|
268 |
“Comparative
theoretical study of the structure and bonding of propyne on the Pt(111) and
Pd(111) surfaces”, A. Valcárcel, A. Clotet, J. M. Ricart and F.
Illas, Chem. Phys., 309 (2005) 33-39 |
|
267 |
“First
principle analysis of the stability and diffusion of oxygen vacancies in
metal oxides”, J. Carrasco, N. Lopez and F. Illas, Phys. Rev. Lett., 93 (2004) 225502 (1-4) |
|
266 |
“Theoretical
interpretation of the IR spectrum of propyne Cu(111)”, A. Clotet, A.Valcarcel ,
J.M. Ricart and F. Illas, J. Phys. Chem. B, 108 (2004)
18297-18305 |
|
265 |
“Structural
and spectroelectrochemical study of carbonate and
bicarbonate adsorbed on Pt(111) and Pd/Pt(111) electrodes”, A. Berná, A. Rodes, J. M. Feliu, F. Illas, A. Gil, A. Clotet
and J. M. Ricart, J. Phys. Chem B, 108 (2004)
17928-17939 |
|
264 |
“Onde param os electrões?”, by J. R. B, Gomes, B. Silvi, F. Illas, Boletim da Sociedade Portuguesa de Química 94 (2004)41-48 |
|
263 |
“Extent
and Limitations of Density Functional Theory in describing Magnetic Systems”,
F. Illas, I. de P. R. Moreira, J.M. Bofill and
M. Filatov, Phys. Rev. B, 70 (2004) 132414 (1-4) |
|
262 |
“Optical
properties of Cu nano-clusters supported on MgO(100)”,
A. Del Vitto, C. Sousa, F. Illas, G. Pacchioni, J. Chem. Phys., 121 (2004) 7457-7466 |
|
261 |
“A DFT Study of Co, Rh and Ir Atoms Deposited on the a-Al2O3
(0001) Surface”, N.
Cruz Hernández, A. Márquez, J. F. Sanz, J. R. B. Gomes
and F. Illas, J. Phys. Chem. B, 108 (2004) 15671-15678 |
|
260 |
“When Langmuir is too simple: H2 dissociation on Pd(111) at high coverage”, N. Lopez, Z. Lodziana, F. Illas and M. Salmeron, Phys. Rev. Lett., 93(2004) 146103 (1-4) |
|
259 |
“Combining
molecular dynamics and ab initio
quantum-chemistry to describe electron transfer reactions in electrochemical
environments” D. Domínguez-Ariza, C. Hartnig,
C. Sousa and F. Illas, J. Chem. Phys., 121 (2004) 1066-1073 |
|
258 |
“Bonding of NH3, CO and NO to NiO
and Ni-doped MgO: a problem for DFT”, G. Pacchioni, C.
Di Valentin, D. Dominguez-Ariza, F. Illas, T. Bredow,
T. Klüner, V. Staemmler,
J. Phys.: Condens. Matter 16 (2004) S2497–S2507 |
|
257 |
“Ab
Initio Theory of Magnetic Interactions at Surfaces”, C. Sousa, C. de
Graaf, N. Lopez, N. M. Harrison and F. Illas, J.
Phys.: Condens. Matter 16 (2004) S2557–S2574 |
|
256 |
“Theoretical
Prediction of Benzyne-like Species in Pyrene Diradicals”, I. García-Cruz,
J. M. Martínez-Magadán, J.M. Bofill
and F. Illas, J. Phys. Chem. A, 108 (2004) 5111-5116 |
|
255 |
“On
the geometric structure of the (0001) hematite surface”, F.
Alvarez-Ramírez, J.M. Martínez-Magadán, J. R. B.
Gomes, F. Illas, Surf. Sci., 558 (2004) 4-14 |
|
254 |
“Putting error bars
on the ab initio theoretical estimates of the magnetic coupling constants:
the parent compounds of superconducting cuprates as
a case study”, D.
Muñoz, C. de Graaf and F. Illas, J. Comput. Chem., 25 (2004)
1234-1241 |
|
253 |
“Performance
of the t-dependent functionals in predicting the magnetic coupling of ionic
antiferromagnetic insulators”, I. Ciofini, F. Illas and C. Adamo, J. Chem. Phys., 120
(2004) 3811-3816 |
|
252 |
“Theoretical
study of bulk and surface oxygen and aluminium vacancies in corundum”, J.
Carrasco, J.R.B. Gomes and F. Illas, Phys. Rev. B,
69 (2004) 064116 (1-13) |
|
251 |
“The
electronic and magnetic structure of LaMnO3 from hybrid periodic
density functional theory", D. Muñoz, N. M. Harrison and F. Illas,
Phys. Rev. B, 69 (2004) 085115 (1-9) |
|
250 |
“Theoretical Modeling
of Photon and Electron Stimulated Na and K Desorption from SiO2”,
D. Dominguez-Ariza, N. Lopez, F. Illas, G. Pacchioni
and T. Madey, Phys. Rev. B, 69 (2004) 075405 (1-7) |
|
249 |
“Discrepancy between common local
aromaticity measures in a series of carbazole derivatives”, J. Poater, I. García-Cruz, F. Illas and M. Solà, Phys. Chem. Chem. Phys., 6 (2004) 314-318 |
|
248 |
“Density functional theory with
alternative spin densities: Application to magnetic systems with localized
spins”, A.J. Pérez-Jiménez, J.M. Pérez-Jordá
and F. Illas, J. Chem. Phys., 120 (2004) 18-25 |
|
247 |
“Electronic structure of a neutral oxygen
vacancy in SrTiO3”, D. Ricci, G. Bano,
G. Pacchioni and F. Illas, Phys. Rev. B, 68 (2003) 224105 (1-9) |
|
246 |
“Electric field effects in the
chemisorption of CO on bimetallic RhCu surface
models”, S. González, C. Sousa and F. Illas,
Surf. Sci., 548 (2004) 209-219 |
|
245 |
“Unexpected
role of Madelung potential in monoplanar high-Tc
cuprate superconductors”, F. Illas, D. Muñoz,
C. de Graaf and I. de P.R. Moreira, Chem. Phys. Lett., 379 (2003) 291–296 |
|
244 |
“The role of dynamical polarization of the
ligand to metal charge transfer excitations in the ab initio determination of effective exchange parameters”, A.
Gelle, M. Munzarova, M.B.
Lepetit and F. Illas, Phys. Rev. B, 68 (2003)
125103 (1-7) |
|
243 |
"Ground
and excited state properties of oxygen vacancy aggregates (M centers) in MgO bulk and surface", D.
Domínguez-Ariza, C. Sousa, F. Illas, D. Ricci and G. Pacchioni,
Phys. Rev. B, 68 (2003) 054101 (1-9) |
|
242 |
"Adsorption
of small palladium clusters on the relaxed a-Al2O3(0001)
surface"
J.R.B. Gomes, Z. Lodziana and F. Illas, J. Phys.
Chem. B, 107 (2003) 6411-6424 |
|
241 |
"Adsorption energy and
spin state of first row transition metals adsorbed on MgO(100)",
A. Markovits, J.C. Paniagua, N. López, C. Minot and
F. Illas, Phys. Rev. B, 67 (2003) 115417 (1-6) |
|
240 |
"Theoretical study of the
chemisorption of CO on bimetallic RhCu surfaces and
nanoparticles", S. Gonzalez, C. Sousa and
F. Illas, Surf. Sci., 531 (2003) 39-52 |
|
239 |
"Electronic structure
properties of carbazole-like compounds: Implications for asphaltene
aggregation", I. García-Cruz, J. M. Martínez-Magadán,
P. Guadarrama, R. Salcedo and F. Illas, J. Phys.
Chem. A,107(2003) 1597-1603 |
|
238 |
“The treatment of the spin
coupling in the bonding of NO to the Ni-doped MgO(100) surface", D.
Dominguez-Ariza, F. Illas, T. Bredow, C. Di
Valentin and G. Pacchioni, Mol. Phys., 101 (2003)
241-247 |
|
237 |
“On the evaluation of selected
eigenpairs of large matrices based in function optimisation algorithms”
J.M. Bofill and F. Illas, Mol. Phys., 101 (2003) 45-51 |
|
236 |
Derivation of spin Hamiltonians
from the exact Hamiltonian: Application to systems with two unpaired
electrons per magnetic site", I. de P.R. Moreira, N. Suaud, N. Guilhery, J.P. Malrieu, R. Caballol, J.M. Bofill and F.
Illas, Phys. Rev. B, 66 (2002) 134430 (1-14) |
|
235 |
"A quantum chemical model
for electric field induced electron transfer at metal electrodes. Application
to halide oxidation on Cu(100)" , D.
Domínguez-Ariza, C. Sousa and F. Illas, J. Phys. Chem. B, 106 (2002)
12483-12490 |
|
234 |
"Effect of the surface
model on the theoretical description of the chemisorption of atomic hydrogen
on Cu(001)" D. Domínguez-Ariza, C. Sousa,
N. M. Harrison, M. V. Ganduglia-Pirovano
and F. Illas, Surf. Sci., 522 (2003) 185-197 |
|
233 |
"Controlling the spin of
metal atoms adsorbed on oxide surfaces: Ni on regular and defective sites of
the MgO(001) surface", |
|
232 |
"Theoretical study of the
structure of propene adsorbed on Pt(111)",
A. Valcárcel, J.M. Ricart,
A. Clotet, A. Markovits,
C. Minot and F. Illas, Surf. Sci., 519 (2002) 250-258 |
|
231 |
"Theoretical study of the
catalytic activity of bimetallic RhCu surfaces and
nanoparticles towards H2 dissociation", S. González , C. Sousa, M. Fernández-García, V. Bertin and F. Illas, , J. Phys. Chem. B, 106 (2002)
7839-7845 |
|
230 |
"The rigorous
characterization of MgO F centers as pseudoatoms", P. Mori-Sanchez, J.M. Recio, B. Silvi, C. Sousa, A.M.
Pendas,V.
Luaña and F. Illas, Phys. Rev. B, Phys. Rev. B, 66
(2002) 075103 (1-6) |
|
229 |
"Bonding of NO to NiO(100)
and NixMg1-xO(100) surfaces:a
challenge for theory", C. Di Valentin, G. Pacchioni,T.
Bredow, D. Dominguez-Ariza, F. Illas, J. Chem.
Phys., 117 (2002) 2299-2306 |
|
228 |
The magnetic structure of Li2CuO2:
from ab initio calculations to macroscopic simulations”, C. de Graaf, I. de P. R.
Moreira, F. Illas, O. Iglesias and A. Labarta,
Phys. Rev. B, 66 (2002) 014448 (1-11) |
|
227 |
“Effective t-J model
Hamiltonian parameters of monolayered cuprate
superconductors from ab initio electronic structure calculations”, David
Muñoz, Ibério de P.R. Moreira and Francesc Illas,
Phys. Rev. B, 65 (2002) 224521 |
|
226 |
"The interaction of Pd
with a-Al2O3(0001):
A case study of modeling the metal-oxide interface
on complex substrates", J.R.B. Gomes, F. Illas, N. Cruz Hernández, A. Márquez, J. F.
Sanz, Phys. Rev. B, 65 (2002) 124414 (1-9) |
|
225 |
"Effect of Fock exchange on the electronic
structure and magnetic coupling in NiO",
I. de P.R. Moreira, F. Illas and R.L. Martin, Phys. Rev. B, 65 (2002) 155102
(1-14) |
|
224 |
“Structure and bonding of
propyne on Cu(111) from density functional periodic
and cluster models”, A. Valcarcel, J.M. Ricart, A. Clotet, A. Markovits, C. Minot and F. Illas, J. Chem. Phys., 116
(2002) 1165-1170 |
|
223 |
."Adsorption properties of Ni4 and Ni8 clusters
supported on regular and defect sites of the MgO (001) surface", L.
Giordano, G. Pacchioni, F. Illas, and N. Rösch, Surf. Sci., 499 (2002) 73-84 |
|
222 |
“Surface model and exchange-correlation
functional effects on the description of Pd/a-Al2O3(0001)”, J.R.B. Gomes, F. Illas, N. Cruz Hernández,
J. F. Sanz, A. Wander, N. M. Harrison, J. Chem Phys., 116 (2002) 1684-1691 |