|
221 |
“The Structural
Relaxation of the a-Al2O3
(0001) – An Investigation of Potential Errors”, J.R.B. Gomes, I. de P.R.
Moreira, P. Reinhardt, A. Wander, B. G. Searle, N.M. Harrison and F. Illas,
Chem. Phys. Lett., 341
(2001) 412-418 |
|
220 |
"Stability and optical properties of
silver atoms in KCl", J.A., Aramburu, M.T. Barriuso, C.
Sousa, C. de Graaf, M. Moreno and F. Illas, Radiation Effects and Defects in
Solids, 154, (2001) 249-253 |
|
219 |
"Multiconfigurational
perturbation theory, an efficient tool to predict magnetic coupling
parameters in biradicals, molecular complexes and ionic insulators",
C. de Graaf, C. Sousa, I. de P.R. Moreira and F.
Illas, J. Phys. Chem. A, 105 (2001) 11371-11378 |
|
218 |
“The adsorption of nitromethane on the Au(111) surface”, J.R.B. Gomes and F. Illas, Int. J.
Mol. Sci., 2 (2001) 211-220 |
|
217 |
"The
competition between chemical bonding and magnetism in the adsorption of
atomic Ni on MgO(100)", A. Markovits, M.K.
Skalli, C. Minot, G. Pacchioni,
N. López and F. Illas, J. Chem. Phys., 115 (2001) 8172-8177 |
|
216 |
"On
the accurate prediction of the optical absorption energy of F-centers in MgO from explicitly correlated ab initio
cluster model calculations", C. Sousa and F. Illas, J. Chem. Phys.,
115 (2001) 1435-1439 |
|
215 |
"A
relationship between electronic structure effective parameters and Tc
in monolayered cuprate superconductors",
I. de P. R. Moreira, D. Muñoz, F. Illas, C. de Graaf and M. A. Garcia-Bach,
Chem. Phys. Lett., 345 (2001) 183-188 |
|
214 |
"Adsorption
of CO at Palladium Monolayers Deposited on Pt(111) electrodes. Combined Spectroelectrochemical and Theoretical study ",
Alfred Gil, Anna Clotet, Josep
M. Ricart, Francesc Illas, Bernabé
Álvarez, Antonio Rodes and Juan Miguel Feliu, J. Phys. Chem. B 105 (2001) 7263-7271 |
|
213 |
"Density
Functional Studies on the Adsorption and Decomposition of SO2 on
Cu(100)", J.A. Rodríguez, J.M. Ricart, A. Clotet and F. Illas, J. Chem. Phys., 115 (2001) 454-465 |
|
212 |
"First-principles
study of the adsorption of formaldehyde on the clean and atomic oxygen
covered Cu(111) surface", J.R.B. Gomes, J.A.N.F. Gomes and F. Illas,
J. Mol. Catal. A, 170 (2001) 187-193 |
|
211 |
"Vibrational
frequencies of CO adsorbed on silica supported Mo atoms from density
functional calculations", N. López, F. Illas and G. Pacchioni, J. Mol. Catal. A,
170 (2001) 175-186 |
|
210 |
"Charge
density analysis of triplet and broken symmetry states relevant to magnetic
coupling in systems with localised spin moments", H. Chevreau, I. de P.R. Moreira, B. Silvi,
F. Illas, J. Phys. Chem. A, 105 (2001) 3570-3577 |
|
209 |
"Theoretical
study of the interaction of molecular hydrogen with PdCu(111) bimetallic
surfaces" C. Sousa, V. Bertin and F.
Illas, J. Phys. Chem. B, 105 (2001) 1817-1822 |
|
208 |
"Electronic
structure and magnetic properties of Co4 and Ni4
clusters supported on the MgO(001) surface", L. Giordano, G. Pacchioni, A.M. Ferrari, F. Illas, N. Rösch,
Surf. Sci., 473 (2001) 213-226 |
|
207 |
"The
adsorption of methyl nitrite on the Au(111) surface", J.R.B. Gomes,
F. Illas, Catal. Lett. 71 (2001) 31 |
|
206 |
"Electronic
structure and magnetic interactions of the spin chain compounds Ca2CuO3
and Sr2CuO3", C. de Graaf and F. Illas., Phys.
Rev. B 63 (2000) 014404 |
|
205 |
"Theoretical
study of the adsorption of urea related species on Pt(100)
electrodes" M. García-Hernández, U. Birkenheuer,
A. Hu, F. Illas and N. Rösch, Surf. Sci., 471
(2001) 151 |
|
204 |
"Electric
field effects on the ionic-neutral curve crossing of alkali halide molecules", C. Sousa, D. Domínguez, C. de Graaf
and F. Illas, J.Chem. Phys., 113 (2000) 9940-9947 |
|
203 |
"Core
exciton energies of bulk MgO, Al2O3 and SiO2
from explicitly correlated ab initio cluster model calculations ",
C. Sousa, C. de Graaf and F. Illas, Phys. Rev. B 62 (2000) 10013-10021 |
|
202 |
"Large-Scale
Matrix Diagonalization Methods by Direct Optimization of Taylor Expansion of
Rayleigh-Ritz Quotient up to Third Order", by J.M. Anglada, J.M. Bofill, I. de
P.R. Moreira and F. Illas, Chem. Phys. Lett., 329 (2000) 160 |
|
201 |
"Neutral
atoms in ionic lattices: Excited states of KCl:Ag0",
C. Sousa, C. de Graaf, F. Illas, M.T. Barriuso,
J.A. Aramburu, M. Moreno, Phys. Rev. B, 62 (2000)
13366-1337 |
|
200 |
"Neutral
atoms in ionic lattices: stability and ground state properties of KCl:Ag0", J.A. Aramburu, M. Moreno, I. Cabria, M.T. Barriuso, C.
Sousa, C. de Graaf and F. Illas, Phys. Rev. B, 62 (2000) 13356-13365 |
|
199 |
"Ab
initio study of the exchange coupling in oxalato-bridged
Cu(II) dinuclear complexes",
J. Cabrero, N. Ben amor, C. de Graaf, F. Illas and
R. Caballol, J. Phys. Chem. A, 104 (2000) 9983-9989 |
|
198 |
"Accurate
and efficient determination of higher roots in diagonalisation of large
matrices based in function restricted optimisation algorithms", J.M.
Bofill, I. de P.R. Moreira, J.M. Anglada and F. Illas, J. Comput.
Chem., 21 (2000) 1375-13866 |
|
197 |
"The
First Ferromagnetic Copper (II) Complex containing ferrocenecarboxylato
bridging ligands", C. López, R. Costa, F. Illas, E. Molins and E.
Espinosa, Inorg. Chem., 39 (2000) 4560-4565 |
|
196 |
"Molecular
Quantum Chemical approach to the magnetic interactions in the linear chain
compound Li2CuO2", C. de Graaf, I. de P.R.
Moreira, F. Illas, Int. J. Mol. Sci., 1 (2000) 28-38 |
|
195 |
"Ab
initio calculations of 29Si solid state NMR of silane and silanol
on silica", J. Casanovas, F. Illas and G. Pacchioni,
Chem. Phys. Lett., 326 (2000) 523 |
|
194 |
"A
theoretical study of catalytic coupling of propyne on Cu{111}",
A. Clotet, J.M. Ricart,
F. Illas, G. Pacchioni and R.M. Lambert, J. Am.
Chem. Soc., 122 (2000) 7573 |
|
193 |
"Magnetic
coupling in biradicals, binuclear complexes and wide gap insulators: A survey
of ab initio wave function and density functional theory approaches",
F. Illas, I de P.R. Moreira, C. de Graaf and V. Barone, Theoret.
Chem. Acc., 104 (2000) 265-272 |
|
192 |
"Reliability
of the cluster model approach to the Stark tuning rate of adsorbates on metal
surfaces: CO and OH- on Pt(111)",
M. García-Hernández, D. Curulla, A. Clotet and F. Illas, J. Chem. Phys., 113 (2000) 364 |
|
191 |
"Theoretical
study of CO2 activation on Pt(111)
induced by coadsorbed K atoms", J.M. Ricart, M.P. Habas, A. Clotet, D. Curulla and F.
Illas, Surf. Sci., 460 (2000) 170-181 |
|
190 |
"The
charge decomposition analysis of the chemisorption bond", M.
García-Hernández, A. Beste, G. Frenking
and F. Illas, Chem. Phys. Lett., 320 (2000) 222 |
|
189 |
"Accurate
prediction of large antiferromagnetic interactions in High-Tc HgBa2Can-1CunO2n+2+d (n=2,3) superconductor parent
compounds",
D. Muñoz, I. de P. R. Moreira, and F. Illas, Phys. Rev. Lett., 84 (2000) 1579 |
|
188 |
"Interaction
of H2 with strained rings at the silica surface from ab initio
calculations" N. López, M. Vitiello, F.
Illas and G. Pacchioni, J. Non-Crystalline Solids,
271 (2000) 51-63 |
|
187 |
"Mechanisms
of proton formation from interaction of H2 with E' and oxygen
vacancy centers in SiO2", N.
López, M. Vitiello, F. Illas and G. Pacchioni, J. Phys. Chem. B, 104 (2000) 5471-5477 |
|
186 |
"The
extent of relaxation of the a-Al2O3(0001)
surface and the reliability of empirical potentials", R. Baxter, P. Reinhardt,
N. López and F. Illas, Surf. Sci., 445 (2000) 448 |
|
185 |
"Methoxy
radical to formaldehide on clean and hydroxy
radical covered copper (111) surfaces: A DFT study", J.R.B. Gomes,
J.A.N.F Gomes and F. Illas , Surf. Sci., 443 (1999)
165 |
|
184 |
"A
detailed analysis of the magnetic coupling in CuF2", P.
Reinhardt, I. de P.R. Moreira, C. de Graaf, F. Illas and R. Dovesi, Chem. Phys. Lett., 319 (2000) 625 |
|
183 |
"29Si
solid state NMR of hydroxysl groups in silica from
first principle calculations", J.
Casanovas, F. Illas and G. Pacchioni, Material
Science & Engineering B, 68 (1999) 16 |
|
182 |
"Electronic
effects in the activation of supported metal clusters: A DFT study of H2
dissociation on Cu/SiO2", by N. López, F. Illas and G. Pacchioni, J. Phys. Chem. B, 103 (1999) 8552 |
|
181 |
"The
structure of metal supported catalysts: Molecular dynamics simulations of Pd
clusters growth on the MgO(100) surface",
by J. Oviedo, J. Fernández-Sanz, N. López and F. Illas, J. Phys. Chem. B, 104
(2000) 4342-4348 |
|
180 |
"Cu
Atoms and Clusters on Regular and Defect Sites of the SiO2 Surface.
Electronic Structure and Properties from First Principle Calculations",
G. Pacchioni, N. López and F.Illas, Faraday Transactions, 114 (1999) 209-222 |
|
179 |
"H2
cracking at SiO2 Defect Centers",
M. Vitiello, N. López, F. Illas and G. Pacchioni, J. Phys. Chem. A, 104 (2000) 4674-4684 |
|
178 |
"Reply
to the comment by A.G. Borisov and A. Kazansky",
by P.S. Bagus, M. García-Hernández
and F. Illas, Surface Science, 429 (1999) 345 |
|
177 |
"Ab
Initio Study of the Magnetic Interaction in the Spin-Ladder Compound SrCu2O3
", by C. de Graaf, I. de P.R. Moreira, F. Illas and R. L. Martin, Phys.
Rev. B, 60 (1999) 3457 |
|
176 |
"Ab
Initio Study of the Optical Transitions of F-centers
at Low-Coordinated Sites of the MgO Surface", by C. Sousa, G. Pacchioni and F. Illas, Surf. Sci., 429 (1999) 217 |
|
175 |
"Mechanisms
Responsible for Chemical Shifts of Core-Level Binding Energies and their
Relationship to Chemical Bonding", by P.S. Bagus,
F. Illas, G. Pacchioni and F. Parmigiani, J. Electr. Spectrosc. Relat. Phenom., 100 (1999) 215 |
|
174 |
"Bonding
and Coordination Modes of CO2 on Pd (111)", M.P. Habas, F. Mele, M. Sodupe and
F. Illas, Surface Science, 431 (1999) 208 |
|
173 |
"Through-bond
and through-space effects in the magnetic properties of nitroxide biradicals
by an integrated QM/MM approach including solvent effects" by V.
Barone, A. di Matteo, F. Mele, I. de P.R. Moreira and F. Illas, Chem. Phys.
Lett., 302 (1999) 240 |
|
172 |
"Ab
Initio Cluster Model Study of the Chemisorption of CO on Low Index Platinum
Surfaces ", by D. Curulla, A. Clotet, J. M. Ricart and F.
Illas, J. Phys. Chem. B, 103 (1999) 5246 |
|
171 |
"Similarities
and Differences in the Hartree-Fock and Density
Functional Description of the Chemisorption Bond", A. M. Márquez, N.
López, M. García-Hernández and F. Illas, Surf. Sci. 442 (1999) 463 |
|
170 |
"Ab
Initio Cluster Model Approach to the Chemisorption of NH3 on Pt(111)", by M. García-Hernández N. López, I. de
P.R. Moreira, J. C. Paniagua and F. Illas, Surf. Sci., 430 (1999) 18 |
|
169 |
"Ab
Initio Cluster Model Study of Electric Field Effects for Terminal and Bridge
Bonded CO on Pt(100) ", by D. Curulla, A. Clotet, J. M. Ricart and F. Illas, Electrochimica
Acta, 45 (1999) 639 |
|
168 |
"Ab
Initio Study of Magnetic Interactions in the KCuF3 and K2CuF4
Low-Dimensional Systems", by I. de P.R. Moreira and F. Illas, Phys.
Rev. B, 60 (1999) 5179 |
|
167 |
"Theoretical
Study of NH3 Chemisorption on Pt(111)",
by F. Illas, N. López, M. García-Hernández and I. de P.R. Moreira, J. Mol.
Struct. (THEOCHEM), 458 (1999) 93 |
|
166 |
"Ab
initio theory of metal deposition on SiO2. |
|
165 |
"Comment
on "First Principles determination of the bonding mechanism and
adsorption energy for CO/MgO(100)" by L. Chen,
R. Wu, N. Kioussis and Q. Zhang", by F.
Illas, G. Pacchioni, A. Pelmenschikov,
L.G.M. Pettersson, C. Pisani and R. Dovesi K.M. Neyman, N. Rösch, , Chem. Phys. Lett., 306 (1999) 202 |
|
164 |
"Ab
initio cluster model comparative study of atomic oxygen and sulphur
chemisorption on Pt(111) surface. Relevance to
heterogeneous catalysis", by F. Illas, A. Clotet
and J.M. Ricart, Catal.
Today, 50 (1999) 613 |
|
163 |
"Magnetic
coupling in the weak ferromagnet CuF2", by P. Reinhardt,
M.P. Habas, R. Dovesi, I.
de P.R. Moreira and F. Illas, Phys. Rev. B, 59 (1999) 1016 |
|
162 |
"Ab
Initio Systematic Determination of the t-J Effective Hamiltonian Parameters
for Superconducting Cu Oxides", by C. J. Calzado,
J. F. Sanz, J.-P. Malrieu and F. Illas, Chem. Phys.
Lett., 307 (1999) 102 |
|
161 |
"Local
character of magnetic coupling in ionic solids", by I. de P.R.
Moreira, F. Illas, C.J. Calzado, J.F. Sanz, J.P. Malrieu, N. Ben Amor and D. Maynau, Phys. Rev. B, 59 (1999) R6593 |
|
160 |
"Theoretical
Study of Bonding of Carbon Trioxide and Carbonate on Pt(111):
Relevance to the interpretation of "in Situ" vibrational
spectroscopies", by A. Markovits, M.
García-Hernández, J.M. Ricart and F. Illas, J.
Phys. Chem., 103 (1999) 509 |
|
159 |
"Adhesion
energy of Cu atoms on the MgO(001) surface"
by N. López, F. Illas, N. Rösch and G. Pacchioni, J. Chem. Phys., 110 (1999) 4873 |
|
158 |
"Adsorption
of Cu, Pd and Cs Atoms on Regular and Defect Sites of the SiO2
surface defects", by N. López, F. Illas and G. Pacchioni,
J. Am. Chem. Soc., 121 (1999) 813 |