|
327 |
“A Molecular Mechanism for the Chemoselective Hydrogenation of Substituted
Nitroaromatics with Nanoparticles of Gold on TiO2 Catalysts: A Cooperative
Effect between Gold and the Support”; M. Boronat,
P. Concepción, A. Corma, S. González, F. Illas and
P. Serna, J. Am. Chem. Soc., 129 (2007) 16230-16237 |
|
326 |
“Viability of ultra-low-density metal
oxides constituted from highly stable nanocages”, J. Carrasco, F. Illas
and S.T. Bromley, Phys. Rev. Lett., 99 (2007) 235502 (1-4) |
|
325 |
“Adsorption of gold on TiC(001): Au-C
interactions and charge polarization”, J.A. Rodriguez, F. Viñes, F. Illas, P. Liu, Y. Takahashi and K. Nakamura, J.
Chem. Phys., 127 (2007) 211102 (1-4) |
|
324 |
“A systematic density functional study of
molecular oxygen adsorption and dissociation on the (001) surface of group IV,
V and VI transition metal carbides” by F. Viñes,
C. Sousa, F. Illas, P. Liu and J. A. Rodriguez, J. Phys. Chem. C, 111 (2007)
16982-16989 |
|
323 |
“Merging multiconfigurational wave
functions and correlation functionals to predict magnetic coupling constants”,
A. J. Pérez-Jiménez. J. M.
Pérez-Jordá, I. De P. R. Moreira and F. Illas, J. Comput. Chem., 28 (2007) 2559-2568 |
|
322 |
“Determination of many-body spin operators
from periodic calculations: General procedure and application to cuprates” I. de P. R. Moreira, C. J. Calzado, J. P. Malrieu and F.
Illas, New J. Phys., 9 (2007) 369-394 |
|
321 |
“On the activation of molecular
hydrogen by gold: A theoretical approximation to the nature of potential
active sites”, A.
Corma, M. Boronat, S.
González and F. Illas, Chem. Comm., (2007) 3371-3373 |
|
320 |
“On the mechanism of formation of metal
nanowires by self-assembly”, F. Viñes, F. Illas
and K. M. Neyman, Angew.
Chem. Int. Ed., 46 (2007) 7094-7097 |
|
319 |
“Requirements for the generalization of
the ab initio two-state model for external electric field induced electron
transfer at electrodes”, A. Migani and F.
Illas, J. Electroanal. Chem., 607 (2007) 25-36 |
|
318 |
“Exploring
the molecular mechanisms of reactions at surfaces”, J. R. B. Gomes, S. Gonzalez, D. Torres and F.
Illas, Russ. J. Phys. Chem. B, 1 (2007) 292-306 |
|
317 |
“Development of realistic models for
Double Metal Cyanide catalyst active sites”, J.C. Wojdel,
S. T. Bromley, F. Illas and J.C. Jansen, J. Mol. Mod., 13 (2007) 751-756 |
|
316 |
“Theoretical study
of NO dissociation on stepped Rh(221) and RhCu(221) surfaces”, S.
González, D. Loffreda, P. Sautet and F. Illas, J. Phys. Chem. C, 111 (2007) 11376-11383 |
|
315 |
“Understanding Ceria
Nanoparticles from First-Principles Calculations”, C. Loschen, S.
Bromley, K. M. Neyman and F. Illas, J. Phys. Chem.,
C, 111 (2007) 10142-10145 |
|
314 |
“Similarities and differences on the
molecular mechanism of CO oxidation on Rh(111) and
bimetallic RhCu(111) surfaces”, S. González, C.Sousa and F. Illas, Phys. Chem. Chem. Phys., 9 (2007)
2877-2885 |
|
313 |
“Restricted
Ensemble-referenced Kohn Sham versus broken symmetry approaches in Density
Functional Theory: Magnetic coupling in Cu binuclear complexes”, I. de P.
R. Moreira, R. Costa, M. Filatov and F. Illas, J. Chem. Theory and Comput., 3
(2007) 764-774 |
|
312 |
“On the Promoting Role of Ag in Selective
Hydrogenation Reactions over Pd-Ag Bimetallic Catalysts: A Theoretical Study”,
S. González, K. M. Neyman, S. Shaikhutdinov,
H.-J. Freund and F. Illas, J. Phys. Chem. C, 111 (2007) 6852-6856 |
|
311 |
“Low oxygen basicity a key in the search
for new propylene epoxidation catalysts” D. Torres, N. Lopez, F. Illas
and R.M. Lambert, Angew. Chem. Int. Ed., 46 (2007) 2055
–2058 |
|
310 |
“Ab initio study of the optical
transitions on low-coordinated sites of an intermediate F center:
the Fs+(OH)- center
on MgO(100) surface”, A. Markovits, C. Minot,
M. Menetrey, C. Sousa and F. Illas, Solid State
Ionics, 178(2007) 173-178 |
|
309 |
“Energetics and structures of the initial
stages of nucleation of (SiO2)N species: possible
routes to highly symmetrical tetrahedral clusters”, S. T. Bromley and F.
Illas, Phys. Chem. Chem. Phys., 9 (2007) 1078-1086 |
|
308 |
“Density Functional study of the adsorption
of atomic oxygen on the (001) surface of early transition metal carbides”,
F. Viñes, C. Sousa, F. Illas, P. Liu and J. A.
Rodriguez, J. Phys. Chem. C, 111 (2007) 1307-1314 |
|
307 |
“First Principles LDA+U and GGA+U Study of
Cerium Oxides: Dependence on the Effective U-Parameter”, C. Loschen, J. Carrasco, K. M. Neyman
and F. Illas, Phys. Rev. B, 75 (2007) 035115 (1-8) |
|
306 |
“Adsorption properties and vibrational
spectra of propyne adsorbed on Rh(111). Comparison with other (111) metal
surfaces”, A. Valcárcel, A. Clotet,
F. Illas and J. M. Ricart, Phys. Chem. Chem. Phys.,
9 (2007) 311-317 |
|
305 |
“Evidence for the formation of different
energetically similar atomic structures in Ag(111) (Ö7xÖ7)-R19.1º-CH3S”, D. Torres, P. Carro, R.C. Salvarezza and F. Illas, Phys. Rev. Lett., 97 (2006)
226103 (1-4) |
|
304 |
“A theoretical study of coverage effects
for ethylene epoxidation on Cu(111) under low oxygen pressure”, D.
Torres, N. Lopez and F. Illas, J. Catal., 243
(2006) 404-409 |
|
303 |
“Oxygen Atoms on the (111) Surface
of Coinage Metals: On the Chemical State of the Adsorbate”, D. Torres, K. M. Neyman and F. Illas,
Chem. Phys. Lett., 429 (2006) 86-90 |
|
302 |
“Spin symmetry requirements in Density
Functional Theory: the proper way to predict magnetic coupling constants in
molecules and solids”, F. Illas, I. de P. R. Moreira, J. M. Bofill and M. Filatov, Theoret.
Chem. Acc., 115 (2006) 587-597 |
|
301 |
“Bulk and surface oxygen vacancy formation
and diffusion in single-crystals, ultra-thin films and metal grown oxide
structures” by J. Carrasco, N. Lopez, F. Illas and H.-J. Freund, J. Chem.
Phys., 125 (2006) 074711 (1-6) |
|
300 |
“Optical absorption and luminescence
energies of F centers in CaO
from ab initio embedded cluster calculations”, J. Carrasco, C. Sousa, F.
Illas, P. V. Sushko and A. L. Shluger,
J. Chem. Phys., 125 (2006) 074710 (1-9) |
|
299 |
“Theoretical study of dehydrogenation and
isomerization reactions of propylene on Pt(111)”, A. Valcarcel,
J.M. Ricart, A. Clotet,
F. Illas, A. Markovits and C. Minot, J. Catal., 241 (2006) 115-122 |
|
298 |
“Four-body spin terms in High-Tc
cuprates”, I. de P. R. Moreira, C. J. Calzado, J. P. Malrieu and F.
Illas, Phys. Rev. Lett., 97 (2006) 087003 (1-4) |
|
297 |
“Role of Kinetics in the Selective Surface
Oxidation of Transition Metal Carbides”, Y. F. Zhang, F. Viñes, Y. J. Xu, Y. Li, J. Q. Li and F. Illas, J. Phys.
Chem. B, 110 (2006) 15454-15458 |
|
296 |
“On the performance of Au(111) for
ethylene epoxidation: A Density Functional study”, D. Torres and F.
Illas, J. Phys. Chem. B, 110 (2006) 13310-13313 |
|
295 |
“A systematic study of the structure and
bonding of halogens on low index transition metal surfaces” A. Migani and F. Illas, J. Phys. Chem. B, 110 (2006) 11894-11906 |
|
294 |
“Vibrational and EPR properties of free
and MgO supported AuCO complexes”, L. Giordano,
J. Carrasco, C. di Valentin, F. Illas and G.Pacchioni,
J. Chem. Phys., 124 (2006) 174709 (1-8) |
|
293 |
“The effect of cation coordination on the
properties of oxygen vacancies in FeSbO4”, R. Grau-Crespo, I.
de P. R. Moreira, F. Illas, N. H. de Leeuw and C. R. A. Catlow,
J. Mater. Chem., 16 (2006) 1943-1949 |
|
292 |
“Importance of the embedding
environment on the strain within small rings in siliceous materials”, S. T. Bromley, I. de P. R.
Moreira, F. Illas and J. Wojdel, Phys. Rev. B., 73
(2006) 134202 (1-11) |
|
291 |
“Adsorption and Oxidation of NO on Au(111)
Surface: Density Functional Studies”, D. Torres, S. González, K. M. Neyman and F. Illas, Chem. Phys. Lett., 422 (2006) 412-416 |
|
290 |
“Correlation between Electronic Properties
and Hydrodesulfurization Activity of 4d-Transition-Metal Sulfides”,
R. Oviedo Roa, J. M. Martinez Magadan and F. Illas,
J. Phys. Chem. B, 110 (2006) 7951-7966 |
|
289 |
“When the reporter induces the effect: CO
on Au1/MgO(100)/Mo(100)”, M. Sterrer,
M. Yulikov, T. Risse,
H.-J. Freund, J. Carrasco, F. Illas, C. di Valentin, L. Giordano and G. Pacchioni, Angew. Chem. Int.
Ed., 45 (2006)
2633-2635 |
|
288 |
“A unified view of the theoretical
description of magnetic coupling in molecular chemistry and solid state
physics”, I. de P. R. Moreira and F. Illas, Phys. Chem. Chem. Phys., 8 (2006) 1645-1659 |
|
287 |
“Promoter and poisoning effects on the NO catalyzed dissociation on bimetallic RhCu(111)
surfaces”, S. González, C. Sousa and F. Illas, J. Catal.,
239 (2006) 431-440 |
|
286 |
“Comment on “About the calculation of
exchange coupling constants using density-functional theory: The role of the
self-interaction error” [J. Chem. Phys. 123, 164110 (2005)]”. C. Adamo,
V. Barone, A. Bencini, R. Broer,
M. Filatov, N.M. Harrison, F. Illas, J.P. Malrieu
and I. de P.R. Moreira, J. Chem. Phys., 124 (2006) 107101 |
|
285 |
“First principles calculations of the
atomic and electronic structure of F
centers in bulk and on the (001) surface of SrTiO3”, J.
Carrasco, F. Illas, N. Lopez, E.A. Kotomin, Yu.F. Zhukovskii, R.A. Evarestov, Yu. A. Mastrikov, S.
Piskunov and J. Maier, Phys. Rev. B, 73 (2006) 064106 (1-11) |
|
284 |
“CO adsorption on monometallic Pd,
Rh, Cu and bimetallic PdCu and RhCu
monolayers supported on Ru (0001)”, S. Gonzalez and F. Illas, Surf. Sci., 598
(2005) 144-155 |
|
283 |
“The interaction of CO2 with
sodium-promoted W(011)”, F. Viñes, A.
Borodin, O. Höfft, V. Kempter,
F. Illas, Phys. Chem. Chem. Phys., 7
(2005) 3866 - 3873 |
|
282 |
“First principles study of optical
transitions of F-centres in bulk and (0001) surface of a-Al2O3”, J. Carrasco, N. Lopez, C. Sousa
and F. Illas, Phys. Rev. B, 72 (2005) 054109 (1-9) |
|
281 |
“Electric field induced electron transfer
at the adsorbate-surface interface. Effect of the type of metal surface”,
A. Migani, C. Sousa, F. Sanz and F. Illas, Phys.
Chem. Chem. Phys., 7 (2005) 3353 - 3358 |
|
280 |
“The interaction of oxygen with ZrC(001) and VC(001): Photoemission and first-principles
studies”, J.A. Rodriguez, P. Liu, J. Gomes, K. Nakamura, F. Viñes, C. Sousa and F. Illas, Phys. Rev. B, 72 (2005)
075427 (1-11) |
|
279 |
“Why copper is
intrinsically more selective than silver in alkene epoxidation: ethylene
oxidation on Cu(111) versus Ag(111)”, D. Torres, N. Lopez, F. Illas and R. M. Lambert, J. Am. Chem. Soc., 127 (2005)
10774-10775 |
|
278 |
“On the convergence of isolated neutral
oxygen vacancy and divacancy properties in metal oxides using supercell
models”, J. Carrasco, N. Lopez and F. Illas, J. Chem. Phys., 122 (2005) 224705 (1-14) |
|
277 |
“Magnetostructural Correlations in Binuclear Copper(II)
Compounds Bridged by a Ferrocenecarboxylato(-1) and
an Hydroxo- or Methoxo-
Ligands: Tuning the Sign of Superexchange in Heterobridged Complexes” C. López, R. Costa, F.
Illas, C. de Graaf, M. M. Turnbull, C. P. Landee,
E. Espinosa, I. Mata, and E. Molins, Dalton
Transactions, 13
(2005) 2322-2330 |
|
276 |
“Theoretical Aspects of Heterogeneous Catalysis:
Applications of Density Functional Methods”, K. M. Neyman
and F. Illas, Catal. Today, 105 (2005) 2-16 |
|
275 |
“A systematic density functional Theory
study of the electronic structure of bulk and (001) surface of transition
metal carbides”, F. Viñes, C. Sousa, P. Liu,
J.A. Rodriguez and F. Illas, J. Chem. Phys., 122 (2005) 174709 (1-11) |
|
274 |
“Magnitude of interplane effective
parameters in multilayered high-Tc cuprate superconductors”, D. Muñoz, I. de P.R. Moreira and F. Illas,
Phys. Rev. B, 71 (2005) 172505 (1-4) |
|
273 |
“Electronic Structure Properties of Dibenzofurane and Dibenzothiophene derivatives:
Implications in Asphaltene Formation”, I. García-Cruz, J. M. Martínez-Magadán, R. Salcedo, and F. Illas, Energy & Fuels, 19
(2005) 998-1002 |
|
272 |
“Theoretical study of CO and NO
chemisorption on RhCu(111) surfaces”, S.
González, C. Sousa and F. Illas, J. Phys. Chem. B, 109 ( 2005) 4654-4661 |
|
271 |
“First principles simulations of F centers in
cubic SrTiO3”, J. Carrasco, F. Illas, N. Lopez, E.A. Kotomin, Yu. F. Zhukovskii, S. Piskunov, J. Maier and K. Hermansson, Phys. Stat. Sol. C, 2 (2005)
153-158 |
|
270 |
“Chemisorption of atomic chlorine on metal
surfaces and the interpretation of the induced work function changes”, A.
Migani, C. Sousa and F. Illas, Surf. Sci., 574
(2005) 297–305 |
|
269 |
“Theoretical study of nickel porphyrinate derivatives related to catalysts dopant in
the oil industry” I. García-Cruz, J. M. Martínez-Magadán,
F. Alvarez, R. Salcedo and F. Illas, J.
Mol. Catal. A, 228 (2005) 195-202 |