|
526 |
“Matildite versus schapbachite: First-principles
investigation of the origin of photoactivity in AgBiS2”, F. Viñes, M. Bernechea, G. Konstantatos, F. Illas, Phys. Rev. B, 94 (2016) 235203 |
|
525 |
“Consequences of Electron Correlation for XPS Binding Energies:
Representative Case for C(1s) and O(1s) XPS of CO”, P. S. Bagus, C. Sousa, F. Illas, J. Chem. Phys. 145 (2016)
144303 (1-8) |
|
524 |
“The Conversion of CO2 to Methanol on
orthorhombic β-Mo2C and Cu/β-Mo2C Catalysts:
Mechanism for Admetal Induced Change in the
Selectivity and Activity”, S. Posada-Pérez, P. Ramírez, R. Gutiérrez, D. Stacchiola, F. Viñes, P. Liu, F.
Illas, and J. A. Rodriguez,
Catal. Sci. Technol., 6 (2016) 6766-6777 |
|
523 |
“The Contact of Graphene with Ni(111)
Surface: Description by Modern Dispersive Forces Approaches”, H. Muñoz-Galán, F. Viñes, J. Gebhardt, A.
Görling, F. Illas, Theoret.
Chem. Acc., 135 (2016) 165 (1-9) |
|
522 |
“Single oxygen vacancies of (TiO2)35 as a
prototype of reduced nanoparticle: Implication to photocatalytic activity”,
S. Kim, K. C. Ko, J.Y. Lee, F. Illas, Phys. Chem.
Chem. Phys., 18 (2016) 23755-23762 |
|
521 |
“Effect of Nanostructuring on the Reactivity of Zirconia: A DFT+U
Study of Au Atom Adsorption”, A. Ruiz Puigdollers, F. Illas, G. Pacchioni,
J. Phys. Chem. C, 120 (2016) 17604-17612 |
|
520 |
“Comparing the catalytic
activity of the water gas shift reaction on Cu(321) and Cu(111) surfaces:
step sites do not always enhance the overall reactivity”, H. Prats, P. Gamallo, F. Illas, R. Sayós, J.
Catal., 342 (2016) 75-83 |
|
519 |
Effect of Size and
Structure on the Ground and Excited State Electronic Structure of TiO2
Nanoparticles” D. Cho, K.
C. Ko, O. Lamiel García, S. T. Bromley,
J. Y. Lee, F. Illas, J. Chem. Theory Comput.,
12 (2016) 3751-3763 |
|
518 |
“Magnetic Coupling Constants in Three Electrons Three Centres Problems from Effective Hamiltonian Theory and
Validation of Broken Symmetry Based Approaches”, D. Reta, I. de P. R.
Moreira, F. Illas, J, Chem. Theory Comput., 12
(2016) 3228-3235 |
|
517 |
“High efficiency Pt2+- CeO2 novel thin film
catalyst as anode for proton exchange membrane fuel cells”, R. Fiala, A. Figueroba, A. Bruix, M. Vaclavu, A. Rednyk, I. Khalakhan, M. Vorokhta, J. Lavkova, F. Illas,
V. Potin, I. Matolinova, K. M. Neyman,
V. Matolin, Appl. Catal.
B: Environ. 197 (2016) 262-270 |
|
516 |
“Highly Active Au/δ-MoC and Cu/δ-MoC Catalysts for the Conversion of CO2: The
Metal/C Ratio as a Key Factor Defining Activity, Selectivity, and Stability” S. Posada-Pérez, P. Ramírez, F. Viñes, P. Liu, F. Illas, J. A. Rodriguez, J. Am. Chem. Soc., 138
(2016) 8269-8278 |
|
515 |
“Effect of the Exchange-Correlation Potential on the Transferability
of Brønsted-Evans-Polanyi Relationships in
Heterogeneous Catalysis”, J. L. C. Fajín, F. Viñes, N. D. S. Cordeiro, F. Illas, J. R. B. Gomes, J.
Chem. Theory Comput., 12 (2016) 2121-2126 |
|
514 |
“Performance of a Modified Hybrid Functional in the Simultaneous
Description of Stoichiometric and Reduced TiO2 polymorphs”, K.
C. Ko, O.
Lamiel-García, J. Y. Lee, and F. Illas, Phys. Chem.
Chem. Phys., 18 (2016) 12357-12367. |
|
513 |
“Helical Folding-Induced Stabilization of Ferromagnetic polyradicals
based on triarylmethyl radical derivatives”, D.
Reta Mañeru, I. de P. R. Moreira, F. Illas, J. Am.
Chem. Soc., 138 (2016) 5271-5275 |
|
512 |
“Structure and Properties of Zirconia
Nanoparticles from Density Functional Theory Calculations”, A. Ruiz Puigdollers, F. Illas, G. Pacchioni,
J. Phys. Chem. C 120 (2016) 4392-4402 |
|
511 |
“On the Hydrogen Adsorption and Dissociation on Cu
Surfaces and Nanorows”, L. Álvarez-Falcón, F. Viñes,.
A. Notario-Estévez, F. Illas, Surf. Sci., 646 (2016)
221-229 |
|
510 |
Unexpectedly
large impact of van der Waals interactions on the description of heterogeneous
catalyzed reactions: the water gas shift reaction on Cu(321) as a case
example”,
H. Prats, P. Gamallo, R. Sayós,
F. Illas, Phys. Chem. Chem. Phys., 18 (2016) 2792-2801 |
|
509 |
“Performance of the TPSS Functional on Predicting Core Level Binding Energies
of Main Group Elements Containing Molecules: A Good Choice for Molecules
Adsorbed on Metal Surfaces”, N. Pueyo Bellafont, F. Viñes, F. Illas,
J. Chem. Theory Comput., 12 (2016) 324−331 |
|
508 |
“Transition Metal Carbides as Novel Materials for CO2
Capture, Storage, and Activation”, Ch. Kunkel, F. Viñes, F. Illas, Energy Environ.
Sci., , 9 (2016) 141-144 |
|
507 |
“Kinetic Monte Carlo simulations of the
water-gas shift reaction on Cu(111) from density functional theory based
calculations”, H. Prats, L. Álvarez-Falcón, F. Illas, R. Sayos, J. Catal. 333 (2016)
217-226 |
|
506 |
“Role
of structural symmetry breaking in the structurally induced robust superlubricity of graphene and h-BN homo- and
hetero-junctions”, N.
Ansari, F. Nazari, F. Illas, Carbon 96 (2016) 911-918 |
|
505 |
“Surfaces are different: A perspective on
structural, energetic and electronic properties of (001) surfaces of alkaline
earth metal oxides as calculated with hybrid density functional theory by
Andrew J. Logsdail, David Mora-Fonz,
David O. Scanlon, C. Richard A. Catlow, Alexey A.
Sokol”, F. Illas , G. Pacchioni, Surf. Sci. 642
(2015) 66-67 |
|
504 |
“Structure and electronic properties of Cu
nanoclusters supported on Mo2C(001) and MoC(001)
surfaces” S. Posada-Pérez, F. Viñes, J. A.
Rodríguez, F. Illas, J. Chem. Phys., 143 (2015) 114704 (1-12) |
|
503 |
“Synthesis and characterization of blue
faceted anatase nanoparticles through extensive fluorine lattice doping”,
D. Calatayud, T. Jardiel,
M. Peiteado, F. Illas, E. Giamello,
F. Palomares, D. Fernandez Hevia,
A. Caballero, J. Phys. Chem. C 119 (2015) 21243-21250 |
|
502 |
“Adsorption
properties of trifluoroacetic acid on anatase (101) and (001) surfaces: A
density functional theory study”
O. Lamiel Garcia, D. Fernandez-Hevia,
A. C. Caballero, F. Illas, Phys. Chem. Chem. Phys., 17 (2015) 23627-23633 |
|
501 |
“Transition Metal Adatoms on Graphene: A
Systematic Density Functional Study”, M. Manadé,
F. Viñes, F. Illas, Carbon 95 (2015) 525-534 |
|
500 |
“Handling
Magnetic Coupling in Trinuclear Cu(II) Complexes”, D. Reta Mañeru, R. Costa, M. Guix
Márquez, I. de P. R. Moreira, F. Illas, J. Chem. Theory Comput.,
11 (2015) 3650-3660 |
|
499 |
“Exploring the activity of a novel Au/TiC(001) model catalyst towards CO and CO2
hydrogenation”, G. G. Asara, J. M. Ricart, J. A. Rodriguez, F. Illas, Surf. Sci., 640 (2015)
141-149. |
|
498 |
“Discovery of the K4 Structure
Formed by a Triangular π Radical Anion”, A. Mizuno, Y. Shuku, R. Suizu, M. M.
Matsushita, M. Tsuchiizu, D. Reta Mañeru, F. Illas, V. Robert, K. Awaga, J. Am.
Chem. Soc., 137 (2015) 7612-7615 |
|
497 |
“Methane Capture at Room Temperature: Adsorption on
δ‑MoC and β‑Mo2C
Molybdenum Carbides (001) Surfaces”, S. Posada-Pérez, J. R.
S. Politi, F. Viñes and
Francesc Illas, RSC Adv., 5 (2015) 33737-33748 |
|
496 |
“Theoretical study of electronic and
tribological properties of h-BNC2/graphene, h-BNC2/h-BN and h-BNC2/h-BNC2 bilayers”, N. Ansari, F. Nazari and F. Illas,
Phys. Chem. Chem. Phys., 17 (2015) 12908-12918 |
|
495 |
“Prediction of core level binding energies
in density functional theory: rigorous definition of initial and final state
contributions and implications on the physical meaning of Kohn-Sham energies”,
N. Pueyo Bellafont, P.
S. Bagus, F. Illas, J. Chem. Phys., 142 (2015)
214102 (1-12) |
|
494 |
“Conditional Born-Oppenheimer Dynamics:
Quantum Dynamics Simulations for the Model Porphine”,
G. Albareda, J. M. Bofill,
I. Tavernelli, F. Huarte-Larrañaga,
F. Illas, A. Rubio, J. Phys. Chem. Lett., 6(2015) 1529.1535. |
|
493 |
“Morphology Effects in Photoactive ZnO Nanostructures: Photooxidative Activity of Polar
Surfaces”, A. Iglesias-Juez, F. Viñes, O. Lamiel-García, M. Fernández-García
and F. Illas, J. Mat. Chem. A, 3 (2015) 8782-8792 |
|
492 |
“Electronic-Structure-Based Material
Descriptors: (In)dependence on Self-Interaction and Hartree-Fock Exchange”,
A. Notario-Estévez, S. M. Kozlov, F. Viñes, F. Illas, Chem. Comm. 51 (2015) 5602-5605 |
|
491 |
“Spin Adapted versus Broken Symmetry
Approaches in the Description of Magnetic Coupling in Heterodinuclear
Complexes”, R. Costa, R. Valero, D. Reta Mañeru,
I. de P. R. Moreira and F. Illas, J. Chem. Theory Comput.,
11 (2015) 1006-1019 |
|
490 |
“Theoretical Study of the Stoichiometric
and Reduced Ce-doped TiO2 Anatase (001) Surfaces”, A. R.
Albuquerque, A. Bruix, J. R. Sambrano,
F. Illas, J. Phys. Chem. C, 119 (2015) 4805-4816 |
|
489 |
“Triplet-Singlet Gap in Structurally Flexible
Organic Diradicals”, D. Reta Mañeru, I. de P. R.
Moreira, F. Illas, Theoret. Chem. Acc., 134
(2015) 18 (1-10) |
|
487 |
“Fundamentals of Methanol Synthesis on
Metal Carbide Based Catalysts: Activation of CO2 and H2”,
S. Posada-Pérez, F. Viñes, J. A. Rodriguez, F.
Illas, Topics in Catal., 58 (2015) 159-173 |
|
486 |
“Validation of Koopmans’ Theorem for
Density Functional Theory Binding Energies”, N. Pueyo
Bellafont, F. Illas, P. S. Bagus,
Phys. Chem. Chem. Phys., 17 (2015) 4015-4019 |
|
485 |
“Reactivity of
the free and (5,5)-carbon nanotube supported AuPt
bimetallic clusters towards O2 activation. A theoretical study”,
F. Shojaei, M. Mousavi, F. Nazari, F. Illas, Phys.
Chem. Chem. Phys., 17 (2015) 3659-3672 |
|
484 |
“Vacancy Patterning and Patterning
Vacancies: Controlled Self-Assembly of Fullerenes on Metal Surfaces”, A.
Kaiser, F. Viñes, F. Illas, M. Ritter, F. Hagelberg, M. Probst, Nanoscale, 6 (2014) 10850-10858 |
|
483 |
“Charge Polarization at a Au-TiC Interface and the
Generation of Highly Active and Selective Catalysts for the Low-Temperature
Water Gas Shift Reaction”, J. A. Rodriguez, P. J. Ramírez, G. G. Asara, F. Viñes, J. Evans, P.
Liu, J. M. Ricart, F. Illas, Angew.
Chem. Int. Ed., 53 (2014) 11270-11274 |
|
482 |
“A study on adatom
transport through (√3 × √3)–R30°–CH3S self-assembled
monolayers on Au(111) using
first principles calculations”, D. Paulius, D. Torres, F. Illas,
W. E. Archibald, Phys. Chem. Chem. Phys., 16 (2014)
23067-23073 |
|
481 |
“Maximum Noble Metal Efficiency in
Catalytic Materials: Atomically Dispersed Surface Platinum”, A. Bruix, Y. Lykhach, I. Matolínová, A. Neitzel, T. Skála, N. Tsud, M. Vorokhta, V. Stetsovych, K. Ševčiková, J. Mysliveček,
K. C. Prince, S. Bruyere, V. Potin, F. Illas, V. Matolín, J. Libuda, K. M. Neyman, Angew. Chem. Int. Ed.
53 (2014) 10525-10530 |
|
480 |
“Line Defects and Induced Doping Effects
in Graphene, Hexagonal Boron Nitride and Hybrid BNC”, N. Ansari, F.
Nazari, F. Illas, Phys. Chem. Chem. Phys., 16 (2014) 21473-21485 |
|
479 |
“Bulk Properties of Transition Metals: A
Challenge for the Design of Universal Density Functionals”, P. Janthon, S. Luo, S. M. Kozlov, F. Viñes,
J. Limtrakul, D. G. Truhlar,
F. Illas, J. Chem. Theory Comput., 10 (2014) 3832-3839 |
|
478 |
“New insights into the structure of the
C-terminated b-Mo2C
(001) surface from first principles calculations”, G. G. Asara,
A. Roldan, J. M. Ricart, J. A. Rodriguez, F. Illas,
N. H. de Leeuw, J. Phys. Chem. C, 118 (2014) 19224-19231 |
|
477 |
“Theoretical Study of Hydrogen Permeation
Through mixed NiO-MgO films supported on Mo(100):
Role of the Oxide-Metal Interface”, D. Torres, F. Illas and P. Liu, J.
Phys. Chem. A, 118 (2014) 5756–5761 |
|
476 |
“Relative stability of F covered TiO2
anatase (101) and (001) surfaces from periodic DFT calculations and ab initio
atomistic thermodynamics”, O
Lamiel-Garcia, S. Tosoni, F. Illas, J. Phys. Chem. C 118 (2014) 13667-13673 |
|
475 |
“The Bending Machine: CO2 Activation
and Hydrogenation on δ-MoC(001) and β-Mo2C(001)
Surfaces”
S. Posada-Pérez, F. Viñes, P. J. Ramirez, A. B.
Vidal, J. A. Rodriguez, F. Illas, Phys. Chem. Chem. Phys., 16 (2014) 14912-14921 |
|
474 |
“Understanding the Reactivity of Metallic
Nanoparticles: Beyond the Extended Surface Model for Catalysis”, F. Viñes, J. R. B. Gomes, F. Illas, Chem. Soc. Rev., 43
(2014) 4922-4939 |
|
473 |
“Identifying atomic sites in N-doped
pristine and defective graphene from ab initio core level binding energies”,
N. Pueyo Bellafont, D.
Reta Mañeru and F. Illas, Carbon 76 (2014) 155-164 |
|
472 |
“A DFT Study on Ce-doped Anatase TiO2:
Nature of Ce3+ and Ti3+ Centers Triggered by Oxygen
Vacancy Formation”, A. R. Albuquerque, A. Bruix, I. M. G. dos Santos, J.
R. Sambrano and F. Illas, J.
Phys. Chem. C, 118 (2014) 9677-9689 |
|
471 |
“A DF-vdW Study
of the CH4 Adsorption on Different Ni Surfaces”, S. González,
F. Viñes, J. F. García, Y. Erazo
and F. Illas, Surf. Sci., 625 (2014) 64-68 |
|
470 |
“Adsorption of
H2S on carbonaceous materials of different dimensionality”, E.
Ashori, F. Nazari and F. Illas, Int. J. Hydrogen
Energy, 39 (2014) 6610-6619 |
|
469 |
“Generalized Brønsted-Evans-Polanyi relationships and descriptors for
O-H Bond cleavage of organic molecules on transition metal surfaces”, J.
L. C. Fajín, M. N. D. S. Cordeiro, F. Illas and J.
R. B. Gomes, J. Catal., 313 (2014) 24-33 |
|
468 |
“Theoretical and computational
investigation of meta-phenylene as ferromagnetic coupler in nitronyl nitroxide diradicals” A. K. Pal, D. Reta Mañeru, I. A. Latif, I. de P.R. Moreira, F. Illas, S. N.
Datta, Theoret. Chem. Acc. 133 (2014) 1472 (1-12) |
|
467 |
“When Reconstruction Comes
Around: Ni, Cu, and Au adatoms on d-MoC(001)” G.
Giacomo Asara, F. Viñes,
J. M. Ricart, J. A. Rodriguez and F. Illas, Surf. Sci.,
624 (2014) 32-36 |
|
466 |
“Hydroxyl Identification on ZnO by Infrared Spectroscopies: Theory and Experiments”,
F. Viñes, A. Iglesias-Juez,
F. Illas, M. Fernández-García, J. Phys. Chem. C, 118 (2014) 1492-1505 |
|
465 |
“Ionic Liquid Chiral Resolution: Methyl
2-Ammonium Chloride Propanoate on Al(854)S Surface”, N.
Jalili, N. Ansari, F. Viñes, F. Illas and F.
Nazari, J. Phys. Chem. C, 118 (2014) 1568-1575 |
|
464 |
“The triplet-singlet gap in the m-xylylene
radical: a not so simple one”, D. Reta Mañeru,
A. K. Pal, I. de P. R. Moreira, S. N. Datta and F. Illas, J. Chem. Theory Comput., 10 (2014) 335-345 |
|
463 |
“Bandgap Engineering
through Nanoporosity in ZnO”, I. Demiroglu, S. Tosoni, F. Illas,
S. T. Bromley, Nanoscale 6 (2014) 1181-1187 |
|
462 |
“Exploring
CO dissociation on Fe nanoparticles by density functional theory based
methods: Fe13 as a case study” A. Jedidi,
W. Norelus, A. Markovits,
C. Minot, F. Illas and M. Abderrabba, Theor. Chem. Acc. 133 (2014) 1430 (1-11) |