|
22 |
“Modeling Realistic
Titania Nanoparticles”. K.C. Ko, J. Y. Lee, F. Illas, Frontiers of
Nanoscience, Computational Modelling of Nanoparticles Vol. 12, Edited by S.
T. Bromley and S. M. Woodley, Chapter 7, pages 205-238, Elsevier, Amsterdam, ISBN: 978-0-08-102232-0 |
|
21 |
“Activation
of Gold on Metal Carbides and the Discovery of Novel Catalysts for DeSOx and HDS Reactions”, J.A. Rodriguez, P. Liu, K. Nakamura and F. Illas, Environmental
Catalysis over gold-based materials, G. Avgouropoulos
and T. Tabakova Editors, Royal Society of
Chemistry, RSC Catalysis Series No. 13, 2013, 123-145. ISBN: 978-1-84973-571-1 |
|
20 |
“On
the Hohenberg-Kohn-Sham version of density functional theory. I.
N-representability and universality of the functional F[ρ]”, E. V. Ludeña, F. Illas and A. Ramírez-Solís, New Developments
in Quantum Chemistry, J.L. Paz and A. Hernández, (Eds.), Research Signpost,
2010, ISBN: 978-81-7895-446-2. |
|
19 |
“On the Hohenberg-Kohn-Sham version of density
functional theory. II. Spin-symmetry dependence and spectroscopic performance”,
E. V. Ludeña, F. Illas and A. Ramírez-Solís, New
Developments in Quantum Chemistry, J.L. Paz and A. Hernández, (Eds.),
Research Signpost, 2010, ISBN: 978-81-7895-446-2. |
|
18 |
“Role of C and P Sites on the Chemical
Activity of Metal Carbide and Phosphides: From Clusters to Single-Crystal
Surfaces”, J.A. Rodriguez, F. Viñes, P. Liu and
F. Illas, Model Systems in Catalysis: From Single Crystal and Size-Selected
Clusters to Supported Enzyme Mimics, R. Rioux
(Rd.), Springler Verlag, ISBN 978-0-387-98041-6.
Springer-Verlag New York, 2010, p. 117 |
|
17 |
“Post Hartree-Fock and Density Functional Theory formalisms”, F.
Illas and G. Pacchioni in Synthesis, Properties and
Applications of Oxide Nanomaterials, J. A. Rodriguez and M. Fernández-García.
Eds., John Wiley and sons, 2007, pgs. 185-216. |
|
16 |
“Theoretical description of the
metal-oxide interface by first principle methods”, N. Lopez and F. Illas,
in Supported Metals in Catalysis, , M. Fernández-García and J. A. Anderson
(Eds.), Catalytic Sciences Series, Vol. 5, Imperial College Press, London,
2005, pages 33-73 |
|
15 |
“Quantum Chemical
Approach to Excited States in Material Science “, C. de Graaf, C. Sousa
and F. Illas, Computational Materials Science, CRA Catlow,
E Kotomin, Eds., NATO Series III: Computers and
System Sciences, Vol. 187, IOS Press, 2003, pages 167-195 |
|
14 |
“Electronic structure and chemisorption properties of supported metal
clusters: model calculations”, G. Pacchioni and
F. Illas, in: Catalysis and Electrocatalysis at Nanoparticle Surfaces, A. Wieckowski, E. Savinova, and C.
G. Vayenas (Eds.), Marcel Dekker, |
|
13 |
“Elementary steps of catalytic processes
on metallic and bimetallic surfaces”, F. Illas, C. Sousa, J.R.B. Gomes,
A. Clotet, J.M. Ricart, Theoretical Aspects of Heterogeneous Catalysis,
Progress in Theoretical Chemistry and Physics: Vol. 8, Edited by M.A.
Chaer-Nascimento, Kluwer Academic Publishers, Dordrecht, 2001, p. 149-181 |
|
12 |
“Excited states in metal oxides by configuration interaction and
multireference perturbation theory”, C. Sousa, C. de Graaf, F. Illas and
G. Pacchioni, Kluwer Series on Theoretical
Chemistry and Physics, Kluwer, Progr. Theor. Chem. & Phys. B 7 (2001) 227-246 |
|
11 |
“Interpretation of vibrational spectra in electrochemical environments
from first principle calculations: Computational strategies”, M.
García-Hernández, A. Markovits, A. Clotet, J.M. Ricart and F.
Illas, Kluwer Series on Theoretical Chemistry and Physics, Kluwer, Progr. Theor. Chem. Phys. B 7
(2001) 211-226 |
|
10 |
“Theoretical study of the interaction of carbon dioxide with Sc, Ti,
Ni and Cu atoms”, F. Mele, N. Russo, M. Toscano and F. Illas, Kluwer
Series on Theoretical Chemistry and Physics, Kluwer, Progr.
Theor. Chem. & Phys. B 7 (2001) 143-166 |
|
9 |
“Química Cuántica en materia condensada: aplicación al estudio de superficies, quimisorción, catálisis heterogénea y propiedades de sólidos”, F. Illas and J.M. Ricart, Química Teórica y Computacional, Capítulo 4, Juan Andrés y Juan Bertrán, Eds., Col.lecció “Ciències Experimentals” Universitat Jaume I, 2000, pgs 217-278 |
|
8 |
“Foundations of Ab Initio Theory and Applications to Chemisorption and
Bulk Propierties Using the Cluster Model Approach”,
by F. Illas, N. López, I. de P.R. Moreira and M. García-Hernández, NATO ASI
Series C Mathematical and Physical Sciences, Advanced Study Institute 2000
Vol. 546, p. 129 |
|
7 |
“The Surface Chemical Bond” by P.S. Bagus
and F. Illas, in Encyclopedia of Computational
Chemistry, P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger,
P. A. Kollman, H. F. Schaefer III, P. R. Schreiner,
Eds.; John Wiley & Sons: Chichester, UK, 1998, Vol. 4, pp. 2870-2887 |
|
6 |
“The ground and excited states of oxides” by P. S. Bagus, F. Illas, C. Sousa and G. Pacchioni,
Electronic properties of solids using cluster models, Edited by T. A. Kaplan
and S D. Mahanti, (1995) 93 |
|
5 |
“The Ab Initio Determination of Magnetic Coupling Constants in Ionic
Solids Computational Strategies” by J. Casanovas, J. Rubio and F. Illas, “New
Challenges in computational Quantum Chemistry”, R. Broer,
P.J.C. Aerts and P.S. Bagus
Eds. (1994) 214 |
|
4 |
“Bonding of metals to Si(111) A study of chemisorption” by F.
Illas, J.M. Ricart, J. Rubio, J. Casanovas and L. Roset, Cluster models for surface and bulk phenomena, G. Pacchioni and P.S. Bagus
(Eds.), NATO ARW Series, Vol. 283 (1992) 333 |
|
3 |
“The adequacy of the Cu5 cluster model to study CO chemisorption
on Cu(100)”by F. Illas, . Rubio and J.M. Ricart,
Quantum Chemistry-Basic Aspects, Actual trends, Proceedings of an
International Workshop on Quantum Chemistry, Girona, Spain, 13-18 June 1988,
R. Carbó (Ed.), Studies in Physical and Theoretical
Chemistry, Vol. 62 (1989) 499 |
|
2 |
“Structure-activity relationships of H2-receptor histamine antagonists
based on quantum chemical methods” by F.J. Luque,
F. Illas and R. Pouplana, QSAR Quantitative
Structure Activity Relationships in Drug Design, J.L. Fauchere
(Ed.), Progress in Clinical and Biological Res., Vol. 291 (1989) 373. |
|
1 |
“Estudi Químic-Quàntic de l’adsorció sobre superfícies d’utilització electròdica” by F. Illas, Ph D. Thesis, 1982 |