|
157 |
"Interaction of CO and NO with PdCu(111) surfaces", by F. Illas, N. López, J.M. Ricart, A. Clotet, J.C. Conesa
and M. Fernández-García, J. Phys. Chem., 102 (1998) 8017 |
|
156 |
"Electric Field effects on the vibrational frequency and bonding
mechanism of CO on Pt(111)",by F. Illas, F.
Mele, D. Curulla, A. Clotet
and J.M. Ricart, Electrochim.
Acta, 44 (1998) 1213 |
|
155 |
"A new analysis of image charge theory", by M.
García-Hernández, P.S. Bagus and F. Illas, Surf.
Sci., 409 (1998) 69 |
|
154 |
"Optical properties of surface and bulk F center
in MgO from ab initio cluster model calculations", by F. Illas and
G. Pacchioni, J. Chem. Phys., 108 (1998) 7835 |
|
153 |
"Ab initio modelling of metal-support interface: The interaction of
Ni, Pd and Pt on MgO(100)", by |
|
152 |
"Magnetic coupling in ionic solids studied by density functional
theory", by F. Illas and R. Martin, J. Chem. Phys., 108 (1998) 2519 |
|
151 |
"Study of the heterometallic Bond Nature in PdCu(111)
Surfaces", by M. Fernández-García, J.C. Conesa, A. Clotet, J.M. Ricart, N. López
and F. Illas, J. Phys. Chem. B, 102 (1998) 141 |
|
150 |
"Bonding of atomic S to Pt(111) from ab initio explicitly correlated
cluster model wavefunctions" by F. Illas, J.M. Ricart
and A. Clotet, J. Phys. Chem., 101 (1997) 9732 |
|
149 |
"Antiferromagnetic Exchange Interactions from Hybrid Density
Functional Theory" by R.L. Martin and F. Illas, Phys. Rev. Lett., 79
(1997) 1539 |
|
148 |
"Remarks on the proper use of the broken symmetry approach to magnetic
coupling" by R. Caballol, O. Castell, F.
Illas, J.P. Malrieu and I.P.R. Moreira, J. Phys.
Chem. A, 101 (1997) 7860 |
|
147 |
"The Nature of Metal-Oxide Chemical Bond: Electronic Structure of PdMgO and PdOMg molecules"
by |
|
146 |
"Absence of collective effects in Heisenberg systems with localized
magnetic moment" by F. Illas, I.P.R. Moreira, C. de Graaf, O.
Castell and J. Casanovas, Phys. Rev. B, 56 (1997) 5069 |
|
145 |
"The importance of 2s bonding contributions for the core level binding
energies in organic compound" by P.S. Bagus,
F. Illas and J. Casanovas, Chem. Phys. Lett., 272 (1997) 168 |
|
144 |
"Electric field effects in heterogeneous catalysis" by G. Pacchioni, J.R. Lomas and F. Illas, J Mol. Catal., 119 (1997) 263 |
|
143 |
"Effect of the Madelung potential in the structure and bonding of
metal-oxide systems: Cu on MgO(100)" by N. López and F. Illas, J
Mol. Catal., 119 (1997) 177 |
|
142 |
"Charge displacement analysis: A new general method to estimate atomic
charges in molecules and clusters" by P.S. Bagus,
A. Clotet, D. Curulla, F.
Illas and J.M. Ricart, J Mol. Catal.,
119 (1997) 3 |
|
141 |
"Effect of surface relaxation and rumpling on the vibrational spectrum
of NO adsorbed on a Cu2O surface" by M. Fernández-García,
J.C. Conesa and F. Illas, J Mol. Catal., 119 (1997)
87 |
|
140 |
"On the interpretation of X-Ray Photoelectron Spectra of S-containing pyrolised carbonaceous materials", by J.
Casanovas, J.M. Ricart, F. Illas and J.M. Jiménez-Mateos, Fuel, 76 (1997) 1347 |
|
139 |
"Ab initio theoretical comparative study of magnetic coupling in KNiF3
and K2NiF4" by I. de P. R. Moreira and F.
Illas, Phys. Rev. B, 55 (1997) 4129 |
|
138 |
"On the magnetic coupling of NiO"
by C. de Graaf, F. Illas, R. Broer and W. C.
Nieuwpoort, J. Chem. Phys., 106 (1997) 3287 |
|
137 |
"Ab initio study of the magnetic coupling in Na6Fe2S6"
by M. Mödl, A. Povill, J.
Rubio and F. Illas, J. Phys. Chem. A, 101 (1997)
1526 |
|
136 |
"The importance of correlation effects on the bonding of atomic oxygen
on Pt(111)" by F. Illas, J. Rubio, J. M. Ricart, and G. Pacchioni, J.
Chem. Phys., 105 (1996) 7192 |
|
135 |
"Ab initio cluster model study of geometry and bonding character of
atomic nitrogen chemisorbed on the Cu(100) and
Ag(100) surface" by J.M. Ricart, J. Torras, J. Rubio and F. Illas, Surf. Sci., 374 (1997) 31 |
|
134 |
"Consequences of chemical bonding on the adiabaticity of gas-surface
reactions" by F. Illas, J. Rubio, C. Sousa, A. Povill,
S. Zurita, M. Fernández-García, J. M. Ricart, A. Clotet and J.
Casanovas, J. Mol. Struct. (THEOCHEM), 371 (1996) 257 |
|
133 |
"On the bonding mechanism of CO to Pt(111)
and its effect on the vibrational frequency of chemisorbed CO" by F.
Illas, S.Zurita, A.M.Marquez
and J.Rubio,Surf. Sci., 376 (1997) 279 |
|
132 |
"Novel mechanisms for core level shifts in organic compounds"
by P. S. Bagus, F. Illas, J. Casanovas, J. M.
Jiménez-Mateos, J. Elec. Spec. Related Phenomena,
83 (1997) 151 |
|
131 |
"Importance of Madelung potential in quantum chemical modeling of ionic surfaces" by G.Pacchioni, A.M. Ferrari, A.M.Marquez and F. Illas, J.Comput.Chem.,
18 (1996) 617 |
|
130 |
"Origin of the large N 1s Binding Energy in X-ray photoelectron
Spectra of calcined carbonaceous materials" by J.Casanovas, J.M.Ricart,
J. Rubio, F.Illas and J.M. Jimenez Mateos, J.Am.Chem.Soc., 118
(1996) 8071 |
|
129 |
"Quantum-chemical study of electrochemical promotion in catalysis"
by G. Pacchioni, F. Illas, S. Neophytides,
and C. G. Vayenas, J. Phys. Chem., 100 (1996) 16653 |
|
128 |
"Structure and Bonding in metal-oxide systems: The CuMgO
and CuCaO molecular systems" by N.López and F.Illas,
J.Phys.Chem.,100 (1996) 16275 |
|
127 |
"Electronic effects in the d-d spectrum of NiO"
by A. Lorda, F. Illas, and P. S. Bagus, Chem. Phys. Lett., 256 (1996) 377 |
|
126 |
"Physical mechanisms responsible for core-level shifts of alkali
metals adsorbed on Si(111)" by A. Clotet, J. M. Ricart, and F.
Illas, Surf. Sci., 364 (1996) 89 |
|
125 |
"Ab initio electronic structure of PtH+,
PtH, Pt2 and Pt2H from a
one-electron pseudopotential approach" by S. Zurita,
J. Rubio, F. Illas, and J. C. Barthelat, J. Chem.
Phys., 104 (1996) 8500 |
|
124 |
"Geometry, vibrational frequencies and bonding mechanism of NO
adsorbed on Cu(111)" by F. Illas, J. M. Ricart and M. Fernández-García, J. Chem. Phys., 104
(1996) 5647 |
|
123 |
"Theoretical Study of the interaction of alkali-metal atoms with CO2"
by F. Mele, |
|
122 |
"Hybrid quantum-mechanical and molecular mechanics study of Cu atoms
deposition on SiO2 surface deffects",
by N. López, G. Pacchioni, F. Maseras
and F. Illas, Chem. Phys. Lett., 294 (1998) 611 |