|
406 |
“Dramatic
reduction of the oxygen vacancy formation energy in ceria particles: A
possible key to their remarkable reactivity at the nanoscale”, A. Migani, G. N. Vayssilov, S. T. Bromley, F. Illas and K. M. Neyman, J. Mater. Chem., 20 (2010) 10535-10546 |
|
405 |
“Descriptors controlling the catalytic activity of metallic surfaces
towards water splitting”, J. L. C. Fajín, M. N.
D. S. Cordeiro, F. Illas and J. R. B. Gomes, J. Catal.,
276 (2010) 92-100 |
|
404 |
“Hydrogenation Reactions on Au/TiC(001): Effects of Au-C Interactions on the
Dissociation of H2”, E. Florez, T. Gomez, P.
Liu, J. A. Rodriguez and F. Illas, ChemCatChem, 2
(2010) 1219-1222 |
|
403 |
“O2 activation by Au5
clusters stabilized on clean and electron-rich MgO stepped surfaces”, A. Roldán, J. M. Ricart, F. Illas
and G. Pacchioni, J. Phys. Chem. C, 114 (2010) 16973-
16978 |
|
402 |
“Coverage
dependence of the structure of acrolein adsorbed on Ag(111)”, R. Ferullo, M. M. Branda and F. Illas, J. Phys. Chem. Lett.,
1 (2010) 2546 - 2549 |
|
401 |
“O2
adsorption and dissociation on neutral, positively and negatively charged Aun (n = 5-79) clusters”, A. Roldán, J. M. Ricart, F. Illas
and G. Pacchioni, Phys. Chem. Chem. Phys., 12
(2010) 10723 - 10729 |
|
400 |
“Adsorption, oxidation state and diffusion of Pt atoms on the CeO2(111)
surface”, A. Bruix, K. M. Neyman and F. Illas, J. Phys. Chem. C, 114 (2010) 14202 -14207 |
|
399 |
“Greatly facilitated oxygen vacancy formation in ceria crystallites at
nanoscale”, by A. Migani, G. N. Vayssilov, S. T. Bromley, F. Illas and K. M. Neyman, Chem. Commun., (2010)
5936-5938 |
|
398 |
“Predicting Transition Pressures for obtaining Nanoporous
Semiconductor Polymorphs: Oxides and Chalcogenides of Zn, Cd and Mg”, W. Sangthong, J. Limtrakul, F.
Illas and S.T. Bromley, Phys. Chem. Chem. Phys., 12 (2010) 8513-8520 |
|
397 |
“Prospective
Role of Multicenter Bonding for Efficient and
Selective Hydrogen Transport”, D. Stradi, F.
Illas and S. T. Bromley, Phys. Rev. Lett., 105 (2010) 045901 (1-4) |
|
396 |
“Electronic and magnetic structure of bulk
cobalt: the a, b and e-phases from density functional theory
calculations”, V. A. de la Peña O’Shea,
I. de P. R. Moreira, A. Roldán and F. Illas, J.
Chem. Phys., 133 (2010) 024701 (1-8) |
|
395 |
“Monitoring the interaction
of adsorbates on metal surfaces by surface site engineering: the case of
ethoxy on Cu, Pd, Ag and Au regular and stepped surfaces” by J. Radilla, M. Boronat, A. Corma and F. Illas, Phys. Chem. Chem. Phys., 12 (2010) 6492 -6498 |
|
394 |
“Thermodynamic and kinetic control on the formation of two novel MOFs
based on Er(III) ion and the asymmetric dimethylsuccinate
ligand”, M. C. Bernini, V. A. de la Peña-O´Shea, M. Iglesias, N. Snejko, E. Gutierrez-Puebla, E. V. Brusau,
G.E. Narda, F. Illas and M. Ángeles
Monge, Inorg. Chem., 49 (2010) 5063-5071 |
|
393 |
“Structure and bonding of
ethoxy species adsorbed on transition metal surfaces”, J. Radilla, M. Boronat, A. Corma and F. Illas, Theoret.
Chem. Acc., 126 (2010) 223-229 |
|
392 |
“Electronic structure of
single layered undoped cuprates from hybrid density
functional theory”, P. Rivero, I. de P.R. Moreira and F. Illas, Phys.
Rev. B, 81 (2010) 205123 (1-12) |
|
391 |
“Apparent Scarcity of Low
Density Inorganic Materials”, M.A. Zwijnenburg,
F. Illas, S.T. Bromley, Phys. Rev. Lett., 104 (2010) 175503 (1-4) |
|
390 |
“Desulfurization
Reactions on Surfaces of Metal Carbides: Photoemission and Density-Functional
Studies”, J. A. Rodriguez, P. Liu, Y. Takahashi, K. Nakamura, F. Viñes and F. Illas, Topics in Catal.,
52 (2010) 393-402 |
|
389 |
“Theoretical confirmation
of the enhanced facility to increase oxygen vacancy concentration in TiO2
by iron doping”, A. Roldán, M. Boronat, A. Corma and F. Illas,
, J. Phys. Chem. C, 114 (2010) 6511-6517 |
|
388 |
“Unexpected Persistence
of Magic Cluster Stability in Ultrathin Semiconductor Nanorods”, W. Sangthong, J. Limtrakul, F.
Illas, S.T. Bromley, Nanoscale, 2 (2010) 72-77 |
|
387 |
“Theoretical simulation
of temperature programmed desorption of molecular oxygen on isolated Au
nanoparticles from density functional calculations and microkinetics
models”, A. Roldán, G. Novell-Leruth, J. M. Ricart, F. Illas,
J. Phys. Chem. C, 114 (2010) 5101-5106 |
|
386 |
“Density functional study
of CO and NO adsorption on Ni-doped MgO(100)”, R. Valero, J. R. B. Gomes,
D. G. Truhlar, and F. Illas, J. Chem. Phys., 132
(2010) 104701 (1-13) |
|
385 |
“Role of Au-C
interactions on the catalytic activity of Au nanoparticles supported on TiC(001) towards molecular oxygen dissociation”, J.
A. Rodriguez, L. Feria, T. Jirsak, Y. Takahashi, K.
Nakamura and F. Illas, J. Am. Chem. Soc., 132 (2010) 3177–3186 |
|
384 |
“Density functional
theory study of the interaction of Cu, Ag and Au atoms with the regular CeO2
(111) surface”, M. M. Branda, N. C. Hernández, J. F. Sanz and F. Illas,
J. Phys. Chem. C, 114 (2010) 1934-1941 |
|
383 |
“Theoretical analysis of
the adsorption of late transition metal atoms on the (001) surface of early
transition metal carbides”, T. Gómez, E. Florez,
J. A. Rodriguez and F. Illas, J. Phys. Chem. C, 114 (2010) 1622-1626 |
|
382 |
“Adsorption of Xe atoms on the TiO2(110) surface: a density
functional study”, J. R. B. Gomes, J. P. Prates Ramalho
and F. Illas, Surf. Sci., 604 (2010) 428-434 |
|
381 |
“Towards the design of
ferromagnetic molecular complexes: magnetostructural
correlations in ferromagnetic triply-bridged dinuclear
Cu(II) compounds containing carboxylato and hydroxo bridges”, R. Costa, I. de P.R. Moreira, S. Youngme, K. Siriwong, N. Wannarit and F. Illas, Inorg.
Chem., 49 (2010) 285-294 |
|
380 |
“Effect of the support on
the electronic structure of Au nanoparticles supported on transition metal
carbides: Choice of the best substrate for Au activation”, E. Florez, L. Feria, F. Viñes, J.
A. Rodriguez and F. Illas, J. Phys. Chem. C, 113 (2009) 19994 - 20001 |
|
379 |
“Influence of step sites
in the molecular mechanism of the water gas shift reaction catalyzed by copper”, J. L. C. Fajín,
M N. D. S. Cordeiro, F. Illas, J. R. B. Gomes, J. Catal.,
268 (2009) 131 -141 |
|
378 |
“Growth and properties of
Au nanowires”, A. Roldán, J. M. Ricart and F. Illas, Mol. Simul., 35 (2009) 1051-1056 |
|
377 |
“Performance of
plane-wave based LDA+U and GGA+U approaches to describe magnetic coupling in
molecular systems”, P. Rivero, C. Loschen, I.
de P. R. Moreira and F. Illas, J. Comput. Chem., 30
(2009) 2316 - 2326 |
|
376 |
“On the difficulties of
present theoretical models to predict the oxidation state of atomic Au
adsorbed on regular sites of CeO2(111)” by M. M. Branda, N. J.
Castellani, R. Grau-Crespo, N. H. de Leeuw, N. C. Hernandez, J. F. Sanz, K.
M. Neyman F. Illas, J. Chem. Phys., 131 (2009) 094702 (1-11) |
|
375 |
“The Stability of Binary SAMs Formed by w-Acid and Alcohol
Functionalized Thiol Mixtures”, F. Tielens,
V. Humblot, C. M. Marie Pradier,
M. Calatayud and F. Illas, Langmuir, 25 (2009)
9980-9985 |
|
374 |
“Edge Sites as a Gate for Subsurface Carbon in
Palladium Nanoparticles”, F. Viñes, C. Loschen, F. Illas and K. M. Neyman,
J. Catal., 266 (2009) 59-63 |
|
373 |
“Approaching nanoscale oxides: models and
theoretical methods”, S. T. Bromley, I. de P. R. Moreira, K. M. Neyman and F. Illas, Chem. Soc. Rev., 38 (2009) 2657-2670 |
|
372 |
“Exploring Ce3+/Ce4+
Cation Ordering in Reduced Ceria Nanoparticles Using Interionic-Potential and
Density-Functional Calculations”,
A. Migani, K M. Neyman, F. Illas
and S. T. Bromley, J.
Chem. Phys., 131, (2009) 064701 (1-7) |
|
371 |
“On the Role of the Pb2+ 6s Lone Pair
in the Structure and Properties of the new Double Perovskite Pb2ScSbO6”,
S. A. Larrégola, J. C. Pedregosa,
J. A. Alonso, M. J. Martínez-Lope, M. Algueró, V.
de la Peña-O’shea, F. Porcher
and F. Illas, Dalton Trans., 28 (2009) 5453-5459 |
|
370 |
“Description of magnetic interactions in strongly
correlated solids via range-separated hybrid functionals” P. Rivero, I.
de P.R. Moreira, G. E. Scuseria and F. Illas, Phys.
Rev. B, 79 (2009) 245129 (1-9) |
|
369 |
“Adsorption and diffusion of Au atoms on the (001)
surface of Ti, Zr, Hf, V, Nb, Ta and Mo carbides”,
E. Florez, F. Viñes, J.
A. Rodriguez and F. Illas, J. Chem. Phys., 130 (2009) 244706 (1-7) |
|
368 |
“Desulfurization of thiophene on Au/TiC(001): Au-C interactions and charge polarization”,
J. A. Rodriguez, P. Liu, Y. Takahashi, K. Nakamura, F. Viñes
and F. Illas, J. Am. Chem. Soc., 131 (2009) 8595-8602 |
|
367 |
“Three lanthanum MOF polymorphs: Insights into
kinetically and thermodynamically controlled phases”, F. Gándara, V. A.
de la Peña-O’Shea, N. Snejko, D. M. Proserpio, E. Gutiérrez-Puebla, M. A. Monge and F. Illas,
Inorg. Chem., 48 (2009) 4707-4713 |
|
366 |
“Effect of the exchange-correlation potential and
of surface relaxation on the description of the H2O dissociation
on Cu(111)”, J. L. C. Fajin, F. Illas, and J.
R. B. Gomes, J. Chem. Phys., 130 (2009) 224702 (1-8) |
|
365 |
“On the effectiveness of partial oxidation of
propylene by gold: A Density functional theory study”, A. Roldan, D.
Torres, J. M. Ricart and F. Illas, J. Mol. Catal. A, 306 (2009) 6-10 |
|
364 |
“Enhanced magnetic moments of Fe clusters
supported on MgO/Fe(001) ultrathin films”, U. Martinez, G. Pacchioni and F. Illas, J. Chem. Phys., 130 (2009) 184711 |
|
363 |
“Active sites for H2 adsorption and
activation in Au/TiO2 and the role of the support”, M. Boronat, F. Illas and A. Corma,
J. Phys. Chem. A, 113 (2009) 3750–3757 |
|
362 |
“Influence of the exchange-correlation potential
on the description of the molecular mechanism of oxygen dissociation by Au
nanoparticles”, A. Roldán, J. M. Ricart and F. Illas, Theoret.
Chem. Acc. 123 (2009) 119–126 |
|
361 |
“Prediction
of half-metallic conductivity in Prussian Blue derivatives”, J. C. Wojdeł, I. de P. R. Moreira, S. T. Bromley and F.
Illas, J. Mat. Chem., 19 (2009) 2032-2036 |
|
360 |
“Density functional theory study of the
adsorption of Au atom on cerium oxide: effect of low-coordinated surface
sites” N. J. Castellani, M. M.
Branda, K. M. Neyman and F. Illas, J. Phys. Chem. C, 113
(2009) 4948-4954 |
|
359 |
“Critical size for O2 dissociation by
Au nanoparticles” A. Roldán, S. González, J. M.
Ricart and F. Illas, ChemPhysChem,
10 (2009) 348-351 |
|
358 |
“Chemical
bonding, electronic and magnetic structure in LaOFeAs”, J.C. Wojdeł,
I. de P. R. Moreira and F. Illas, J. Am. Chem. Soc., 131 (2009) 906 |
|
357 |
“Periodic
density functional theory study of spin-crossover in the Cesium
Iron hexacyanochromate Prussian Blue analogue”,
J. Wojdeł, I. de P. R. Moreira and F. Illas,
J. Chem. Phys., 130 (2009) 014702 (1-7) |
|
356 |
“On the thermodynamic stability of (Ö3xÖ3)R30° methanethiolate
lattice on reconstructed Au(111) surface models”, P. Carro,
R. Salvarezza, D. Torres and F. Illas, J. Phys.
Chem. C, 112 (2008) 19121-19124 |
|
355 |
“Stable Nanoporous
Alkali Halide Polymorphs: a First Principles Bottom-up Study”, W. Sangthong, J. Limtrakul, S. T. Bromley,
and F. Illas, J. Mater. Chem., 18 (2008) 5871-5879 |
|
354 |
“Towards an
understanding of promoter action in heterogeneously catalyzed
ethene epoxidation: why chlorine is the best halogen”, D. Torres, R. M.
Lambert and F. Illas, J. Catal., 260 (2008) 380-383 |
|
353 |
“On the
N-representability and universality of F[r] in the
Kohn-Sham version of Density Functional Theory”, E. Ludeña, F. Illas and A. Ramirez-Solis, Int. J. Mod. Phys.
B, 22 (2008) 4642-4654 |
|
352 |
“Reliability of range separated hybrids
functionals in describing magnetic coupling in molecular systems” P.
Rivero, I. de P.R. Moreira, F. Illas and G. E. Scuseria,
J. Chem. Phys., 129 (2008)184110 (1-7) |
|
351 |
“Atomic and electronic structure of cerium oxide
stepped model surfaces”, M. M.
Branda, C. Loschen, K. M. Neyman
and F. Illas, J. Phys. Chem. C, 112 (2008) 17643-17651 |
|
350 |
“Catalyst size matters: tuning the molecular
mechanism of the water-gas-shift reaction on titanium carbide
based compounds”, F. Viñes, J.A.
Rodriguez, P. Liu, and F. Illas, J. Catal., 260
(2008) 103–112 |
|
349 |
“Origin of chemoselective
behaviour of S covered Cu(111) towards catalytic hydrogenation of unsaturated
aldehydes”; .M. Boronat, M. May and F. Illas,
Surf. Sci., 602 (2008) 3284–3290 |
|
348 |
“Towards size-converged properties of model ceria
nanoparticles: Monitoring by adsorbed CO using DFT+U approach”, A. Migani, C. Loschen, F. Illas
and K. M. Neyman, Chem. Phys. Lett., 465 (2008)
106–109 |
|
347 |
“Good performance of the M06 family of hybrid
meta GGA density functionals on a difficult case: CO adsorption on MgO(001)”
R. Valero, J. R. B. Gomes, D. G. Truhlar and F.
Illas, J. Chem. Phys., 129 (2008) 124710 (1-7) |
|
346 |
“Density Functional Calculations of Pd
Nanoparticles Using a Plane-Wave Method”, F. Viñes,
F. Illas, K.M. Neyman, J. Phys. Chem. A, 112 (2008)
8911–8915 |
|
345 |
“Density Functional Studies of Model Cerium Oxide
Nanoparticles”, C.
Loschen, A. Migani, S.
T. Bromley,
F. Illas and K. M. Neyman, Phys. Chem. Chem. Phys., 10 (2008) 5730–5738 |
|
344 |
“Spin Hamiltonian effective parameters from
periodic electronic structure calculations”, P. Rivero, I. de P.R.
Moreira and F. Illas, J. Phys.: Conf. Ser., 117 (2008) 012025 (1-8) |
|
343 |
“Dissociation
of SO2 on Au/TiC(001): Effects of Au↔C Interactions and Charge Polarization”, J.
A. Rodriguez, P. Liu, F. Viñes, F. Illas, Y.
Takahashi and K. Nakamura, Angew. Chem. Int. Ed.,
47 (2008) 6685-6589 |
|
342 |
“Evidence of
magnetic ordering of paramagnetic surface defects on partially hydroxylated
MgO nanocrystals”, I. de P. R. Moreira, J. C. Wojdel,
F. Illas, M. Chiesa and E. Giamello, Chem. Phys.
Lett., 462 (2008) 78–83 |
|
341 |
“Effect of
surface site on the spin state of first-row transition metals adsorbed on MgO”,
E. Florez, F. Mondragon, P. Fuentealba
and F. Illas, Phys. Rev. B, 78 (2008) 075426 (1-7) |
|
340 |
“The chemistry of chlorine on Ag(111) over the
sub-monolayer range: a density-functional theory investigation”, A.
Roldan, D. Torres, J. M. Ricart and F. Illas, Surf.
Sci., 602 (2008) 2639–2642 |
|
339 |
“Density functional
studies of coinage metal nanoparticles: Scalability of their properties to
bulk”, A. Roldan, F. Viñes, F. Illas, J. M. Ricart and K.M. Neyman, Theoret. Chem. Acc., 120 (2008) 565-573 |
|
338 |
“Ab initio
computational models in material science: A common playground for surface
chemistry and solid state physics”, F. Illas, Chem. Eng. Comm., 195
(2008) 1465-1476 |
|
337 |
“Modelling
organic molecular crystals at finite temperatures, hybrid quantum
mechanical/molecular mechanical embedding”, J.
Torras, S. T. Bromley, O. Bertran,
F. Illas, Chem.
Phys. Lett., 457 (2008) 154–158 |
|
336 |
“The effect
of Ag Adatoms on High-Coverage Alkanethiolate
Adsorption on Au(111)”, M. Fonticelli, G.
Benítez, P. Carro, O. Azzaroni,
R. C. Salvarezza, S. Gonzalez, D. Torres, and F.
Illas, J. Phys. Chem. C, 112 (2008) 4557-4563 |
|
335 |
“Performance
of the M06 family of exchange-correlation functionals for predicting magnetic
coupling in organic and inorganic molecules” R. Valero, R. Costa, I. de
P.R. Moreira, D. G. Truhlar and F. Illas, J. Chem.
Phys., 128 (2008) 114103 (1-8) |
|
334 |
“Evidence for spontaneous CO2 activation on Cobalt surfaces”, V. A. de |
|
333 |
“A systematic density functional study of ordered sulfur
overlayers on Cu(111) and Ag(111): influence of the adsorbate coverage”, M.
May, S. Gonzalez and F. Illas, Surf. Sci., 602 (2008) 906-913 |
|
332 |
“Proton affinity of S-containing aromatic
compounds: Implications for crude oil hydrodesulfurization”, I.
García-Cruz, D. Valencia-Mendoza, T. Klimova, R.
Oviedo-Roa, J.M. Martínez-Magadán,
R. Gómez-Balderas and F. Illas, J. Mol. Catal. A,
281 (2008) 79–84 |
|
331 |
On the prediction of the crystal
and electronic structure of mixed-valence materials by periodic density
functional calculations: The case of
Prussian blue”, J.C.
Wojdel, I de P.R. Moreira, S. T. Bromley and F.
Illas, J. Chem. Phys., 128 (2008) 044713 (1-9) |
|
330 |
“Azomethane decomposition catalyzed by Pt(111): An example of anti Broensted-Evans-Polanyi behaviour”, J. R. B. Gomes, J. M. Bofill and F. Illas, J. Phys. Chem. C, 112 (2008)
1072-1080 |
|
329 |
“Dynamic ion pairs in the adsorption of
isolated water molecules on alkaline-earth oxide (001) surfaces”, J.
Carrasco, F. Illas, N. Lopez, Phys. Rev. Lett., 100 (2008) 016101 (1-4) |
|
328 |
“Dependence of Mobility on Charge Carrier
Localisation in Organic Molecular Crystals”, S.T. Bromley, F. Illas and
M. Mas-Torrent, Phys. Chem. Chem. Phys., 10 (2008) 121-128 |