|
461 |
“Magic Numbers in a
One-dimensional Nanosystem: ZnS Single-walled
Nanotubes”, N. Krainara, J. Limtrakul,
F. Illas and S. T. Bromley, J.
Phys. Chem. C, 117 (2013) 22908-22914 |
|
460 |
“Designing the Redox-driven Switching of
Ferro- to Antiferromagnetic Couplings in Organic Diradicals”, M. Ehesan Ali, V. Staemmler, F.
Illas, P. M. Oppeneer, J. Chem. Theory Comput., 9 (2013) 5216-5220 |
|
459 |
“Atomic and Electronic Structure of Molybdenum Carbide Phases: Bulk
and Low Miller-Index Surfaces”, J. R. S Politi,
F. Viñes, J. A. Rodriguez and F. Illas, Phys. Chem.
Chem. Phys. 15 (2013) 12617-12625 |
|
458 |
“CO2 Hydrogenation on Au/TiC, Cu/TiC and Ni/TiC Catalysts:
Production of CO, Methanol and Methane” J. A. Rodriguez, J. Evans, L.
Feria, A. B. Vidal, P. Liu, K. Nakamura, F. Illas, J. Catal.
307 (2013) 162-169 |
|
457 |
“Theoretical study of the F doped
anatase surfaces”, Y.
Ortega, O. Lamiel Garcia, D. Fernandez
Hevia, S. Tosoni, J. Oviedo, M. A. San-Miguel and
F. Illas, Surf. Sci., 618 (2013) 154-158 |
|
456 |
“Structure and stability of acrolein and allyl alcohol networks on Ag(111) from density functional theory based calculations
with dispersion corrections” R. M. Ferullo, M.
M. Branda, F. Illas, Surf. Sci. 617 (2013) 175-182 |
|
455 |
“The microscopic origin of n-type conductivity in Si-doped AlN”, D. Fernández Hevia,
C. Stampfl, F. Viñes and
F. Illas, Phys. Rev. B 88 (2013) 085202 |
|
454 |
“A general model for explicitly hole doped superconductor parent
compounds: the electronic structure of Ca2-xNaxCuO2Cl2
as a case study” by P. Rivero, I. de P.R. Moreira, R. Grau-Crespo, S. N.
Datta and F. Illas, Phys. Rev. B 88 (2013) 085108 |
|
453 |
“Accounting for Van der Waals Interactions
between Adsorbates and Surfaces in Density Functional Theory based
calculations: Selected Examples”, J. P. Prates Ramalho,
J. R. B. Gomes, F. Illas, RSC Adv., 3 (2013) 13085 - 13100 |
|
452 |
“Theoretical Assessment of Graphene-Metal
Contacts”,
P. Janthon,
F. Viñes, S. Kozlov, J. Limtrakul,
F. Illas, J.
Chem. Phys., 138 (2013) 244701 (1-8) |
|
451 |
“Theoretical approaches to excited states related phenomena in oxide
surfaces” C. Sousa, S. Tosoni and F. Illas,
Chem. Rev., 113 (2013) 4456-4495 |
|
450 |
“Brønsted-Evans-Polanyi Relationship for
Transition Metal Carbide and Transition Metal Oxide Surfaces”, F. Viñes,
A. Vojvodic, F. Abild-Pedersen,
F. Illas, J. Phys. Chem. C 117 (2013) 4168-4171 |
|
449 |
“Theoretical and experimental study of the interaction of CO on TiC surfaces: regular versus low coordinated sites”,
B. Mant, G. G. Asara, J.
A. Anderson, N. Homs, P. Ramirez de la Piscina, S. Rodriguez, J. M. Ricart and F. Illas, Surf. Sci., 613 (2013) 63-73 |
|
448 |
“Theoretical Study of Atomic Fluorine Diffusion through Bulk TiO2
Polymorphs”, S. Tosoni, O. Lamiel
Garcia, D. Fernandez Hevia, F. Illas, J. Phys.
Chem. C 117 (2013) 5855-5860 |
|
447 |
“Theoretical
investigation of stilbene as photochromic spin coupler”,
S. N. Datta, A. K. Pal, S. Hansda
and F. Illas, J. Phys. Chem. A, 117 (2013) 1773-1783 |
|
446 |
“Establishing the Accuracy of Broadly Used
Density Functionals in Describing Bulk Properties of Transition Metals”,
P. Janthon, S. M. Kozlov, F. Viñes,
J. Limtrakul, and F. Illas, J. Chem. Theory Comput. 9 (2013) 1631-1640 |
|
445 |
“Low
Energy Nanoscale Clusters of (TiC)n n=6,
12: a Structural and Energetic Comparison with MgO” O. Lamiel-Garcia, S. T. Bromley and F. Illas, Theoret. Chem.
Acc. 132 (2013) 1312-1318 |
|
444 |
“Hetero Triply-bridged Dinuclear
Copper(II) Compounds with Ferromagnetic coupling: A challenge for current
density functionals”, N. Wannarit, Ch Pakawatchai, I. Mutikainen, R. Costa,
I. de P. R. Moreira, S. Youngme and F. Illas, Phys.
Chem. Chem. Phys., 15 (2013) 1966-1975 |
|
443 |
“Long range coupling between defect
centres in inorganic nanostructures: valence alternation pairs in nanoscale
silica” M. Zwijnenburg, F. Illas, S. T. Bromley,
J. Chem. Phys. 137 (2012) 154313 |
|
442 |
“Assessing the importance of Van der Waals interactions on the
adsorption of azobenzene on the rutile TiO2(110) surface”, J. P.
Prates Ramalho and F. Illas, Chem. Phys. Lett., 545
(2012) 60-65 |
|
441 |
“Origin
of optical excitations in fluorine-doped Titania from response function
theory: relevance to photocatalysis”, S. Tosoni, D.
Fernandez Hevia, O. González Díaz and F. Illas, J. Phys.
Chem. Lett., 3 (2012)
2269-2274 |
|
440 |
“CO2 Activation and Methanol
Synthesis on Au/TiC and Cu/TiC
Catalysts: Au-C and Cu-C Interactions and the Effects of Charge Polarization
on Chemical Reactivity”, A.
B. Vidal, L. Feria, J. Evans, Y. Takahashi, P. Liu, K. Nakamura, F. Illas and
J. A. Rodriguez, J. Phys. Chem. Lett., 3 (2012) 2275-2280 |
|
439 |
“Mechanisms of defect generation and
clustering in CH3S self-assembled monolayers on Au(111)”, P. Carro, D. Torres, R. Diaz, R. C. Salvarezza
and F. Illas, J. Phys. Chem. Lett., 3 (2012)
2159-2163 |
|
438 |
“Density functional theory model study of size and structure effects
on water dissociation by platinum nanoparticles”, J. L. C. Fajín, A. Bruix, M.N. D. S.
Cordeiro, J.R.B. Gomes and F. Illas, J. Chem. Phys. 137 (2012) 034701 (1-11) |
|
437 |
“Electronic structure of F-doped bulk rutile, anatase and brookite
polymorphs of TiO2” S. Tosoni, O. Lamiel-Garcia, D. Fernandez-Hevia,
J. M. Doña and F. Illas, J. Phys. Chem. C, 116 (2012) 12738-12746 |
|
436 |
“A New type of
Strong Metal-Support Interaction and the Production of H2 through
the Transformation of Water on Pt/CeO2(111) and Pt/CeOx/TiO2(110) catalysts”, A. Bruix, J. A. Rodriguez, P. J. Ramírez, S. D. Senanayake,
J. Evans, J. B. Park, D. Stacchiola, P. Liu, J.
Hrbek and F. Illas, J. Am. Chem. Soc., 134 (2012) 8968-8974 |
|
435 |
“Interaction of adenine Cu (II) complexes with BN-doped fullerene
differentiates electronically equivalent tautomers”,
N. Krainara, F. Illas and J. Limtrakul,
Chem. Phys. Lett., 537 (2012) 88-93 |
|
434 |
“On the need for spin polarization in
heterogeneously catalyzed reactions on non-magnetic metallic surfaces”, J.
L. C. Fajín, M. N. D. S. Cordeiro, J. R. B. Gomes, F.
Illas, J. Chem. Theory Comput., 8 (2012) 1737-1743 |
|
433 |
“Theoretical study of the structure and
reactivity descriptors of CunM (M=Ni,
Pd, Pt; n=1-4) bimetallic nanoparticles supported on MgO (001)”, E. Florez, F. Mondragon, F. Illas, Surf. Sci., 606 (2012)
1010-1018 |
|
432 |
“Accurate
description of optical absorption of F centers from
quasiparticle band structure calculations” by S. Tosoni,
D. Fernandez-Hevia, J. Perez Peña, F. Illas, Phys.
Rev. B, 85 (2012) 115114 (1-4) |
|
431 |
“Role
of step sites on water dissociation on stoichiometric ceria surfaces”, S. Fuente, M. M.
Branda, F. Illas, Theoret. Chem. Acc., 131 (2012) 1190-1197 |
|
430 |
“Nature of Ag islands and nanoparticles on the CeO2 (111)
surface”, P. Luches, F. Pagliuca,
S. Valeri, F. Illas, G. Preda, G. Pacchioni, J. Phys. Chem. C, 116 (2012) 1122-1132 |
|
429 |
“Activation of Noble Metals on
Metal-Carbide Surfaces: Novel Catalysts for CO Oxidation, Desulfurization and
Hydrogenation Reactions”, J.A. Rodriguez and F. Illas, Phys. Chem. Chem.
Phys., 14 (2012) 427-438 |
|
428 |
“On the adsorption and formation of Pt
dimers on the CeO2(111) surface”, A. Bruix,
F. Nazari, K. M. Neyman and F. Illas, J. Chem.
Phys., 135 (2011) 244708 (1-6) |
|
427 |
“Stability
and Quenching of Plasmon Resonance Absorption in Magnetic Gold Nanoparticles”,
A. Roldán, F. Illas, P. Tarakeshwar
and V. Mujica, J. Phys. Chem. Lett., 2 (2011)
2996-3001 |
|
426 |
“A new series of triply-bridged dinuclear Cu(II) compounds: synthesis, crystal structure,
magnetic properties and theoretical study” by N. Wannarit,
K. Siriwong, N. Chaichit,
S. Youngme, R. Costa, I. de P. R. Moreira, F. Illas,
Inorg. Chem., 50 (2011)
10648-10659 |
|
425 |
“Theoretical study of the interaction of
CO on TiC(001) and Au nanoparticles supported on TiC(001): probing the nature of the Au/TiC interface” G. G. Asara,
L. Feria, E. Florez, J. M. Ricart,
P. Liu, J. A. Rodriguez, and F. Illas, J. Phys.
Chem. C, 115 (2011) 22495-22504 |
|
424 |
“Magnetic Coupling in Transition Metal
Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory”,
R. Valero, F. Illas and D. G. Truhlar, J. Chem.
Theory Comput., 7 (2011) 3523-3531 |
|
423 |
“A theoretical study of a ZnO graphene analogue: adsorption on Ag(111) and hydrogen
transport”, D. Stradi, I. Demiroglu,
F. Illas, S. T. Bromley, J. Phys.: Condens. Matter.
23 (2011) 334215 |
|
422 |
“Structural and optical bistability in ZnS
single sheets and single-walled nanotubes”, N. Krainara,
J. Limtrakul, F. Illas, S.T. Bromley,
Phys. Rev. B, 83 (2011) 233305 (1-4) |
|
421 |
“Effects of deposited
Pt particles on the reducibility of CeO2(111)” by A. Bruix, A. Migani,
G. N. Vayssilov, K. M. Neyman,
J. Libuda and F. Illas, Phys. Chem. Chem. Phys., 13
(2011) 11384-11392 |
|
420 |
“Reactivity of transition metals (Pd, Pt, Cu, Ag, Au) towards
molecular hydrogen dissociation: extended surfaces versus particles supported
on TiC(001) or small is not always better and large
is not always bad”, T. Gomez, E. Florez, J. A. Rodriguez
and F. Illas, J. Phys. Chem. C, 115 (2011) 11666-11672 |
|
419 |
“Novel
Au-TiC Catalysts for CO Oxidation and Desulfurization
Processes”, J. A. Rodriguez, P. Liu, Y. Takahashi, F. Viñes, L. Feria, E. Florez, K.
Nakamura and F. Illas, Catal.
Today 166 (2011) 2-9 |
|
418 |
“The fate of optical excitations in small
hydrated ZnS clusters: a theoretical study into the effect of hydration on
the excitation and localization of electrons in Zn4S4
and Zn6S6”, M. Zwijnenburg,
F. Illas, S. T. Bromley, Phys. Chem. Chem. Phys., 13 (2011) 9311-9317 |
|
417 |
“Interaction of SO2 with Cu/TiC(001) and Au/TiC(001):
Towards a new family of DeSOx catalysts”, L.
Feria, J. A. Rodriguez, T. Jirsak, F. Illas, J. Catal., 279 (2011) 352-360 |
|
416 |
“Formation of superoxide anions on ceria nanoparticles
by interaction of molecular oxygen with Ce3+ sites”, G. Preda, A. Migani, K.M. Neyman, S. T. Bromley, F. Illas, G. Pacchioni,
J. Phys. Chem. C, 115 (2011) 5817-5822 |
|
415 |
“On the dissociation of molecular hydrogen
by Au supported on transition metal carbides: choice of the most active
support”, E. Florez, T. Gomez, J. A. Rodriguez,
and F. Illas, Phys. Chem. Chem. Phys., 13 (2011)6865-6871 |
|
414 |
“Support Nanostructure Boosts Oxygen
Transfer to Catalytically Active Platinum Nanoparticles”, G. N. Vayssilov, Y. Lykhach, A. Migani, T. Staudt, G. P. Petrova, N. Tsud,
T. Skála, A. Bruix, F.
Illas, K. C. Prince, V. Matolín, K. M. Neyman, J. Libuda, Nature
Materials, 10 (2011) 310-135 |
|
413 |
“Relative stabilities of low index and
stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory”, M. M.
Branda, R. M. Ferullo, M. Causà and F. Illas, J.
Phys. Chem. C, 115 (2011) 3716-3721 |
|
412 |
“Origin
of the size dependence of Au nanoparticles towards molecular oxygen
dissociation”,
A. Roldán, J. M. Ricart
and F. Illas, Theoret. Chem. Acc., 128 (2011)
675-681 |
|
411 |
“Electronic structure of HgBa2Can-1CunO2n+2
(n = 1, 2, 3) superconductor parent compounds from periodic hybrid density
functional theory”, by I. de P.R. Moreira, P. Rivero and F. Illas, J.
Chem. Phys., 134 (2011) 074709 |
|
410 |
“The fate of optical excitations in small polyhedral ZnS clusters: a
theoretical study on the excitation and localization of electrons in Zn4S4
and Zn6S6”, M. Zwijnenburg,
C. Sousa, F. Illas, S. T. Bromley, J. Chem. Phys., 134 (2011) 064511 |
|
409 |
“Features and catalytic properties of RhCu:
A review”, S. Gonzalez, C. Sousa and F.Illas,
Int. J. Mod. Phys., 24 (2010) 5128 - 5138 |
|
408 |
“Mechanism of selective alcohol oxidation
to aldehydes on gold catalysts: influence of surface roughness on reactivity”,
M. Boronat, A. Corma, F.
Illas, J. Radilla, T. Ródenas,
M. J. Sabater, J. Catal.,
278 (2011) 50-58 |
|
407 |
“Theoretical study of the adsorption and dissociation of azobenzene on
the rutile TiO2(110) surface” J. P.
Prates-Ramalho and F. Illas,
Chem. Phys. Lett., 501 (2011) 379-384 |