Illas, Francesc

Bruix Albert; Nazari Fariba; Neyman Konstantin M.; Illas Francesc

On the adsorption and formation of Pt dimers on the CeO2(111) surface

Loschen Christoph; Carrasco Javier; Neyman Konstantin M.; Illas Francesc

Erratum: First-principles LDA+U and GGA+U study of cerium oxides: Dependence on the effective U parameter [Phys. Rev. B 75, 035115 (2007)]

Krainara Norawit; Limtrakul Jumras; Illas Francesc; Bromley Stefan T.

Structural and electronic bistability in ZnS single sheets and single-walled nanotubes

Bruix Albert; Nazari Fariba; Neyman Konstantin M.; Illas Francesc

On the adsorption and formation of Pt dimers on the CeO2(111) surface

Loschen Christoph; Carrasco Javier; Neyman Konstantin M.; Illas Francesc

Erratum: First-principles LDA+U and GGA+U study of cerium oxides: Dependence on the effective U parameter [Phys. Rev. B 75, 035115 (2007)]

Krainara Norawit; Limtrakul Jumras; Illas Francesc; Bromley Stefan T.

Structural and electronic bistability in ZnS single sheets and single-walled nanotubes

Moreira Ibério de P. R.; Rivero Pablo; Illas Francesc

Electronic structure of HgBa2Can-1CunO2n+2 (n = 1, 2, 3) superconductor parent compounds from periodic hybrid density functional theory

Zwijnenburg Martijn A.; Sousa Carmen; Illas Francesc; Bromley Stefan T.

The fate of optical excitations in small polyhedral ZnS clusters: A theoretical study of the excitation and localization of electrons in Zn4S4 and Zn6S6

Stradi Daniele; Illas Francesc; Bromley Stefan T.

Prospective Role of Multicenter Bonding for Efficient and Selective Hydrogen Transport

de la Peña O'Shea Víctor Antonio; Moreira Iberio de P. R.; Roldán Alberto; Illas Francesc

Electronic and magnetic structure of bulk cobalt: The α, β, and ε-phases from density functional theory calculations

Rivero Pablo; de P.R. Moreira Ibério; Illas Francesc

Electronic structure of single-layered undoped cuprates from hybrid density functional theory

Zwijnenburg Martijn A.; Illas Francesc; Bromley Stefan T.

Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids

Valero Rosendo; Gomes José R. B.; Truhlar Donald G.; Illas Francesc

Density functional study of CO and NO adsorption on Ni-doped MgO(100)

Branda María Marta; Castellani Norberto J.; Grau-Crespo Ricardo; de Leeuw Nora H.; Hernandez Norge C.; Sanz Javier F.; Neyman Konstantin M.; Illas Francesc

On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111)

Migani Annapaola; Neyman Konstantin M.; Illas Francesc; Bromley Stefan T.

Exploring Ce³⁺/Ce⁴⁺ cation ordering in reduced ceria nanoparticles using interionic-potential and density-functional calculations

Florez Elizabeth; Viñes Francesc; Rodriguez Jose A.; Illas Francesc

Adsorption and diffusion of Au atoms on the (001) surface of Ti, Zr, Hf, V, Nb, Ta, and Mo carbides

Rivero Pablo; Moreira Ibério de P. R.; Scuseria Gustavo E.; Illas Francesc

Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals

Fajín José L. C.; Illas Francesc; Gomes José R. B.

Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111)

Martinez Umberto; Pacchioni Gianfranco; Illas Francesc

Enhanced magnetic moments of Fe clusters supported on MgO/Fe(001) ultrathin films

Valero Rosendo; Gomes José R. B.; Truhlar Donald G.; Illas Francesc

Erratum: “Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case; CO adsorption on MgO(001)” [J. Chem. Phys. ;129, 124710 (2008)]

Wojdeł Jacek C.; Moreira Ibério de P. R.; Illas Francesc

Periodic density functional theory study of spin crossover in the cesium iron hexacyanochromate prussian blue analog

Rivero Pablo; Illas Francesc; Moreira Ibério de P. R.; Scuseria Gustavo E.

Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems

Valero Rosendo; Gomes José R. B.; Truhlar Donald G.; Illas Francesc

Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)

Florez Elizabeth; Fuentealba Patricio; Mondragón Fanor; Illas Francesc

Effect of surface site on the spin state of first-row transition metals adsorbed on MgO: Embedded cluster model and hybrid density functional theory calculations

Valero Rosendo; Truhlar Donald G.; de P. R. Moreira Ibério; Costa Ramon; Illas Francesc

Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules

Wojdeł Jacek C.; de P. R. Moreira Ibério; Bromley Stefan T.; Illas Francesc

On the prediction of the crystal and electronic structure of mixed-valence materials by periodic density functional calculations: The case of Prussian Blue

Carrasco Javier; Illas Francesc; Lopez Nuria

Dynamic Ion Pairs in the Adsorption of Isolated Water Molecules on Alkaline-Earth Oxide (001) Surfaces

Carrasco Javier; Illas Francesc; Bromley Stefan T.

Ultralow-Density Nanocage-Based Metal-Oxide Polymorphs

Rodriguez J. A.; Viñes F.; Illas F.; Liu P.; Takahashi Y.; Nakamura K.

Adsorption of gold on TiC(001): Au–C interactions and charge polarization

Loschen Christoph; Carrasco Javier; Neyman Konstantin M.; Illas Francesc

First-principles LDA+U and GGA+U study of cerium oxides: Dependence on the effective U parameter

Torres D.; Carro P.; Salvarezza R. C.; Illas F.

Evidence for the Formation of Different Energetically Similar Atomic Structures in Ag(111)-(7×;7)-R19.1°-;CH3S

Moreira Ibério de P. R.; Calzado Carmen J.; Malrieu Jean-Paul; Illas Francesc

First-Principles Periodic Calculation of Four-Body Spin Terms in High-Tc Cuprate Superconductors

Carrasco J.; Lopez N.; Illas F.; Freund H.-J.

Bulk and surface oxygen vacancy formation and diffusion in single crystals, ultrathin films, and metal grown oxide structures

Carrasco Javier; Sousa Carmen; Illas Francesc; Sushko Peter V.; Shluger Alexander L.

Optical absorption and luminescence energies of F centers in CaO from ab initio embedded cluster calculations

Giordano Livia; Carrasco Javier; Di Valentin Cristiana; Illas Francesc; Pacchioni Gianfranco

Vibrational and electron paramagnetic resonance properties of free and MgO supported AuCO complexes

Bromley Stefan T.; Moreira Ibério de P. R.; Illas Francesc; Wojdeł Jacek C.

Importance of the embedding environment on the strain within small rings in siliceous materials

Adamo C.; Barone V.; Bencini A.; Broer R.; Filatov M.; Harrison N. M.; Illas F.; Malrieu J. P.; de P. R. Moreira I.

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)]

Carrasco J.; Illas F.; Lopez N.; Kotomin E. A.; Zhukovskii Yu. F.; Evarestov R. A.; Mastrikov Yu. A.; Piskunov S.; Maier J.

First-principles calculations of the atomic and electronic structure of F centers in the bulk and on the (001) surface of SrTiO3

Rodriguez J. A.; Liu P.; Gomes J.; Nakamura K.; Viñes F.; Sousa C.; Illas F.

Interaction of oxygen with ZrC(001) and VC(001): Photoemission and first-principles studies

Carrasco Javier; Lopez Nuria; Sousa Carmen; Illas Francesc

First-principles study of the optical transitions of F centers in the bulk and on the (0001) surface of α-;Al2O3

Carrasco Javier; Lopez Nuria; Illas Francesc

On the convergence of isolated neutral oxygen vacancy and divacancy properties in metal oxides using supercell models

Muñoz David; de P.R. Moreira Ibério; Illas Francesc

Magnitude of interplane effective parameters in multilayered high-Tc cuprate superconductors

Viñes F.; Sousa C.; Liu P.; Rodriguez J. A.; Illas F.

A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides

Carrasco J.; Lopez N.; Illas F.

First Principles Analysis of the Stability and Diffusion of Oxygen Vacancies in Metal Oxides

Del Vitto Annalisa; Sousa Carmen; Illas Francesc; Pacchioni Gianfranco

Optical properties of Cu nanoclusters supported on MgO(100)

Lopez Nuria; Łodziana Zbigniew; Illas Francesc; Salmeron Miquel

When Langmuir Is Too Simple: H2 Dissociation on Pd(111) at High Coverage

Illas F.; de P. R. Moreira I.; Bofill J. M.; Filatov M.

Extent and limitations of density-functional theory in describing magnetic systems

Domı´nguez-Ariza David; Hartnig Christoph; Sousa Carmen; Illas Francesc

Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environments

Ciofini Ilaria; Illas Francesc; Adamo Carlo

Performance of the τ-dependent functionals in predicting the magnetic coupling of ionic antiferromagnetic insulators

Muñoz D.; Harrison N. M.; Illas F.

Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory

Domı´nguez-Ariza D.; Lopez N.; Illas F.; Pacchioni G.; Madey T. E.

Theoretical modeling of photon- and electron-stimulated Na and K desorption from SiO2

Carrasco Javier; Gomes José R. B.; Illas Francesc

Theoretical study of bulk and surface oxygen and aluminum vacancies in α-;Al2O3

Pérez-Jiménez Ángel J.; Pérez-Jordá José M.; Illas Francesc

Density functional theory with alternative spin densities: Application to magnetic systems with localized spins

Ricci Davide; Bano Giuseppe; Pacchioni Gianfranco; Illas Francesc

Electronic structure of a neutral oxygen vacancy in SrTiO3

Gellé Alain; Munzarová Markéta L.; Lepetit Marie-Bernadette; Illas Francesc

Role of dynamical polarization of the ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters

Domı´nguez-Ariza David; Sousa Carmen; Illas Francesc; Ricci Davide; Pacchioni Gianfranco

Ground- and excited-state properties of M-center oxygen vacancy aggregates in the bulk and surface of MgO

Markovits A.; Paniagua J. C.; López N.; Minot C.; Illas F.

Adsorption energy and spin state of first-row transition metals adsorbed on MgO(100)

Lopez N.; Paniagua J. C.; Illas F.

Controlling the spin of metal atoms adsorbed on oxide surfaces: Ni on regular and defective sites of the MgO(001) surface

Moreira I. de P. R.; Suaud N.; Guihéry N.; Malrieu J. P.; Caballol R.; Bofill J. M.; Illas F.

Derivation of spin Hamiltonians from the exact Hamiltonian: Application to systems with two unpaired electrons per magnetic site

Mori-Sánchez P.; Luaña Víctor; Martín Pendás A.; Sousa C.; Silvi Bernard; Recio J. M.; Illas F.

Rigorous characterization of oxygen vacancies in ionic oxides

Di Valentin Cristiana; Pacchioni Gianfranco; Dominguez-Ariza David; Bredow Thomas; Illas Francesc

Bonding of NO to NiO(100) and NixMg1-x;O(100) surfaces; A challenge for theory

de Graaf Coen; de P. R. Moreira Ibério; Illas Francesc; Iglesias Òscar; Labarta Amı´lcar

Magnetic structure of Li2CuO2: From ;ab initio calculations to macroscopic simulations

Muñoz David; de P. R. Moreira Ibério; Illas Francesc

Effective t-J model Hamiltonian parameters of monolayered cuprate superconductors from ab initio electronic structure calculations

de P. R. Moreira Ibério; Illas Francesc; Martin Richard L.

Effect of Fock exchange on the electronic structure and magnetic coupling in NiO

Gomes J. R. B.; Illas F.; Hernández N. Cruz; Márquez A.; Sanz J. F.

Interaction of Pd with α-;Al2O3(0001); A case study of modeling the metal-oxide interface on complex substrates

Gomes J. R. B.; Illas F.; Hernández N. Cruz; Sanz J. F.; Wander A.; Harrison N. M.

Surface model and exchange-correlation functional effects on the description of Pd/α-;Al2O3(0001)

Valcarcel A.; Ricart J. M.; Clotet A.; Markovits A.; Minot C.; Illas F.

Structure and bonding of propyne on Cu(111) from density functional periodic and cluster models

Markovits A.; Skalli M. K.; Minot C.; Pacchioni G.; López N.; Illas F.

The competition between chemical bonding and magnetism in the adsorption of atomic Ni on MgO(100)

Aramburu J. A.; Barriuso M. T.; Sousa C.; de Graaf C.; Moreno M.; Illas F.

Stability and optical properties of silver atoms in KCI

Sousa Carmen; Illas Francesc

On the accurate prediction of the optical absorption energy of F-centers in MgO from explicitly correlated ab initio cluster model calculations

Rodriguez José A.; Ricart Josep M.; Clotet Anna; Illas Francesc

Density functional studies on the adsorption and decomposition of SO2 on Cu(100)

de Graaf Coen; Illas Francesc

Electronic structure and magnetic interactions of the spin-chain compounds Ca2CuO3 and Sr2CuO3

Sousa Carmen; Domı´nguez-Ariza David; de Graaf Coen; Illas Francesc

Electric field effects on the ionic-neutral curve crossing of alkali halide molecules

Sousa C.; de Graaf C.; Illas F.; Barriuso M. T.; Aramburu J. A.; Moreno M.

Neutral atoms in ionic lattices: Excited states of ;KCl;Ag⁰

Aramburu J. A.; Moreno M.; Cabria I.; Barriuso M. T.; Sousa C.; de Graaf C.; Illas F.

Neutral atoms in ionic lattices: Stability and ground-state properties of ;KCl;Ag⁰

Sousa Carmen; de Graaf Coen; Illas Francesc

Core exciton energies of bulk MgO, Al2O3, and SiO2 from explicitly correlated ab initio cluster model calculations

Garcı´a-Hernández Maite; Curulla Daniel; Clotet Anna; Illas Francesc

Reliability of the cluster model approach to the Stark tuning rate of adsorbates on metal surfaces: CO and OH^-; on Pt(111)

Muñoz D.; Illas F.; de P. R. Moreira I.

Accurate Prediction of Large Antiferromagnetic Interactions in High-TcHgBa2Can-1;Cu nO2n+2+δ ; (n =2, 3 ;) Superconductor Parent Compounds

de Pinho Ribeiro Moreira Ibério; Illas Francesc

Ab initio study of magnetic interactions in KCuF3 and K2CuF4 low-dimensional systems

de Graaf C.; de P. R. Moreira I.; Illas F.; Martin R. L.

Ab initio study of the magnetic interactions in the spin-ladder compound SrCu2O3

Lopez Nuria; Illas Francesc; Rösch Notker; Pacchioni Gianfranco

Adhesion energy of Cu atoms on the MgO(001) surface

de P. R. Moreira Ibério; Illas Francesc; Calzado Carmen J.; Sanz Javier F.; Malrieu Jean-Paul; Amor Nadia Ben; Maynau Daniel

Local character of magnetic coupling in ionic solids

Reinhardt P.; de P. R. Moreira I.; Dovesi R.; Habas M. P.; Illas F.

Magnetic coupling in the weak ferromagnet CuF2

Illas Francesc; Pacchioni Gianfranco

Optical properties of surface and bulk F centers in MgO from ab initio cluster model calculations

Illas Francesc; Martin Richard L.

Magnetic coupling in ionic solids studied by density functional theory

López Núria; Illas Francesc

The nature of metal-oxide chemical bond: Electronic structure of PdMgO and PdOMg molecules

Illas F.; de P. R. Moreira I.; de Graaf C.; Castell O.; Casanovas J.

Absence of collective effects in Heisenberg systems with localized magnetic moments

Martin Richard L.; Illas Francesc

Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory

de Graaf C.; Illas F.; Broer R.; Nieuwpoort W. C.

On the magnetic coupling in NiO

de P. R. Moreira Ibério; Illas Francesc

Ab initio theoretical comparative study of magnetic coupling in KNiF3 and K2NiF4

Illas Francesc; Rubio Jaime; Ricart Josep Manel; Pacchioni Gianfranco

The importance of correlation effects on the bonding of atomic oxygen on Pt(111)

Zurita Silvia; Rubio Jaime; Illas Francesc; Barthelat Jean Claude

Ab initio electronic structure of PtH+, PtH, Pt2, and Pt2H from a one‐electron pseudopotential approach

Illas F.; Ricart J. M.; Fernández-García M.

Geometry, vibrational frequencies and bonding mechanism of NO adsorbed on Cu(111)

Casanovas Jordi; Rubio Jaime; Illas Francesc

Origin of magnetic coupling in La2CuO4

Illas F.; Zurita S.; Rubio J.; Márquez A. M.

Origin of the vibrational shift of CO chemisorbed on Pt(111)

Clotet A.; Ricart J. M.; Rubio J.; Illas F.; San Fabián E.; Moscardó F.

Performance of correlation functionals in ab initio chemisorption cluster‐model calculations; Alkali metals on Si(111)

Clotet A.; Ricart J. M.; Rubio J.; Illas F.

Nature of bonding of alkali metals to Si(111)

Fernández-García M.; Conesa J. C.; Bagus P. S.; Rubio J.; Illas F.

Bonding geometry and mechanism of NO adsorbed on Cu2O(111): NO activation by Cu+ cations

Sousa Carmen; Illas Francesc

Ionic‐covalent transition in titanium oxides

Casanovas Jordi; Illas Francesc

Pressure dependence of magnetic coupling in ionic solids from abinitio cluster model calculations

Casanovas Jordi; Illas Francesc

Ground and excited states of KNiF3: An ab initio cluster‐model approach

Casanovas Jordi; Illas Francesc

An ab initio cluster model study of the magnetic coupling in KNiF3

Illas F.; Casanovas J.; García-Bach M. A.; Caballol R.; Castell O.

Erratum: ‘‘Towards an ;ab initio description of magnetism in ionic solids’’ [Phys. Rev. Lett. ;71, 3549 (1993)]

Bagus P. S.; Illas F.; Sousa C.

Excited states of MgO: A cluster model study

Ricart J. M.; Clotet A.; Illas F.; Rubio J.

The analysis of the chemisorption bond from uncorrelated and correlated cluster model wave functions

Illas F.; Caballol R.; García-Bach M. A.; Casanovas J.; Castell O.

Towards an ab initio description of magnetism in ionic solids

Sousa Carmen; Illas Francesc; Pacchioni Gianfranco

Can corundum be described as an ionic oxide?

Pacchioni Gianfranco; Sousa Carmen; Illas Francesc; Parmigiani Fulvio; Bagus Paul S.

Measures of ionicity of alkaline‐earth oxides from the analysis of ;ab initio cluster wave functions

Illas F.; Lorda A.; Rubio J.; Torrance J. B.; Bagus P. S.

The nature of the chemical bond in simple oxides: A theoretical journey from the ionic model to the ab initio configuration interaction approach

Lorda A.; Illas F.; Rubio J.; Torrance J. B.

Ab initio valence‐bond cluster model for ionic solids; Alkaline‐earth oxides

Illas F.; Rubio J.; Ricart J. M.; Casanovas J.

Evidence for two different bonding mechanisms of Al on Si(111)

Bagus Paul S.; Illas Francesc

Decomposition of the chemisorption bond by constrained variations: Order of the variations and construction of the variational spaces

Bagus P. S.; Brundle C. R.; Illas F.; Parmigiani F.; Polzonetti G.

Evidence for oxygen‐island formation on Al(111); Cluster‐model theory and x‐ray photoelectron spectroscopy

Pacchioni Gianfranco; Illas Francesc; Philpott Michael R.; Bagus Paul S.

Bonding geometry and bonding character of thiocyanate adsorbed on a Ag(100) surface

Illas F.; Rubio J.; Ricart J. M.

An analysis of 3d correlation effects in the bonding of atomic oxygen to Cu(100)

Illas F.; Rubio J.; Ricart J. M.; Bagus P. S.

Selected versus complete configuration interaction expansions

Bagus P. S.; Parmigiani F.; Polzonetti G.; Illas F.; Brundle C. R.

X‐ray photoelectron spectroscopy of oxygen adsorbates on Al(111); Theory experiment

Sodupe M.; Lluch J. M.; Oliva A.; Illas F.; Rubio J.

An abinitio study of the collinear reaction of Fe+ (4F) and Fe+ (6D) with H2

Illas Francesc; Rubio Jaime; Bagus Paul S.; González Miguel

On the potential energy surface for collinear OH+2 (4Σ;-;)

Illas Francesc; Bagus Paul S.

All electron versus pseudopotentials in abinitio chemisorption cluster model calculations

Bagus Paul S.; Illas Francesc

Theoretical analysis of the bonding of oxygen to Cu(100)

Illas F.; Ricart J. M.; Rubio J.; Bagus P. S.

On the performance of atomic natural orbital basis sets: A full configuration interaction study

Ricart J. M.; Rubio J.; Illas F.

Chemisorption of group‐III metals on the Si(111) and Ge(111) surfaces; An ;ab initio study

Illas F.; Rubio J.; Cañellas J.; Ricart J. M.

Electronic structure of Rh, RhH, and Rh2 as derived from abinitio (configuration interaction) calculations

Illas F.; Rubio J.; Ricart J. M.; Daudey J. P.

Reliability of one‐electron approaches in chemisorption cluster model studies; Role of core‐polarization and core–valence correlation effects

Sodupe M.; Lluch J. M.; Oliva A.; Illas F.; Rubio J.

Abinitio study of the ground and low‐lying states of FeH

Illas F.; Bachs M.; Rubio J.; Ricart J. M.

Abinitio self‐consistent field and configuration interaction study of Cu;5O and Ag5O as models for oxygen chemisorption on Cu(100) and Ag(100)

Sodupe M.; Lluch J. M.; Oliva A.; Illas F.; Rubio J.

Ground and low‐lying states of FeH;+ as derived from abinitio self‐consistent field and configuration interaction calculations

Rubio J.; Illas F.; Ricart J. M.

Chemisorption of atomic aluminum on Si(111): Evidence for an adsorbate‐induced relaxation based on ;ab initio cluster‐model calculations

Illas F.; Rubio J.; Ricart J. M.

Approximate natural orbitals and the convergence of a second order multireference many‐body perturbation theory (CIPSI) algorithm

Illas F.; Rubio J.; Ricart J. M.

Dynamical and nondynamical correlation effects in abinitio chemisorption cluster model calculations. Ground and low lying states of H on Cu(100) and Ag(100)

Barone Vincenzo; Lelj Francesco; Russo Nino; Toscano Marirosa; Illas Francesc; Rubio Jaime

Nonempirical cluster‐model study of the chemisorption of atomic hydrogen on the (111) surface of diamondlike crystals

Rubio J.; Illas F.; Ricart J. M.

The effect of electron correlation in the interaction of atomic hydrogen with Ben clusters 3≤;n≤7

Illas F.; Rubio J.; Ricart J. M.

Ab initio cluster‐model study of the on‐top chemisorption of F and Cl on Si(111) and Ge(111) surfaces