" Theoretical study of the satellite structure in the valence
photoelectron spectra of the second and third row hydrides"
J. Mol. Struct. Theochem,
228 (1991) 97.
15. P. Decleva, G. Fronzoni
and A. Lisini
" Correlation effects on ionization energies. A comparison of
ab initio and LDA results"
in:"Density functional methods in Chemistry",
J.K. Labanowski and J.W. Andzelm
Editors (Springer, New York 1991) p. 323.
16. A. Lisini, M. Brosolo,
P. Decleva and G. Fronzoni
" Many-body effects in the valence photoelectron spectra of the third row
hydrides: a configuration interaction approach"
J. Mol. Struct. Theochem, 253 (1992) 333.
17. G. Fronzoni, G. De Alti,
P. Decleva and A. Lisini
" CI calculations of the inner and outer photoelectron
spectra of the fourth row hydrides"
J. Electron Spectry., 58 (1992) 375.
18. M. Brosolo, P. Decleva,
G. Fronzoni and A. Lisini
"A comparative study of the satellite structures in the
photoelectron spectra of the Ne, Ar and Kr
isoelectronic hydrides"
J. Mol. Struct. Theochem,
262 (1992) 233.
19. P. Decleva, G. De Alti,
G. Fronzoni and A. Lisini
" CI models for the description of many-body effects in the
photoionization spectra"
in: "Synchrotron Radiation and Dynamic Phenomena",
AIP Conference Proceedings No. 258
(New York, 1992) p. 80.
20. P. Decleva, G. Fronzoni
and A. Lisini
" 2p excitation spectra of transition metal compounds as a probe of local
electronic structure: a theoretical determination"
Chem. Phys., 168 (1992) 51.
21. G. Fronzoni, P. Decleva,
A. Lisini and M. Ohno
" 2p-3d excitations in transition metal compounds. A computational
investigation on Fe(CO)5, Fe(Cp)2 and Cr(CO)6"
J. Electron Spectry., 62 (1993) 245.
22. M. Ohno, P. Decleva
and G. Fronzoni
"Many-body calculations of the core excitations spectra of N2 and NiN2: Inequivalent N atoms and disappearance of the
giant shakeup satellite in NiN2"
Surf. Sci., 284 (1993) 372.
23. A. Lisini, P. Decleva
and G. Fronzoni
"Quasidegenerate perturbation theory applied to
the calculation of excitation spectra"
Chem. Phys., 171 (1993) 159.
24. G. Fronzoni, P. Decleva
and A. Lisini
"Ab-initio calculation of K shell absorption spectra
in transition metal compounds"
Chem. Phys., 174 (1993) 57.
25. A.Baldovin, G.de Alti, P.Decleva, G.Fronzoni and A.Lisini
"Ab-initio calculations of the core ionization spectra of double bond
containing hydrocarbons"
Chem.Phys., 176 (1993) 67.
26. A. Lisini, G. Fronzoni
and P. Decleva
"Theoretical study of many-body effects in the photoelectron spectra of
unsaturated hydrocarbons"
Int. J. Quantum Chem., 52 (1994) 527.
27. G. Fronzoni, P. Decleva,
A. Lisini and G. De Alti
"Ab-initio CI investigation of valence photoelectron spectra of
conjugated hydrocarbons"
J. Electron Spectry., 69 (1994) 207..
28. P. Decleva, G. Fronzoni,
A. Lisini and M. Stener
"Molecular orbital description of core excitation spectra in
transition metal compounds. An ab-initio CI calculation on
TiCl4 and isoelectronic molecules"
Chem. Phys., 186 (1994) 1.
29. F. Guillot, C. Dezarnaud-Dandine,
M. Tronc, A. Lisini, P. Decleva and G. Fronzoni
" Experimental and ab initio study of the molybdenum K and L edge
excitation in Mo(CO)6 and MoF6"
Chem. Phys., 191 (1995) 289.
30. G. Fronzoni, G. De Alti,
P. Decleva and A. Lisini
" Correlation effects in core and valence photoelectron spectra of alkene
molecules"
Chem. Phys., 195 (1995) 171.
31. F. Guillot, C. Dezarnaud-Dandine,
M. Tronc, A. Modelli, A. Lisini, P. Decleva and G. Fronzoni
" Empty levels in Germanium compounds studied by XAS, IEELS, ETS, DEA and
ab initio calculations: GeH4, GeCl4 and Ge(CH3)3Cl"
Chem. Phys., 205 (1996) 359.
32. G. Fronzoni and A. Lisini
"A theoretical investigation on the core processes of 1-alkenes"
Chem. Phys. 207, 1 (1996) .
33. G. Fronzoni, M. Stener,
A. Lisini and P. Decleva
"Ab initio and Density Functional calculations of core excitation spectra
of CO, H2CO and F2CO"
Chem. Phys. 210, 447 (1996) .
34. G. Fronzoni and P. Decleva
"Highly correlated QDPT-CI calculations of valence and core photoelectron
spectra of Ne",
Chem. Phys., 220 , 15(1997).
35. M. Stener, G. De Alti,
G. Fronzoni and P. Decleva,
"TDLDA calculations of photoionization cross section and asymmetry
parameter profiles of alkaline-earth atoms",
Chem. Phys. 222, 197 (1997).
36. G. Fronzoni, M. Stener,
P. Decleva and G. De Alti,
"Theoretical study of the Cl 1s and 2p near edge photoabsorption
spectra of HCl by accurate ab-initio CI and density
functional approaches",
Chem. Phys., 232, 9 (1998).
37. G. Fronzoni and P. Decleva,
"Ab-initio CI calculations of the C 1s and Cl 1s and 2p core excitation
spectra of the freon molecules: CCl4, CFCl3, CF2Cl2
and CF3Cl",
Chem. Phys. 237, 21 (1998).
38. G. Fronzoni, M. Stener
and P. Decleva,
"Theoretical study of the excited and continuum states in the NEXAFS
region of Cl2",
Phys. Chem. Chem. Phys., 1 (1999) 1405.
39. G. Fronzoni, M. Stener
and P. Decleva,
"Theoretical description of the NEXAFS Cl 1s and 2p spectra of ClF and ClF3",
Chem. Phys., 246 (1999) 127.
40. M. Stener, G. Fronzoni,
M. Venuti and P. Decleva
"Photoionization of M@C60 (M = Li, Na, K) by large scale one-centre density functional explicit continuum
wave-function",
Chem. Phys. Lett., 309 (1999) 129.
41. P. Decleva, G. De Alti,
G. Fronzoni and M. Stener
"Theoretical study of resonances in the metal core photoionization of
M@C60 (M = Li, Na, K)",
J. Physics. B: At. Mol. Opt. Phys, 32 (1999) 4523.
42. G. Fronzoni, G. De Alti
and P. Decleva
"Theoretical C1s and O1s core shake-up spectra of CO by highly correlated
QDPTCI approach"
J. Physics. B: At. Mol. Opt. Phys., 32 (1999) 5357.
43. M. Stener, G. Fronzoni,
S. Furlan and P. Decleva
"Photoionization of [(C6H6)2Cr] with the explicit continuum B-spline
density functional
method"
J. Chem. Phys., 114 (2001) 306.
44. Elisabetta Iengo,
Ennio Zangrando, Stefano Mestroni, Giovanna Fronzoni,
Mauro Stener and Enzo Alessio,
"Complexed bridging ligands: oxorhenium(V)
compounds with mono-coordinated pyrazine or
pyrimidine as versatile building-blocks for the construction of polynuclear architectures"
J. Chem. Soc., Dalton Trans., (2001) 1338.
45. S. Stranges, M. Alagia,
G. Fronzoni and P. Decleva,
"High-Resolution Inner-Shell Photoabsorption and
Dissociation of Ozone"
J. Phys. Chem. A 105 (2001) 3400.
46. P. Colavita, G. De Alti,
G. Fronzoni, M. Stener and
P. Decleva
"Theoretical study of the valence and core photoemission spectra of
C60"
Phys. Chem. Chem. Phys., 3 (2001) 4481.
47. G. Fronzoni, M. Stener,
S. Furlan, and P.Decleva
" Theoretical study of the photoionization shape resonances of Cobaltocene and Nickelocene
"
Chem. Phys., 273 (2001) 117.
48. G. Fronzoni, P. Colavita,
M. Stener, G. De Alti, and
P. Decleva,
"Theoretical study of photoionization processes in Fe(C5H5)2"
J. Phys. Chem. A 105 (2001) 9800.
49. P. Decleva, S. Furlan,
G. Fronzoni and M. Stener
"High energy oscillations in the valence photoionization partial cross
section of C60"
Chem. Phys. Lett. 348 (2001) 363.
50. D. Toffoli, M. Stener,
G. Fronzoni and P. Decleva
“Convergence of the multicenter B-spline DFT approach for the continuum”
Chem. Phys., 276, (2002) 25.
51. M. Stener, G. Fronzoni
and P. Decleva
“Time Dependent Density Functional Study of the Symmetry Resolved N 1s
Photoionization in N2“
Chem. Phys. Lett. 351, 469 (2002).
52. M. Stener, G. Fronzoni,
D. Toffoli, P. Colavita, S.
Furlan and P. Decleva
“Valence and core photoemission in M@C60 (M = Be, Mg, Ca)”
J. Physics B: At. Mol. Opt. Phys, 35, (2002) 1421
53. M. Stener, G. Fronzoni,
D. Toffoli and P. Decleva
“Time Dependent Density Functional Photoionization of CH4, NH 3, H2O and HF”
Chem. Phys., 282, 337 (2002).
54. G. Fronzoni, M. Stener
and P. Decleva
“Dramatic Response Effects in the photoionization of the second row
hydrides: a time dependent density functional investigation”
J. Chem. Phys. 118, 10051 (2003).
55. M. Stener, G. Fronzoni
and M. de Simone
“ Time Dependent Density Functional Theory of Core Electrons Excitations ”
Chem. Phys. Lett., 373, 115 (2003).
56.G. Fronzoni, M. Coreno,
M. de Simone, P. Franceschi, C. Furlani,
S. Furlan, K. C. Prince, M. Stener
and P. Decleva
“High Resolution Inner-shell Spectroscopy and ab-initio CI calculations on
TiCl4 and isoelectronic molecules”
Phys. Chem. Chem. Phys, 5, 2758 (2003).
57.G. Fronzoni, M. Stener
and P. Decleva
"Valence and core photoionization dynamics of acetylene by TD-DFT
continuum approach"
Chem. Phys. 298, 141-153 (2004).
58. M. Stener, G. Fronzoni,
D. Di Tommaso and P. Decleva
"Density Functional study on the Circular Dichroism
of photoelectron Angular Distribution from chiral derivatives of oxirane"
J. Chem. Phys. 120 3284-3296 (2004).
59. G. Fronzoni, M. Stener,
A. Reduce and P. Decleva
"Time Dependent Density Functional Theory Calculations of Ligand K-Edge
and Metal L-Edge X-Ray Absorption of a Series of Oxomolybdenum
Complexes"
J. Phys. Chem. A, 108 8467-8477 (2004).
60. S. Turchini, N. Zema,
G. Contini, G. Alberti, ,M.
Alagia,, S. Stranges, G. Fronzoni§, M. Stener§, P. Decleva§, and T. Prosperi
“ Photoelectron Circular Dichroism in the Angular
Distribution from Free Chiral Molecules: Experiment and Theory on Methlyl-Oxirane”
Phys. Rev. A 70 014502-1 (2004).
61. Alessandro Scarel, Barbara Milani,
Ennio Zangrando, Mauro Stener, Sara Furlan, Giovanna Fronzoni, Giovanni Mestroni, Serafino Gladiali, Carla Carfagna and Luca Mosca
"Palladium complexes with 3-alkyl-substituted-1,10-phenanthrolines: effect
of the remote alkyl substituent on the CO/olefin copolymerization
reactions"
Organometallics, 23 5593-5605 (2004).
62. M. Stener, G. Fronzoni
and R. De Francesco
"Core excitations in MgO: a DFT study with
cluster models"
Chem. Phys., 309 49-58 (2005).
63. G. Fronzoni, R. De Francesco and M. Stener .
" Time Dependent Density Functional Theory of X-Ray absorption
spectroscopy of alkaline-earth oxides"
J. Phys. Chem. B. 109 (20)
10332-10340 (2005).
64. Anna Giardini, Daniele Catone, Stefano Stranges,
Mauro Satta, Mario Tacconi, Susanna Piccirillo,
Stefano Turchini, Nicola Zema, Giorgio Contini,
Tommaso Prosperi, Pietro Decleva, Devis
Di Tommaso, Giovanna Fronzoni, Mauro Stener, Antonello Filippi, Maurizio Speranza,
"Angle-Resolved Photoelectron
Spectroscopy of Randomly Oriented
3-Hydroxytetrahydrofuran Enantiomers"
Chem. Phys Chem, 6 1164-1168 (2005).
65. M. Stener, G. Fronzoni
and P. Decleva
"Time Dependent Density Functional Theory for molecular photoionization
with non-iterative algorithm and multicenter B-spline basis set: CS2 and C6H6
case studies”
J. Chem. Phys., 122 234301(1-11) (2005).
66. S. Stranges, S. Turchini,
M. Alagia, G. Alberti, G. Contini, P. Decleva, G. Fronzoni, M. Stener, N. Zema and T. Prosperi
"Valence Photoionization Dynamics in Circular Dichroism
of Chiral Free Molecules: the Methyl-Oxirane"
J. Chem. Phys. 122 244303(1-6) (2005).
67. G. Fronzoni, M. Stener,
P. Decleva, F. Wang, T. Ziegler, E. van Lenthe, E.J. Baerends
"Spin-orbit relativistic time dependent density functional theory
calculations for the description of core electron excitations: TiCl4 case
study"
Chem. Phys. Lett. 416 56-63 (2005).
68. P. Decleva, G. Fronzoni,
M. Stener, M. de Simone, M. Coreno,
J. C. Green, N. Hazari and O. Plekan
"Strong oscillations in molecular valence photoemission intensities"
Phys. Rev. Letters, 95 263401 (1-4) (2005).
69. M. Stener, D. Di Tommaso,
G. Fronzoni, P. Decleva and
I. Powis
"Theoretical study on the circular dichroism in
core and valence photoelectron angular distributions of camphor
enantiomers"
J. Chem. Phys., 124 024326 1-10 (2006).
70. M. Stener, D. Toffoli,
G. Fronzoni and P. Decleva
"Time Dependent Density Functional study of the photoionization dynamics
of SF6"
J. Chem. Phys, 124 114306 (1-13) (2006).
71. D. Di Tommaso, M. Stener,
G. Fronzoni, and P. Decleva
"Conformational Effects on Circular Dichroism in
the Photoelectron Angular Distribution"
ChemPhysChem, 7 924-934 (2006).
72. G. Fronzoni, R. de Francesco, M. Stener, M. Causa'
" X-Ray absorption spectroscopy of titanium oxide by Time Dependent
Density Functional calculations "
J. Phys. Chem. B, 110 9899-9907 (2006).
73. D. Toffoli, M. Stener,
G. Fronzoni and P. Decleva
"Photoionization Cross Section and Angular Distribution Calculations of
Carbon Tetrafluoride"
J. Chem. Phys., 124 214313 (1-10) (2006).
74. R. De Francesco, M. Stener, M. Causà, D. Toffoli and G. Fronzoni
"Time Dependent Density Functional investigation of the near-edge
absorption spectra of V2O5"
Phys. Chem. Chem. Phys., 8 4300-4310 (2006).
75. J. Durand, E. Zangrando, M, Stener,
G. Fronzoni, C. Carfagna,
B. Binotti, P. C. J. Kamer,
C. Muller, M. Caporali, P. W. N. M. van Leeuwen, D. Vogt and B. Milani
"Long-Lived Palladium Catalysts for CO/Vinyl Arene
Polyketones Synthesis: A Solution to Deactivation
Problems"
Chem. Eur. J., 12 7639 - 7651 (2006).
76. G. Fronzoni, R. De Francesco, M. Stener and P. Decleva
"Spin-Orbit Relativistic calculations of the core excitation spectra of
SO2"
J. Chem. Phys., 126 134308 (1-10) (2007).
77. M. Stener, D. Toffoli,
G. Fronzoni, P. Decleva
"Recent advances in molecular photoionization by density functional theory
based approaches"
Theor. Chem. Acc., 117 943 - 956 (2007).
78. M. Stener, A. Nardelli,
R. De Francesco and G. Fronzoni
"Optical excitations of gold nanoparticles: a quantum chemical scalar
relativistic Time Dependent Density Functional study"
J. Phys. Chem. C, 111 11862 - 11871 (2007).
79. R. De Francesco, M. Stener and G. Fronzoni
“TDDFT calculations of NEXAFS spectra of model systems for SO2 adsorbed on the MgO(100) surface”:
J. Phys. Chem. C, 111 13554 - 13563 (2007).
80. M. Stener , A. Nardelli
and G. Fronzoni
"Spin-orbit effects in the photoabsorption of
WAu12 and MoAu12: a relativistic Time Dependent Density Functional study"
J. Chem. Phys., 128 134307 (1-9) (2008).
81. M. Causà, V. Barone, M.
Stener and G. Fronzoni
“Electrostatic effects on cluster simulation of ionic crystals and surfaces”
Journal of Physics: Conference Series, 117 012009 (1-8) (2008)
82. R. De Francesco, M. Stener and G. Fronzoni
“S K-edge NEXAFS Spectra of Model Systems for SO2 on TiO2 (110) : a TDDFT
Simulation”
Phys. Chem. Chem. Phys. 11 1146-1151 (2009).
83. A. Kivimäki, J. Alvarez Ruiz, M. Coreno, M. Stankiewicz, G. Fronzoni and P. Decleva
“Photoelectron spectroscopy of sulphur L levels in
the SF5CF3 molecule”
Chem. Phys., 353 (2008) 202.
84. M. Stener, A. Nardelli
and G. Fronzoni
"Theoretical study on the photoabsorption of
MAul2- (M = V, Nb, Ta)"
Chem. Phys. Lett. 462 358-364 (2008).
85. G. Fronzoni, M. Stener,
P. Decleva, M. de Simone, M. Coreno,
P. Franceschi, K. Prince, C. Furlani
“X-Ray absorption spectroscopy of VOCl3, CrO2Cl2 and MnO3Cl : an experimental and
theoretical study”
J. Phys. Chem. A 113, 2914 - 2925 (2009).
86. P. Decleva, G. Fronzoni,
A. Kivimäki, J. Álvarez
Ruiz and S. Svensson
“Shake-up transitions in S 2p, S 2s and F 1s photoionization of the SF6
molecule”
J. Phys. B: At. Mol. Opt. Phys. 42 (2009) 055102.
87. M. Stener, G. Fronzoni
and P. Decleva
“Time Dependent Density Functional Theory descritption
of giant resonances in transition metal complexes : the photoionization
dynamics of Cr(CO)6”
Chem. Phys., 361 (2009) 49.
88. A. Nardelli, G. Fronzonia
and M. Stener
“Theoretical study on the X-Ray absorption at the sulphur
K-edge in gold nanoparticles protected by thiolates”
J. Phys. Chem. C, 113 (2009) 14844.
89. A. Kivimäki J.
Álvarez-Ruiz, M. Coreno, M.
Stankiewicz, G. Fronzoni,
M. Stener and P. Decleva
“S 2p photoabsorption
of the SF5CF3 molecule: Experiment, theory and comparison
with SF6”
Chem. Phys., 375 (2010) 101.
"Partial photoionization cross sections of C60 and C70: a gas versus adsorbed phase
comparison"
Surface Science, 604 (2010) 19040-1944.
92. R. De Francesco,
M. Stener and G. Fronzoni
“Computational investigation of the L2,3-edge spectra of bulk and
(110) surface of rutile TiO2”
93. Stener M.; Bolognesi P.; Coreno M.; O'Keeffe P.; Feyer V.;
Fronzoni G.; Decleva P.; Avaldi L.; Kivimäki A. ;
“Photoabsorption and S 2p photoionization of the SF6
molecule: resonances in the excitation energy range of 200-280 eV”
J. Chem. Phys., 134 (2011) pp.174311 1-174311 9.
Phys. Chem. Chem. Phys. 13. (2011) pp.12517-12528.
95. Toffoli D.; Stener M.; Fronzoni G.; Decleva P.;
“Computational characterization of the HOMO-2 photoemission intensity
oscillations in C60”
Chem. Phys. Letters, 516 (2011) pp.154-157.
96. De Francesco
R.; Stener M.; Fronzoni G.;
“Theoretical
Study of Near Edge X-Ray Absorption Fine Structure Spectra of Metal Phthalocyanines at C And N K-Edges”
J. Phys. . Chem. A, 116 (2012) pp. 2885-2894.
97. Decleva P.; Fronzoni G.; Stener M.;
“Giant
correlation effects in the photoelectron spectrum of Ni(C3H5)2: clues from
accurate calculation of ionization cross-sections”
Theor. Chem. Accounts 131 (2012) pp.1185-1-1185-9.
“C–C
bond unsaturation degree in monosubstituted ferrocenes formolecular
electronics investigated by a combined near-edge x-rayabsorption
fine structure, x-ray photoemission spectroscopy, and density functional theory
approach”
J. Chem. Phys. 136 (2012) pp.134308-1-134308-11.
99. Fronzoni G. ; Balducci G.; De
Francesco R.; Romeo M.; Stener M.;
“Density
functional theory simulation of NEXAFS spectra of molecules adsorbed on
surfaces: C2H4 on Si(100) case study”
J. Phys. Chem. C 116 (2012) pp.18910-18919.
100. Mauro Stener; Giovanna Fronzoni; Renato
de Francesco;
“Time
Dependent Density Functional Theory of core electron excitations: from
implementation to applications”
Theoretical and Computational Developments in Modern Density Functional Theory.
New York. NOVA PUBLISHER. (2012) pp.103-148.
101. Fronzoni G.; De Francesco R.; Stener
M.;
“L2,3
edge photoabsorption spectra of bulk V2O5: A two
components relativistic time dependent density functional theory description
with finite cluster model”
J. Chem. Phys. 137 (2012) pp.224308 1-224308 7.
102. Oscar Baseggio; Michele Romeo; Giovanna Fronzoni;
Mauro Stener;
“The
near-edge X-ray-absorption fine-structure of O2 chemisorbed on Ag(110) surface
studied by density functional theory”
Surf. Science 616 (2013) pp.178-185.
103. Weijie Hua; Guangjun Tian; Giovanna Fronzoni; Xin Li;
Mauro Stener; Yi Luo;
“Fe
L-Edge X-ray Absorption Spectra of Fe(II) Polypyridyl
Spin Crossover Complexes from Time-Dependent Density Functional Theory”
J. Phys. Chem. A 117 (2013) pp.14075-14085.
104. M. Romeo; G. Balducci; M. Stener; G. Fronzoni;
“N1s
and C1s Near-Edge X-ray Absorption Fine Structure Spectra of Model Systems for
Pyridine on Si(100): A DFT Simulation”
J. Phys. Chem. C 118 (2014) pp.1049-1061.