F. Illas

发表

Active sites for H2 adsorption and activation in Au/TiO2 and the role of the support.

A. Corma, M. Boronat, F. Illas, 2009, The journal of physical chemistry. A.

A Molecular mechanism for the chemoselective hydrogenation of substituted nitroaromatics with nanoparticles of gold on TiO2 catalysts: a cooperative effect between gold and the support.

A. Corma, M. Boronat, F. Illas, 2007, Journal of the American Chemical Society.

Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP

Francesc Illas, Francesc Viñes, Noèlia Pueyo Bellafont, 2017, J. Comput. Chem..

Performance of Minnesota functionals on predicting core-level binding energies of molecules containing main-group elements

F. Illas, F. Viñes, Noèlia Pueyo Bellafont, 2016, Theoretical Chemistry Accounts.

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.

F. Illas, F. Viñes, Noèlia Pueyo Bellafont, 2016, Journal of chemical theory and computation.

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

F. Illas, S. Bromley, I. P. R. Moreira, 2006 .

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

Francesc Illas, Paul S. Bagus, F. Illas, 1992 .

On the activation of molecular hydrogen by gold: a theoretical approximation to the nature of potential active sites.

A. Corma, M. Boronat, F. Illas, 2007, Chemical communications.

Mechanisms of Proton Formation from Interaction of H2 with E‘ and Oxygen Vacancy Centers in SiO2: Cluster Model Calculations

F. Illas, G. Pacchioni, N. L. and, 2000 .

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

F. Illas, M. Sodupe, J. M. Lluch, 1991 .

Selectivity for CO2 over CH4 on a functionalized periodic mesoporous phenylene-silica explained by transition state theory

F. Illas, F. Viñes, C. Kunkel, 2017 .

Through-bond and through-space effects in the magnetic properties of nitroxide biradicals by an integrated QM/MM approach including solvent effects

V. Barone, F. Illas, I. P. R. Moreira, 1999 .

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

Richard L. Martin, F. Illas, I. P. R. Moreira, 2002 .

Assessing GW Approaches for Predicting Core Level Binding Energies.

M. J. van Setten, F. Illas, F. Viñes, 2018, Journal of chemical theory and computation.

Interaction of adenine Cu(II) complexes with BN-doped fullerene differentiates electronically equivalent tautomers

F. Illas, J. Limtrakul, N. Krainara, 2012 .

Theoretical Aspects of Heterogeneous Catalysis: Applications of Density Functional Methods

Konstantin M. Neyman, F. Illas, 2005 .

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)].

C. Adamo, F. Illas, J. Malrieu, 2006, The Journal of chemical physics.

Adsorption and oxidation of NO on Au(111) surface: Density functional studies

Konstantin M. Neyman, F. Illas, Silvia González, 2006 .

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

F. Illas, D. Truhlar, J. Gomes, 2008, The Journal of chemical physics.

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

F. Illas, P. Fuentealba, F. Mondragón, 2008 .

Density functional calculations of Pd nanoparticles using a plane-wave method.

Konstantin M. Neyman, F. Illas, F. Viñes, 2008, The journal of physical chemistry. A.

Theoretical Prediction of Benzyne-Like Species in Pyrene Diradicals

F. Illas, J. M. Bofill, J. Martínez-Magadán, 2004 .

Orbitals Permit the Interpretation of Core-Level Spectroscopies in Terms of Chemistry

F. Illas, P. Bagus, 2020, Catalysis Letters.

Kinetic Monte Carlo Simulations Unveil Synergic Effects at Work on Bifunctional Catalysts

F. Illas, J. Rodríguez, R. Sayós, 2019, ACS Catalysis.

Bonding of Metals to Si(111): A Study of Chemisorption

F. Illas, J. Casanovas, J. Ricart, 1992 .

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

F. Illas, N. López, 1997 .

Electronic Structure Properties of Dibenzofurane and Dibenzothiophene Derivatives: Implications on Asphaltene Formation

F. Illas, J. Martínez-Magadán, I. García-Cruz, 2005 .

Origin of the Large N 1s Binding Energy in X-ray Photoelectron Spectra of Calcined Carbonaceous Materials

F. Illas, J. Casanovas, J. M. Jiménez-Mateos, 1996 .

Differential many-body effects for initial and core ionic states: impact on XPS spectra

F. Illas, P. Bagus, C. Sousa, 2019, Theoretical Chemistry Accounts.

On the prediction of core level binding energies in molecules, surfaces and solids.

F. Illas, F. Viñes, C. Sousa, 2018, Physical chemistry chemical physics : PCCP.

Novel mechanisms for core level shifts in organic compounds

F. Illas, J. Casanovas, J. M. Jiménez-Mateos, 1997 .

Topological analysis of charge density in ionic solids

F. Illas, J. Poblet, C. Bo, 1993 .

H2Cracking at SiO2Defect Centers

F. Illas, G. Pacchioni, N. López, 2000 .

Density Functional Studies of Model Cerium Oxide Nanoparticles.

Stefan T. Bromley, Francesc Illas, Konstantin M. Neyman, 2008 .

Understanding the interplay between size, morphology and energy gap in photoactive TiO2 nanoparticles.

F. Illas, S. Bromley, Á. Morales‐García, 2019, Nanoscale.

Synthesis and Characterization of Blue Faceted Anatase Nanoparticles through Extensive Fluorine Lattice Doping

F. Illas, T. Jardiel, E. Giamello, 2015 .

On the H2 interactions with transition metal adatoms supported on graphene: a systematic density functional study.

F. Illas, F. Viñes, A. Gil, 2018, Physical chemistry chemical physics : PCCP.

Electric field effects in the chemisorption of CO on bimetallic RhCu surface models

F. Illas, Silvia González, C. Sousa, 2004 .

Surface Chemical Bond

F. Illas, P. Bagus, 2002 .

Theoretical Study of the Interaction of Molecular Hydrogen with PdCu(111) Bimetallic Surfaces

F. Illas, C. Sousa, and Virineya Bertin, 2001 .

First-principles study of the adsorption of formaldehyde on the clean and atomic oxygen covered Cu(1 1 1) surface

F. Illas, J. Gomes, J. Gomes, 2001 .

Theoretical Study of NH3 Chemisorption on Pt(111)

F. Illas, N. López, I. P. R. Moreira, 1998 .

Ab initio cluster model comparative study of atomic oxygen and sulfur chemisorption on Pt(1 1 1) surface: relevance to heterogeneous catalysis

F. Illas, J. Ricart, A. Clotet, 1999 .

On the magnetic coupling in NiO

F. Illas, R. Broer, W. Nieuwpoort, 1997 .

Effect of the Madelung potential in the structure and bonding of metal-oxide systems: Cu on MgO(100)

F. Illas, N. López, 1997 .

Effect of surface relaxation and rumpling on the vibrational spectrum of NO adsorbed on a Cu2O surface

M. Fernández-García, F. Illas, J. Conesa, 1997 .

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

F. Illas, G. Pacchioni, J. Ricart, 1996 .

Electronic effects in the d-d spectrum of NiO

F. Illas, P. Bagus, Empar Lorda, 1996 .

Effect of the Madelung potential value and symmetry on the adsorption properties of adsorbate/oxide systems

M. Fernández-García, F. Illas, J. Conesa, 1996 .

Physical mechanisms responsible for core-level shifts of alkali metals adsorbed on Si(111)

F. Illas, J. Ricart, A. Clotet, 1996 .

ROLE OF SURFACE HETEROGENEITY IN THE CHEMICAL BOND OF MGO : IONIC CHARACTER OF REGULAR AND DEFECT SURFACE SITES

F. Illas, G. Pacchioni, J. A. Mejías, 1996 .

CONSEQUENCES OF CHEMICAL BONDING ON THE ADIABATICITY OF GAS-SURFACE REACTIONS

M. Fernández-García, F. Illas, J. Casanovas, 1996 .

On modelling the interaction of CO on the MgO(100) surface

M. Fernández-García, F. Illas, J. Sanz, 1995 .

Valence bond reading of ab initio molecular orbital cluster model wavefunctions: the nature of chemical bond in corundum

F. Illas, J. Ricart, A. Clotet, 1994 .

Cluster model description of the chemisorption bond: effect of the cluster model electronic state

F. Illas, P. Bagus, J. Ricart, 1994 .

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

F. Illas, J. Ricart, A. Clotet, 1994 .

Bonding of atomic oxygen to Cu(100) and Ag(100) surfaces: a study of the nature of the interaction

F. Illas, J. Torras, J. Ricart, 1994 .

The orthogonal valence bond interpretation of ab initio chemisorption cluster model wavefunctions

F. Illas, J. Ricart, A. Clotet, 1993 .

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

F. Illas, P. Bagus, J. Rubio, 1993 .

Bonding of atomic oxygen to Cu(100) and Ag(100) surfaces: a theoretical comparative study

F. Illas, J. Torras, J. Ricart, 1993 .

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

F. Illas, G. Pacchioni, M. R. Philpott, 1991 .

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

F. Illas, J. Ricart, J. Rubio, 1990 .

Taking into account non-dynamical correlation effects in ab initio chemisorption cluster model calculations

F. Illas, J. Ricart, J. Rubio, 1989 .

The role of d electrons in ab initio chemisorption cluster model calculations. Atomic hydrogen on Cu(100) and Ag(100)

F. Illas, J. Ricart, J. Rubio, 1988 .

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

F. Illas, J. Ricart, J. Rubio, 1988 .

Critical size for O(2) dissociation by au nanoparticles.

F. Illas, Silvia González, J. Ricart, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

F. Illas, J. Ricart, J. Rubio, 1990 .

Adsorption of Small Palladium Clusters on the Relaxed α-Al2O3(0001) Surface

F. Illas, J. Gomes, Z. Lodziana, 2003 .

Density functional theory study of Co, Rh, and Ir atoms deposited on the α-Al2O3(0001) surface

F. Illas, J. Gomes, A. Márquez, 2004 .

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

F. Illas, J. M. Bofill, J. Malrieu, 2002 .

Predicting transition pressures for obtaining nanoporous semiconductor polymorphs: oxides and chalcogenides of Zn, Cd and Mg.

F. Illas, S. Bromley, J. Limtrakul, 2010, Physical chemistry chemical physics : PCCP.

Electric field induced electron transfer at the adsorbate-surface interface. Effect of the type of metal surface.

F. Sanz, F. Illas, A. Migani, 2005, Physical chemistry chemical physics : PCCP.

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

F. Illas, C. Hartnig, C. Sousa, 2004, The Journal of chemical physics.

Electronic structure of a neutral oxygen vacancy in SrTiO3

F. Illas, G. Pacchioni, D. Ricci, 2003 .

Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies

F. Illas, F. Viñes, K. Exner, 2022, Advanced Theory and Simulations.

On the shifting peak of volcano plots for oxygen reduction and evolution

F. Calle‐Vallejo, F. Illas, P. Rodríguez, 2022, Electrochimica Acta.

CeO2(111) electronic reducibility tuned by ultra-small supported bimetallic Pt-Cu clusters.

F. Illas, Jun Li, I. L. Garzón, 2019, Physical chemistry chemical physics : PCCP.

Predicting the Effect of Dopants on CO2 Adsorption in Transition Metal Carbides: Case Study on TiC (001)

F. Illas, F. Viñes, M. Nolan, 2020, The Journal of Physical Chemistry C.

CO2 Activation and Methanol Synthesis on Novel Au/TiC and Cu/TiC Catalysts.

Ping Liu, F. Illas, J. Rodríguez, 2012, The journal of physical chemistry letters.

High efficiency of Pt2+- CeO2 novel thin film catalyst as anode for proton exchange membrane fuel cells

Konstantin M. Neyman, F. Illas, A. Bruix, 2016 .

A study on adatom transport through (√3 × √3)-R30°-CH3S self-assembled monolayers on Au(111) using first principles calculations.

D. Paulius, F. Illas, D. Torres, 2014, Physical chemistry chemical physics : PCCP.

Theoretical and experimental study of the interaction of CO on TiC surfaces: Regular versus low coordinated sites

F. Illas, James A. Anderson, N. Homs, 2013 .

Reliable and computationally affordable prediction of the energy gap of (TiO2)n (10 ≤ n ≤ 563) nanoparticles from density functional theory.

F. Illas, Rosendo Valero, Á. Morales‐García, 2018, Physical chemistry chemical physics : PCCP.

Ab initio systematic determination of the t–J effective Hamiltonian parameters for superconducting Cu-oxides

F. Illas, J. Malrieu, C. Calzado, 1999 .

Line defects and induced doping effects in graphene, hexagonal boron nitride and hybrid BNC.

F. Illas, F. Nazari, N. Ansari, 2014, Physical chemistry chemical physics : PCCP.

Interaction of CO and NO with PdCu(111) Surfaces

M. Fernández-García, F. Illas, N. López, 1998 .

On the use of DFT+U to describe the electronic structure of TiO2 nanoparticles: (TiO2)35 as a case study.

F. Illas, M. Nolan, Á. Morales‐García, 2020, The Journal of chemical physics.

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

F. Illas, M. Zwijnenburg, S. Bromley, 2011, The Journal of chemical physics.

Size-Dependent Level Alignment between Rutile and Anatase TiO2 Nanoparticles: Implications for Photocatalysis.

Kyoung Chul Ko, F. Illas, S. Bromley, 2017, The journal of physical chemistry letters.

Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides

L. Ghiringhelli, S. Levchenko, F. Illas, 2019, Nature communications.

Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces

M. Scheffler, L. Ghiringhelli, S. Levchenko, 2019 .

Morphology of TiO2 Nanoparticles as a Fingerprint for the Transient Absorption Spectra: Implications for Photocatalysis

F. Illas, Rosendo Valero, Á. Morales‐García, 2020, The Journal of Physical Chemistry C.

Maximum noble-metal efficiency in catalytic materials: atomically dispersed surface platinum.

Konstantin M. Neyman, K. Prince, S. Bruyère, 2014, Angewandte Chemie.

Thermodynamics and Kinetics of Molecular Hydrogen Adsorption and Dissociation on MXenes: Relevance to Heterogeneously Catalyzed Hydrogenation Reactions

F. Illas, F. Viñes, Á. Morales‐García, 2021, ACS Catalysis.

On the inversion barriers of group 15 tricoordinate hydrides and halides: An ab initio study using analytical gradients☆

F. Illas, A. Clotet, J. Rubio, 1988 .

Interaction of H2 with strained rings at the silica surface from ab initio calculations

F. Illas, G. Pacchioni, N. López, 2000 .

Effect of Ag Adatoms on High-Coverage Alkanethiolate Adsorption on Au(111)

F. Illas, Silvia González, O. Azzaroni, 2008 .

Evidence of magnetic ordering of paramagnetic surface defects on partially hydroxylated MgO nanocrystals

F. Illas, I. P. R. Moreira, J. Wojdel, 2008 .

On the Thermodynamic Stability of (√3 × √3)R30° Methanethiolate Lattice on Reconstructed Au(111) Surface Models

F. Illas, R. Salvarezza, P. Carro, 2008 .

Dependence of charge transfer reorganization energy on carrier localisation in organic molecular crystals.

F. Illas, M. Mas‐Torrent, S. Bromley, 2008, Physical chemistry chemical physics : PCCP.

Approaching multiplet splitting in X-ray photoelectron spectra by density functional theory methods: NO and O2 molecules as examples

F. Illas, P. Bagus, C. Sousa, 2019, Chemical Physics Letters.

Triplet–singlet gap in structurally flexible organic diradicals

F. Illas, I. P. R. Moreira, Daniel Reta Mañeru, 2015, Theoretical Chemistry Accounts.

Theoretical and computational investigation of meta-phenylene as ferromagnetic coupler in nitronyl nitroxide diradicals

F. Illas, I. P. R. Moreira, S. N. Datta, 2014, Theoretical Chemistry Accounts.

Transition metal carbides as novel materials for CO2 capture, storage, and activation

F. Illas, F. Viñes, C. Kunkel, 2016 .

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

T. Madey, F. Illas, G. Pacchioni, 2004 .

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

M. Fernández-García, F. Illas, J. Conesa, 1994 .

Adsorption properties of Ni4 and Ni8 clusters supported on regular and defect sites of the MgO (001) surface

N. Rösch, L. Giordano, F. Illas, 2002 .

Electronic structure and magnetic moments of Co4 and Ni4 clusters supported on the MgO(001) surface

N. Rösch, L. Giordano, F. Illas, 2001 .

Greatly facilitated oxygen vacancy formation in ceria nanocrystallites.

Konstantin M. Neyman, F. Illas, S. Bromley, 2010, Chemical communications.

Combining Theory and Experiment for Multitechnique Characterization of Activated CO2 on Transition Metal Carbide (001) Surfaces

F. Illas, F. Viñes, C. Kunkel, 2018 .

Theoretical study of hydrogen permeation through mixed NiO-MgO films supported on Mo(100): role of the oxide-metal interface.

Ping Liu, F. Illas, D. Torres, 2014, The journal of physical chemistry. A.

Correlation between electronic properties and hydrodesulfurization activity of 4d-transition-metal sulfides.

F. Illas, J. Martínez-Magadán, R. Oviedo-Roa, 2006, The journal of physical chemistry. B.

Critical effect of carbon vacancies on the reverse water gas shift reaction over vanadium carbide catalysts

F. Illas, F. Viñes, R. Sayós, 2020, Applied Catalysis B: Environmental.

Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithms

F. Illas, J. M. Bofill, I. P. R. Moreira, 2000, J. Comput. Chem..

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

F. Illas, M. Lepetit, Alain Gell'e, 2003, cond-mat/0312370.

Charting the Atomic C Interaction with Transition Metal Surfaces

F. Illas, F. Viñes, A. Bruix, 2022, ACS catalysis.

Ab initio calculations of 29Si solid state NMR chemical shifts of silane and silanol groups in silica

F. Illas, G. Pacchioni, J. Casanovas, 2000 .

29Si solid state NMR of hydroxyl groups in silica from first principle calculations

F. Illas, G. Pacchioni, J. Casanovas, 1999 .

Inexpensive determinations of valence virtual MOs for CI calculations

F. Illas, M. Merchán, M. Pélissier, 1986 .

ON THE N-REPRESENTABILITY AND UNIVERSALITY OF F[ρ] IN THE HOHENBERG-KOHN-SHAM VERSION OF DENSITY FUNCTIONAL THEORY

F. Illas, E. V. Ludeña, A. Ramírez‐Solís, 2008 .

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

F. Illas, G. Pacchioni, 1998 .

Studies of the CuO bond in cupric oxide by X-ray photoelectron spectroscopy and ab initio electronic structure models

F. Illas, G. Pacchioni, F. Parmigiani, 1992 .

Persistence of magic cluster stability in ultra-thin semiconductor nanorods.

F. Illas, S. Bromley, J. Limtrakul, 2010, Nanoscale.

The nature of the bonding of atomic Al to Si(111): is there a specific site-bond relationship?

F. Illas, J. Casanovas, J. Ricart, 1992 .

Evidence for the formation of different energetically similar atomic structures in Ag(111)-(square root[7] x square root[7])-R19.1 degrees-CH3S.

F. Illas, R. Salvarezza, P. Carro, 2006, Physical review letters.

XPS binding energy shifts as a function of bond distances: a case study of CO

F. Illas, P. Bagus, C. Sousa, 2022, Journal of physics. Condensed matter : an Institute of Physics journal.

MXenes atomic layer stacking phase transitions and their chemical activity consequences

F. Illas, F. Viñes, J. Gomes, 2020, Physical Review Materials.

Methoxy radical reaction to formaldehyde on clean and hydroxy radical-covered copper (111) surfaces: a density functional theory study

F. Illas, J. Gomes, J. Gomes, 1999 .

THEORETICAL DESCRIPTION OF THE METAL-OXIDE INTERFACE BY FIRST PRINCIPLES METHODS

F. Illas, N. López, 2005 .

The structural relaxation of the α-Al2O3(0001) – an investigation of potential errors

B. G. Searle, F. Illas, J. Gomes, 2001 .

When the reporter induces the effect: unusual IR spectra of CO on Au1/MgO(001)/Mo(001).

J. Carrasco, L. Giordano, T. Risse, 2006, Angewandte Chemie.

Adsorption, Oxidation State, and Diffusion of Pt Atoms on the CeO2(111) Surface

Konstantin M. Neyman, F. Illas, A. Bruix, 2010 .

Stability and quenching of plasmon resonance absorption in magnetic gold nanoparticles

V. Mujica, F. Illas, P. Tarakeshwar, 2011 .

Role of C and P Sites on the Chemical Activity of Metal Carbides and Phosphides: From Clusters to Single-Crystal Surfaces

Ping Liu, F. Illas, F. Viñes, 2010 .

Chemical bonding and electronic and magnetic structure in LaOFeAs.

F. Illas, I. P. R. Moreira, J. Wojdel, 2009, Journal of the American Chemical Society.

Why copper is intrinsically more selective than silver in alkene epoxidation: ethylene oxidation on Cu(111) versus Ag(111).

R. M. Lambert, F. Illas, N. López, 2005, Journal of the American Chemical Society.

Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides

L. Ghiringhelli, S. Levchenko, F. Illas, 2019, Nature communications.

Structure and electronic properties of Cu nanoclusters supported on Mo2C(001) and MoC(001) surfaces.

F. Illas, F. Viñes, J. Rodríguez, 2015, The Journal of chemical physics.

Ferromagnetic Copper(II) Complex Containing Ferrocenecarboxylato Bridging Ligands

F. Illas, E. Molins, C. López, 2000 .

Electronic and geometrical structures of Pt3 and Pt4. An ab initio one-electron proposal

F. Illas, J. Rubio, J. Barthelat, 1994 .

Three lanthanum MOF polymorphs: insights into kinetically and thermodynamically controlled phases.

F. Illas, D. Proserpio, E. Gutiérrez‐Puebla, 2009, Inorganic chemistry.

Cu atoms and clusters on regular and defect sites of the SiO2 surface. Electronic structure and properties from first principle calculations

F. Illas, G. Pacchioni, N. López, 1999 .

Hybrid quantum-mechanical and molecular mechanics study of Cu atoms deposition on SiO2 surface defects

F. Illas, G. Pacchioni, N. López, 1998 .

Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches

V. Barone, F. Illas, I. P. R. Moreira, 2000 .

Theoretical study of the interaction of alkali-metal atoms with CO2

N. Russo, F. Illas, F. Mele, 1998 .

Adsorption of CO at Palladium Monolayers Deposited on Pt(111) Electrodes. Combined Spectroelectrochemical and Theoretical Study

F. Illas, J. Feliu, J. Ricart, 2001 .

Boosting the activity of transition metal carbides towards methane activation by nanostructuring.

F. Illas, F. Viñes, J. Rodríguez, 2020, Physical chemistry chemical physics : PCCP.

Approaching Nanoscale Oxides: Models and Theoretical Methods

Konstantin M. Neyman, F. Illas, S. Bromley, 2009 .

Stability of binary SAMs formed by omega-acid and alcohol functionalized thiol mixtures.

F. Illas, C. Pradier, V. Humblot, 2009, Langmuir : the ACS journal of surfaces and colloids.

Electric field effects on the vibrational frequency and bonding mechanism of CO on Pt(111)

F. Illas, J. Ricart, A. Clotet, 1998 .

Formation of Superoxide Anions on Ceria Nanoparticles by Interaction of Molecular Oxygen with Ce3+ Sites

Konstantin M. Neyman, F. Illas, G. Pacchioni, 2011 .

Relative Stabilities of Low Index and Stepped CeO2 Surfaces from Hybrid and GGA + U Implementations of Density Functional Theory

F. Illas, M. Causà, R. Ferullo, 2011 .

Electronic Effects in the Activation of Supported Metal Clusters: Density Functional Theory Study of H2 Dissociation on Cu/SiO2

F. Illas, G. Pacchioni, N. López, 1999 .

Local character of magnetic coupling in ionic solids

F. Illas, J. Malrieu, I. P. R. Moreira, 1999 .

Evidence for spontaneous CO2 activation on cobalt surfaces

F. Illas, Silvia González, V. A. L. P. O'Shea, 2008 .

The interaction of CO2 with sodium-promoted W(011).

F. Illas, F. Viñes, A. Borodin, 2005, Physical chemistry chemical physics : PCCP.

Quantum chemical approach to the chemisorption on mercury

F. Sanz, F. Illas, J. Virgili, 1982 .

Detailed ab-initio analysis of the magnetic coupling in CuF2

F. Illas, I. P. R. Moreira, R. Dovesi, 2000 .

Adsorption properties and vibrational spectra of propyne adsorbed on Rh(111). Comparison with other (111) metal surfaces.

F. Illas, J. Ricart, A. Clotet, 2007, Physical chemistry chemical physics : PCCP.

Theoretical study of nickel porphyrinate derivatives related to catalyst dopant in the oil industry

F. Illas, R. Salcedo, F. Alvarez-Ramírez, 2005 .

Non-empirical cluster-model study of the relaxation of (111) surfaces of C, Si, Ge

V. Barone, N. Russo, M. Toscano, 1990 .

A theoretical study of the nitrogen-graphite system

V. Barone, N. Russo, F. Illas, 1986 .

Quantum-mechanical study of the chemisorption of atomic and molecular oxygen on graphite clusters

V. Barone, N. Russo, F. Illas, 1986 .

Convergence of a multireference second-order mbpt method (CIPSI) using a zero-order wavefunction derived from an MS SCF calculation

F. Illas, J. Novoa, J. Rubio, 1986 .

MXenes à la Carte: Tailoring the Epitaxial Growth Alternating Nitrogen and Transition Metal Layers

F. Illas, F. Viñes, J. Gomes, 2022, ACS nano.

MAGNETIC COUPLING IN IONIC SOLIDS STUDIED BY DENSITY FUNCTIONAL THEORY

F. Illas, R. L. Martin, 1998 .

The cluster model configuration interaction approach to the study of chemisorption on metal and semiconductor surfaces

F. Illas, J. Ricart, J. Rubio, 1993 .

A numerical test on the size consistency of some multireference configuration interaction approaches

F. Illas, J. Malrieu, J. Rubio, 1992 .

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

F. Illas, J. Ricart, J. Rubio, 1991 .

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

F. Illas, P. Bagus, Miguel A González, 1991 .

Ab initio study of the ground and low‐lying states of FeH

F. Illas, M. Sodupe, J. M. Lluch, 1990 .

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

F. Illas, M. Sodupe, J. M. Lluch, 1989 .

Molecular structure and vibrational frequencies of AlxOy (x=1,2; y⩽3) derived from ab initio calculations☆

F. Illas, J. Ricart, A. Clotet, 1988 .

Ab initio study of the superoxides of Group 13 metals

F. Illas, P. Cabot, J. Ricart, 1986 .

On the dissociation of molecular hydrogen by Au supported on transition metal carbides: choice of the most active support.

F. Illas, J. Rodríguez, E. Flórez, 2011, Physical chemistry chemical physics : PCCP.

Theoretical study of the structure and reactivity descriptors of CunM (MNi, Pd, Pt; n = 1–4) bimetallic nanoparticles supported on MgO(001)

F. Illas, F. Mondragón, E. Flórez, 2012 .

Magneto-structural correlations in binuclear copper(II) compounds bridged by a ferrocenecarboxylato(-1) and an hydroxo- or methoxo-ligands.

F. Illas, E. Molins, C. de Graaf, 2005, Dalton transactions.

Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.

F. Illas, I. P. R. Moreira, S. Youngme, 2013, Physical chemistry chemical physics : PCCP.

New series of triply bridged dinuclear Cu(II) compounds: synthesis, crystal structure, magnetic properties, and theoretical study.

F. Illas, I. P. R. Moreira, S. Youngme, 2011, Inorganic chemistry.

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

F. Illas, D. Truhlar, Rosendo Valero, 2008, The Journal of chemical physics.

Performance of plane‐wave‐based LDA+U and GGA+U approaches to describe magnetic coupling in molecular systems

Francesc Illas, Pablo Rivero, Christoph Loschen, 2009, J. Comput. Chem..

Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory.

F. Illas, D. Truhlar, Rosendo Valero, 2011, Journal of chemical theory and computation.

Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants

Francesc Illas, Ángel J. Pérez-Jiménez, Ibério de Pinho Ribeiro Moreira, 2007, J. Comput. Chem..

Designing the Redox-Driven Switching of Ferro- to Antiferromagnetic Couplings in Organic Diradicals.

F. Illas, P. Oppeneer, V. Staemmler, 2013, Journal of chemical theory and computation.

Descriptors controlling the catalytic activity of metallic surfaces toward water splitting

F. Illas, M. Cordeiro, J. Gomes, 2010 .

Interpretation of Vibrational Spectra in Electrochemical Environments from First-Principle Calculations: Computational Strategies

F. Illas, J. Ricart, A. Clotet, 2000 .

Ab Initio Study of the Magnetic Coupling in Na6Fe2S6

F. Illas, J. Rubio, Àngels Povill, 1997 .

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

F. Illas, I. P. R. Moreira, Ò. Iglesias, 2002, cond-mat/0205654.

MXenes: New Horizons in Catalysis

F. Calle‐Vallejo, F. Illas, Á. Morales‐García, 2020 .

Origin of chemoselective behavior of S-covered Cu(1 1 1) towards catalytic hydrogenation of unsaturated aldehydes

M. Boronat, F. Illas, M. May, 2008 .

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

F. Illas, J. M. Bofill, I. P. R. Moreira, 2004 .

Multiconfigurational Perturbation Theory: An Efficient Tool to Predict Magnetic Coupling Parameters in Biradicals, Molecular Complexes, and Ionic Insulators

Coen de Graaf, Francesc Illas, Carmen Sousa, 2001 .

Foundations of AB Initio Theory and Applications to Chemisorption and Bulk Properties using the Cluster Model Approach

F. Illas, N. López, I. P. R. Moreira, 2000 .

A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics.

Francesc Illas, F. Illas, I. P. R. Moreira, 2006, Physical chemistry chemical physics : PCCP.

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

G. Scuseria, F. Illas, I. P. R. Moreira, 2009 .

Theoretical study of the adsorption of urea related species on Pt(100) electrodes.

N. Rösch, F. Illas, U. Birkenheuer, 2001 .

Understanding W Doping in Wurtzite ZnO

M. Fernández-García, F. Illas, F. Viñes, 2018, The Journal of Physical Chemistry C.

The Triplet-Singlet Gap in the m-Xylylene Radical: A Not So Simple One.

F. Illas, I. P. R. Moreira, S. N. Datta, 2014, Journal of chemical theory and computation.

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

F. Illas, J. Casanovas, 1994 .

Spin Adapted versus Broken Symmetry Approaches in the Description of Magnetic Coupling in Heterodinuclear Complexes.

F. Illas, I. P. R. Moreira, Rosendo Valero, 2015, Journal of chemical theory and computation.

Handling Magnetic Coupling in Trinuclear Cu(II) Complexes.

F. Illas, I. P. R. Moreira, Daniel Reta Mañeru, 2015, Journal of chemical theory and computation.

Mechanism of selective alcohol oxidation to aldehydes on gold catalysts: Influence of surface roughness on reactivity

A. Corma, M. Boronat, F. Illas, 2011 .

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.

A. Corma, M. Boronat, F. Illas, 2010, Physical chemistry chemical physics : PCCP.

Structure and bonding of ethoxy species adsorbed on transition metal surfaces

A. Corma, M. Boronat, F. Illas, 2010 .

Toward the design of ferromagnetic molecular complexes: magnetostructural correlations in ferromagnetic triply bridged dinuclear Cu(II) compounds containing carboxylato and hydroxo bridges.

F. Illas, I. P. R. Moreira, S. Youngme, 2010, Inorganic chemistry.

Ab initio study of the magnetic interactions in the spin-ladder compound SrCu 2 O 3

F. Illas, I. P. R. Moreira, C. Graaf, 1999 .

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

F. Illas, G. Pacchioni, N. López, 2001 .

Desulfurization of thiophene on Au/TiC(001): Au-C interactions and charge polarization.

Ping Liu, F. Illas, F. Viñes, 2009, Journal of the American Chemical Society.

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

F. Illas, J. Rubio, J. Barthelat, 1996 .

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

J. Carrasco, L. Giordano, F. Illas, 2006, The Journal of chemical physics.

Ab initio cluster model approach to the chemisorption on mercury: Halogens and halides

F. Illas, J. Rubio, M. Blanco, 1989 .

Vibrational frequencies of halogens adsorbed on Ag (100) based on ab initio cluster model calculations

F. Illas, J. Garrido, J. Ricart, 1986 .

A new type of strong metal-support interaction and the production of H2 through the transformation of water on Pt/CeO2(111) and Pt/CeO(x)/TiO2(110) catalysts.

Ping Liu, F. Illas, J. Hrbek, 2012, Journal of the American Chemical Society.

Effects of deposited Pt particles on the reducibility of CeO2(111).

Konstantin M. Neyman, F. Illas, A. Bruix, 2011, Physical chemistry chemical physics : PCCP.

Dramatic reduction of the oxygen vacancy formation energy in ceria particles: a possible key to their remarkable reactivity at the nanoscale

Konstantin M. Neyman, F. Illas, S. Bromley, 2010 .

Molecular structure of copper(I) hydroxide and copper hydroxide(1-) (Cu(OH)2-). An ab initio study

F. Illas, J. Virgili, F. Centellas, 1984 .

Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals.

F. Illas, F. Viñes, J. Limtrakul, 2013, Journal of chemical theory and computation.

Bandgap engineering through nanoporosity.

F. Illas, S. Bromley, S. Tosoni, 2014, Nanoscale.

Discovery of the K4 Structure Formed by a Triangular π Radical Anion.

K. Awaga, F. Illas, V. Robert, 2015, Journal of the American Chemical Society.

Development of realistic models for Double Metal Cyanide catalyst active sites

F. Illas, S. Bromley, J. Wojdel, 2007, Journal of molecular modeling.

A new analysis of image charge theory

F. Illas, P. Bagus, M. García-Hernández, 1998 .

Prospective role of multicenter bonding for efficient and selective hydrogen transport.

D. Stradi, F. Illas, S. Bromley, 2010, Physical review letters.

All electron versus pseudopotentials in ab initio chemisorption cluster model calculations

F. Illas, P. Bagus, 1991 .

Ab Initio Modeling of the Metal−Support Interface: The Interaction of Ni, Pd, and Pt on MgO(100)

Núria López, Francesc Illas, F. Illas, 1998 .

ELEMENTARY STEPS OF CATALYTIC PROCESSES ON METALLIC AND BIMETALLIC SURFACES

Francesc Illas, Carmen Sousa, Anna Clotet, 2001 .

Abinitio self‐consistent field and configuration interaction study of Cu5O and Ag5O as models for oxygen chemisorption on Cu(100) and Ag(100)

F. Illas, J. Ricart, J. Rubio, 1989 .

Theoretical evidence for the existence of excitons in MgO

F. Illas, P. Bagus, J. Ricart, 1995 .

Character of the electronic ground state and of charge‐transfer excited states in ionic solids: An ab initio cluster model approach

F. Illas, J. Casanovas, C. Sousa, 1994 .

Excited states of MgO: A cluster model study

F. Illas, P. Bagus, C. Sousa, 1994 .

Madelung fields from optimized point charges for ab initio cluster model calculations on ionic systems

Jordi Casanovas, Francesc Illas, J. Rubio, 1993, J. Comput. Chem..

Ab initio study of the optical transitions on low-coordinated sites of an intermediate F center: The Fs+(OH)− center on MgO(100) surface

F. Illas, C. Minot, C. Sousa, 2007 .

Electronic Structure and Chemisorption Properties of Supported Metal Clusters: Model Calculations

F. Illas, G. Pacchioni, 2003 .

Understanding Ceria Nanoparticles from First-Principles Calculations

Konstantin M. Neyman, F. Illas, S. Bromley, 2007 .

Ab Initio Cluster Model Calculations on the Chemisorption of CO2 and SO2 Probe Molecules on MgO and CaO (100) Surfaces. A Theoretical Measure of Oxide Basicity

F. Illas, G. Pacchioni, J. Ricart, 1994 .

Theoretical approaches to excited-state-related phenomena in oxide surfaces.

F. Illas, S. Tosoni, C. Sousa, 2013, Chemical reviews.

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

J. Carrasco, A. Shluger, F. Illas, 2006, The Journal of chemical physics.

Putting error bars on the Ab Initio theoretical estimates of the magnetic coupling constants: The parent compounds of superconducting cuprates as a case study

Coen de Graaf, Francesc Illas, David Muñoz, 2004, J. Comput. Chem..

Ab initio theory of magnetic interactions at surfaces

F. Illas, N. López, N. Harrison, 2004 .

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

F. Illas, Á. Pérez‐Jiménez, J. Pérez-Jordá, 2004, The Journal of chemical physics.

The extent of relaxation of the α-Al2O3 (0001) surface and the reliability of empirical potentials

F. Illas, N. López, P. Reinhardt, 2000 .

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

N. Rösch, F. Illas, G. Pacchioni, 1999 .

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

Francesc Illas, Konstantin M. Neyman, J. Carrasco, 2007 .

Theoretical study of bulk and surface oxygen and aluminum vacancies in α − Al 2 O 3

J. Carrasco, F. Illas, J. Gomes, 2004 .

First-principles study of the optical transitions ofFcenters in the bulk and on the (0001) surface ofα−Al2O3

J. Carrasco, F. Illas, N. López, 2005 .

Properties of Single Oxygen Vacancies on a Realistic (TiO2)84 Nanoparticle: A Challenge for Density Functionals

F. Illas, Rosendo Valero, Á. Morales‐García, 2018 .

Nature of Ag Islands and Nanoparticles on the CeO2(111) Surface

F. Illas, P. Luches, S. Valeri, 2012 .

Neutral atoms in ionic lattices: Excited states of KCl:Ag 0

J. A. Aramburu, M. T. Barriuso, F. Illas, 2000 .

Structure and Properties of Zirconia Nanoparticles from Density Functional Theory Calculations

F. Illas, G. Pacchioni, A. R. Puigdollers, 2016 .

Electronic and magnetic structure of bulk cobalt: the alpha, beta, and epsilon-phases from density functional theory calculations.

F. Illas, I. P. R. Moreira, A. Roldan, 2010, The Journal of chemical physics.

Quasi-classical trajectory study of the dynamics of the reaction O(3P)+CS2(X1∑+g)→CS(X1∑+)+SO(X3∑−) using two model potential energy surfaces

F. Illas, A. Aguilar, R. Sayós, 1992 .

Support nanostructure boosts oxygen transfer to catalytically active platinum nanoparticles.

Thorsten Staudt, Tomáš Skála, Francesc Illas, 2011, Nature materials.

A general procedure to evaluate many-body spin operator amplitudes from periodic calculations: application to cuprates

F. Illas, J. Malrieu, I. P. R. Moreira, 2007 .

Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2

F. Illas, I. P. R. Moreira, C. Graaf, 2000 .

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

J. Carrasco, F. Illas, N. López, 2005, The Journal of chemical physics.

Room Temperature Methane Capture and Activation by Ni Clusters Supported on TiC(001): Effects of Metal-Carbide Interactions on the Cleavage of the C-H Bond.

F. Illas, F. Viñes, S. Bromley, 2019, Journal of the American Chemical Society.

Structural, electronic, and magnetic properties of Ni nanoparticles supported on the TiC(001) surface.

F. Illas, J. Rodríguez, R. Sayós, 2020, Physical chemistry chemical physics : PCCP.

Promoter and poisoning effects on NO-catalyzed dissociation on bimetallic RhCu(111) surfaces

F. Illas, Silvia González, C. Sousa, 2006 .

CO2 hydrogenation on Au/TiC, Cu/TiC, and Ni/TiC catalysts: Production of CO, methanol, and methane

Ping Liu, F. Illas, J. Rodríguez, 2013 .

Methane capture at room temperature: adsorption on cubic δ-MoC and orthorhombic β-Mo2C molybdenum carbide (001) surfaces

F. Illas, F. Viñes, José R. S. Politi, 2015 .

A systematic density functional study of molecular oxygen adsorption and dissociation on the (001) surface of group IV-VI transition metal carbides

Ping Liu, F. Illas, F. Viñes, 2007 .

Density Functional Study of the Adsorption of Atomic Oxygen on the (001) Surface of Early Transition-Metal Carbides

Ping Liu, F. Illas, F. Viñes, 2007 .

Electronic Structure of F-Doped Bulk Rutile, Anatase, and Brookite Polymorphs of TiO2

F. Illas, S. Tosoni, D. Hevia, 2012 .

CO2 abatement using two-dimensional MXene carbides

F. Illas, F. Viñes, Á. Morales‐García, 2018 .

Study of the Heterometallic Bond Nature in PdCu(111) Surfaces

M. Fernández-García, F. Illas, N. López, 1998 .

Stable nanoporous alkali halide polymorphs: a first principles bottom-up study

F. Illas, S. Bromley, J. Limtrakul, 2008 .

Understanding the Structural and Electronic Properties of Photoactive Tungsten Oxide Nanoparticles from Density Functional Theory and GW Approaches.

F. Illas, M. Pastore, Á. Morales‐García, 2021, Journal of chemical theory and computation.

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

F. Illas, F. Viñes, J. Rodríguez, 2005, The Journal of chemical physics.

Catalyst size matters: Tuning the molecular mechanism of the water–gas shift reaction on titanium carbide based compounds

Ping Liu, F. Illas, F. Viñes, 2008 .

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

F. Illas, G. Pacchioni, D. Ricci, 2003 .

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

F. Illas, J. Gomes, N. Harrison, 2002 .

Ionic Liquid Chiral Resolution: Methyl 2-Ammonium Chloride Propanoate on Al(854)S Surface

F. Illas, F. Viñes, F. Nazari, 2014 .

Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO2 conversion

Francesc Illas, Francesc Viñes, Ángel Morales‐García, 2021, WIREs Computational Molecular Science.

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

I. Ciofini, C. Adamo, F. Illas, 2004, The Journal of chemical physics.

Adsorption and dissociation of molecular hydrogen on orthorhombic β- Mo2C and cubic δ-MoC (001) surfaces

F. Illas, F. Viñes, J. Rodríguez, 2017 .

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.

Ping Liu, F. Illas, F. Viñes, 2016, Journal of the American Chemical Society.

Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory

F. Illas, R. L. Martin, 1997 .

Electronic structure of HgBa2Ca(n-1)Cu(n)O(2n+2) (n = 1, 2, 3) superconductor parent compounds from periodic hybrid density functional theory.

F. Illas, I. P. R. Moreira, P. Rivero, 2011, The Journal of chemical physics.

Helical Folding-Induced Stabilization of Ferromagnetic Polyradicals Based on Triarylmethyl Radical Derivatives.

F. Illas, I. P. R. Moreira, Daniel Reta Mañeru, 2016, Journal of the American Chemical Society.

Theoretical investigation of stilbene as photochromic spin coupler.

F. Illas, S. N. Datta, S. Hansda, 2013, The journal of physical chemistry. A.

New insights into the structure of the C-terminated beta-Mo2C (001) surface from first-principles calculations

F. Illas, J. Rodríguez, J. Ricart, 2014 .

Effect of the surface model on the theoretical description of the chemisorption of atomic hydrogen on Cu(001)

M. V. Ganduglia-Pirovano, F. Illas, N. Harrison, 2003 .

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

Ping Liu, F. Illas, F. Viñes, 2016 .

The bending machine: CO2 activation and hydrogenation on δ-MoC(001) and β-Mo2C(001) surfaces.

F. Illas, F. Viñes, J. Rodríguez, 2014, Physical chemistry chemical physics : PCCP.

ZrO2 Nanoparticles: a density functional theory study of structure, properties and reactivity

F. Illas, G. Pacchioni, Antonio Ruiz Puigdollers, 2017, Rendiconti Lincei.

On the effectiveness of partial oxidation of propylene by gold: A density functional theory study

F. Illas, J. Ricart, A. Roldan, 2009 .

Low-basicity oxygen atoms: a key in the search for propylene epoxidation catalysts.

R. M. Lambert, F. Illas, N. López, 2007, Angewandte Chemie.

Theoretical Study of the Interaction of Carbon Dioxide with Sc, Ti, Ni, and Cu Atoms

N. Russo, M. Toscano, F. Illas, 2000 .

Density functional cluster model study of bonding and coordination modes of CO2 on Pd(111)

F. Illas, M. Sodupe, F. Mele, 1999 .

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

F. Illas, C. Sousa, C. Graaf, 2000 .

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

F. Illas, J. Rodríguez, J. Ricart, 2001 .

Vacancy patterning and patterning vacancies: controlled self-assembly of fullerenes on metal surfaces.

F. Illas, F. Viñes, A. Kaiser, 2014, Nanoscale.

Artificial Neural Network-Derived Unified Six-Dimensional Potential Energy Surface for Tetra Atomic Isomers of the Biogenic [H, C, N, O] System

F. Illas, F. Nazari, Fatemeh Arab, 2023, Journal of chemical theory and computation.

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

F. Illas, C. Sousa, 2001 .

Importance of Madelung potential in quantum chemical modeling of ionic surfaces

Anna Maria Ferrari, Francesc Illas, Gianfranco Pacchioni, 1997, J. Comput. Chem..

Spin Symmetry Requirements in Density Functional Theory: The Proper Way to Predict Magnetic Coupling Constants in Molecules and Solids

F. Illas, J. M. Bofill, I. P. R. Moreira, 2006 .

Electronic and magnetic structure of LaMnO 3 from hybrid periodic density-functional theory

Francesc Illas, Nicholas M. Harrison, F. Illas, 2004 .

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

J. Carrasco, R. Evarestov, F. Illas, 2006 .

Mechanisms of Defect Generation and Clustering in CH3S Self-Assembled Monolayers on Au(111).

F. Illas, R. Salvarezza, P. Carro, 2012, The journal of physical chemistry letters.

Supported Molybdenum Carbide Nanoparticles as an Excellent Catalyst for CO2 Hydrogenation

F. Illas, F. Viñes, J. Rodríguez, 2021, ACS Catalysis.

Diversity of Adsorbed Hydrogen on the TiC(001) Surface at High Coverages

F. Illas, F. Viñes, S. Bromley, 2018, The Journal of Physical Chemistry C.

Fundamentals of Methanol Synthesis on Metal Carbide Based Catalysts: Activation of CO2 and H2

F. Illas, F. Viñes, J. Rodríguez, 2015, Topics in Catalysis.

Novel Au–TiC catalysts for CO oxidation and desulfurization processes

Ping Liu, F. Illas, F. Viñes, 2011 .

Interaction of SO2 with Cu/TiC(0 0 1) and Au/TiC(0 0 1): Toward a new family of DeSOx catalysts

F. Illas, J. Rodríguez, T. Jirsák, 2011 .

Role of Au-C interactions on the catalytic activity of au nanoparticles supported on TiC(001) toward molecular oxygen dissociation.

F. Illas, J. Rodríguez, T. Jirsák, 2010, Journal of the American Chemical Society.

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

F. Illas, F. Viñes, J. Gomes, 2005 .

Mo single atoms in the Cu(111) surface as improved catalytic active centers for deoxygenation reactions

F. Illas, F. Viñes, P. McBreen, 2021, Catalysis Science & Technology.

Comparative theoretical study of the structure and bonding of propyne on the Pt(1 1 1) and Pd(1 1 1) surfaces

Francesc Illas, Anna Clotet, F. Illas, 2005 .

Ab initio cluster model approach to the chemisorption of NH3 on Pt(111)

F. Illas, N. López, I. P. R. Moreira, 1999 .

Mechanisms responsible for chemical shifts of core-level binding energies and their relationship to chemical bonding

Fulvio Parmigiani, Francesc Illas, Gianfranco Pacchioni, 1999 .

Theoretical study of the chemisorption of CO on bimetallic RhCu surfaces and nanoparticles

F. Illas, Silvia González, C. Sousa, 2003 .

Chemisorption of atomic hydrogen on rhodium : an ab initio cluster-model approach

F. Illas, J. Paniagua, 1990 .

Dissociation of SO2 on Au/TiC(001): effects of Au-C interactions and charge polarization.

Ping Liu, F. Illas, F. Viñes, 2008, Angewandte Chemie.

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

F. Illas, F. Viñes, K. Nakamura, 2007, The Journal of chemical physics.

Activation of noble metals on metal-carbide surfaces: novel catalysts for CO oxidation, desulfurization and hydrogenation reactions.

F. Illas, J. Rodríguez, 2012, Physical chemistry chemical physics : PCCP.

Double-well potential energy surface in the interaction between h-BN and Ni(111).

F. Illas, F. Viñes, Jorge Ontaneda, 2019, Physical chemistry chemical physics : PCCP.

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

M. Fernández-García, F. Illas, J. Ricart, 1996 .

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

F. Illas, D. Truhlar, J. Gomes, 2010, The Journal of chemical physics.

Bonding of NO to NiO(100) and NixMg1−xO(100) surfaces: A challenge for theory

F. Illas, G. Pacchioni, T. Bredow, 2002 .

Assigning XPS features in B,N-doped graphene: input from ab initio quantum chemical calculations.

F. Illas, Ramon Costa, Á. Morales‐García, 2021, Physical chemistry chemical physics : PCCP.

Role of step sites on water dissociation on stoichiometric ceria surfaces

F. Illas, Silvia A. Fuente, M. Branda, 2012, Theoretical Chemistry Accounts.

Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper

F. Illas, M. Cordeiro, J. Gomes, 2009 .

Effect of the exchange-correlation potential and of surface relaxation on the description of the H(2)O dissociation on Cu(111).

F. Illas, J. Gomes, José L. C. Fajín, 2009, The Journal of chemical physics.

Correcting Flaws in the Assignment of Nitrogen Chemical Environments in N-Doped Graphene

F. Illas, F. Viñes, I. J. Villar-García, 2019, The Journal of Physical Chemistry C.

A Semiempirical Method to Detect and Correct DFT-Based Gas-Phase Errors and Its Application in Electrocatalysis

F. Calle‐Vallejo, F. Illas, M. Koper, 2020, ACS Catalysis.

Interaction of First Row Transition Metals with M2C (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) MXenes: A Quest for Single-Atom Catalysts

F. Illas, Á. Morales‐García, H. Oschinski, 2021 .

Neutral Organic Radical Formation by Chemisorption on Metal Surfaces.

C. Rovira, J. Veciana, F. Illas, 2020, The journal of physical chemistry letters.

Jacob's Ladder as Sketched by Escher: Assessing the Performance of Broadly Used Density Functionals on Transition Metal Surface Properties.

F. Illas, F. Viñes, Judit Ruvireta, 2018, Journal of chemical theory and computation.

Transition metal adatoms on graphene: A systematic density functional study

F. Illas, F. Viñes, Montserrat Manadé, 2015 .

Modeling realistic titania nanoparticles

Kyoung Chul Ko, F. Illas, J. Lee, 2018 .

A DF-vdW study of the CH4 adsorption on different Ni surfaces

F. Illas, Silvia González, F. Viñes, 2014 .

Antimicrobial removal on piglets promotes health and higher bacterial diversity in the nasal microbiota

F. Illas, F. Correa-Fiz, V. Aragon, 2019, Scientific Reports.

Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity

F. Illas, F. Viñes, Á. Morales‐García, 2020, Nanomaterials.

Approaching nanoscale oxides: models and theoretical methods.

Konstantin M. Neyman, F. Illas, S. Bromley, 2009, Chemical Society reviews.

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

F. Illas, F. Parmigiani, P. Bagus, 1991 .

Investigating the character of excited states in TiO2 nanoparticles from topological descriptors: implications for photocatalysis.

F. Illas, Rosendo Valero, Á. Morales‐García, 2020, Physical chemistry chemical physics : PCCP.

When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1-6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations.

Kyoung Chul Ko, F. Illas, S. Bromley, 2017, Journal of chemical theory and computation.

Effect of Size and Structure on the Ground-State and Excited-State Electronic Structure of TiO2 Nanoparticles.

Kyoung Chul Ko, F. Illas, S. Bromley, 2016, Journal of chemical theory and computation.

Relative Stability of F-Covered TiO2 Anatase (101) and (001) Surfaces from Periodic DFT Calculations and ab Initio Atomistic Thermodynamics

F. Illas, S. Tosoni, Oriol Lamiel-García, 2014 .

Theoretical study of the Fluorine doped anatase surfaces

F. Illas, S. Tosoni, M. San-Miguel, 2013 .

Theoretical Study of Atomic Fluorine Diffusion through Bulk TiO2 Polymorphs

F. Illas, S. Tosoni, D. Hevia, 2013 .

Origin of Optical Excitations in Fluorine-Doped Titania from Response Function Theory: Relevance to Photocatalysis.

F. Illas, S. Tosoni, O. González Díaz, 2012, The journal of physical chemistry letters.

Atomic and electronic structure of cerium oxide stepped model surfaces

Konstantin M. Neyman, F. Illas, M. Branda, 2008 .

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

F. Illas, I. P. R. Moreira, P. Rivero, 2010 .

Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals.

F. Illas, D. Truhlar, F. Viñes, 2014, Journal of chemical theory and computation.

On the evaluation of selected eigenpairs of large matrices based on function optimization algorithms

F. Illas, J. M. Bofill, JOSEP MARIA BOFILL, 2003 .

Can corundum be described as an ionic oxide

F. Illas, G. Pacchioni, C. Sousa, 1993 .

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

F. Illas, J. Ricart, J. Rubio, 1986 .

Differential correlation effects in chemisorption cluster model calculations: an FCI study

F. Illas, J. Casanovas, J. Rubio, 1991 .

Large-scale matrix diagonalization methods by direct optimization of Taylor expansion of Rayleigh–Ritz quotient up to third order

F. Illas, J. M. Bofill, I. P. R. Moreira, 2000 .

Treating large intermediate spaces in the CIPSI method through a direct selected CI algorithm

Francesc Illas, F. Illas, J. Rubio, 1992 .

Calix[n]arene-based polyradicals: enhancing ferromagnetism by avoiding edge effects.

F. Illas, I. P. R. Moreira, D. Reta, 2017, Physical chemistry chemical physics : PCCP.

Magnetic Coupling Constants in Three Electrons Three Centers Problems from Effective Hamiltonian Theory and Validation of Broken Symmetry-Based Approaches.

F. Illas, I. P. R. Moreira, D. Reta, 2016, Journal of chemical theory and computation.

Effect of electron correlation in the decomposition of core level binding energy shifts into initial and final state contributions.

F. Illas, C. Sousa, Marc Figueras, 2019, Physical chemistry chemical physics : PCCP.

Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom‐centered orbitals

Francesc Illas, Francesc Viñes, F. Illas, 2017, J. Comput. Chem..

First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors.

F. Illas, J. Malrieu, I. P. R. Moreira, 2006, Physical review letters.

Electric field effects in heterogeneous catalysis

F. Illas, G. Pacchioni, Julian R. Lomas, 1997 .

On the bonding mechanism of CO to Pt(111) and its effect on the vibrational frequency of chemisorbed CO

Francesc Illas, Antonio M. Márquez, F. Illas, 1997 .

Limitations of the equivalent core model for understanding core-level spectroscopies.

F. Illas, P. Bagus, C. Sousa, 2020, Physical chemistry chemical physics : PCCP.

Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case.

F. Illas, Noèlia Pueyo Bellafont, P. Bagus, 2017, The Journal of chemical physics.

Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO.

F. Illas, P. Bagus, C. Sousa, 2016, The Journal of chemical physics.

On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic Metallic Surfaces.

F. Illas, J. Gomes, José L. C. Fajín, 2012, Journal of chemical theory and computation.

Requirements for the generalization of the ab initio two-state model for external electric field induced electron transfer at electrodes

F. Illas, A. Migani, 2007 .

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

F. Illas, J. Ricart, J. Rubio, 1988 .

Electronic and structural properties of Lin@Be2B8 (n = 1–14) and Lin@Be2B36 (n = 1–21) nanoflakes shed light on possible anode materials for Li‐based batteries

Francesc Illas, Fariba Nazari, Moein Goodarzi, 2018, J. Comput. Chem..

Active sites of Pt surfaces from ab initio cluster model molecular electrostatic potential maps

F. Illas, J. Rubio, S. Zurita, 1996 .

Density functional studies of model cerium oxide nanoparticles.

Konstantin M. Neyman, F. Illas, S. Bromley, 2008, Physical chemistry chemical physics : PCCP.

Facile Heterogeneously Catalyzed Nitrogen Fixation by MXenes

F. Illas, F. Viñes, J. Gomes, 2020 .

Toward a Rigorous Theoretical Description of Photocatalysis Using Realistic Models

F. Illas, F. Viñes, Á. Morales‐García, 2023, The journal of physical chemistry letters.

Effect of the Exchange-Correlation Potential on the Transferability of Brønsted-Evans-Polanyi Relationships in Heterogeneous Catalysis.

F. Illas, F. Viñes, J. Gomes, 2016, Journal of chemical theory and computation.

Mixed pseudo-potential approach to the on-top chemisorption of atomic hydrogen on the (100) silver surface

F. Illas, J. Ricart, J. Rubio, 1987 .

An ab initio study of the interaction of atomic hydrogen with cluster models simulating the (100) and (110) silver surfaces

F. Illas, J. Garrido, J. Ricart, 1985 .

Cu as a one-electron atom: Molecular structure and dissociation energy of CuOH

F. Illas, J. Rubio, J. Barthelat, 1985 .

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

Konstantin M. Neyman, F. Illas, S. Bromley, 2009, The Journal of chemical physics.

MXenes as promising catalysts for water dissociation

F. Illas, F. Viñes, J. Gomes, 2020 .

Comparing the catalytic activity of the water gas shift reaction on Cu(3 2 1) and Cu(1 1 1) surfaces: Step sites do not always enhance the overall reactivity

Pablo Gamallo, Francesc Illas, F. Illas, 2016 .

Theoretical study of dehydrogenation and isomerisation reactions of propylene on Pt(111)

F. Illas, C. Minot, J. Ricart, 2006 .

Theoretical study of the structure of propene adsorbed on Pt(111)

F. Illas, C. Minot, J. Ricart, 2002 .

Structural and Spectroelectrochemical Study of Carbonate and Bicarbonate Adsorbed on Pt(111) and Pd/Pt(111) Electrodes

F. Illas, J. Feliu, J. Ricart, 2004 .

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

J. Carrasco, H. Freund, F. Illas, 2006, The Journal of chemical physics.

Understanding the nature and location of hydroxyl groups on hydrated titania nanoparticles.

F. Illas, S. Bromley, L. Mino, 2021, Nanoscale.

Carbon Capture and Usage by MXenes

F. Illas, F. Viñes, J. Gomes, 2021, ACS Catalysis.

A systematic study of the structure and bonding of halogens on low-index transition metal surfaces.

F. Illas, A. Migani, 2006, The journal of physical chemistry. B.

QUANTUM-CHEMICAL STUDY OF ELECTROCHEMICAL PROMOTION IN CATALYSIS

F. Illas, G. Pacchioni, C. Vayenas, 1996 .

Features and Catalytic Properties of RhCu: A Review

F. Illas, Silvia González, C. Sousa, 2010 .

THEORETICAL STUDY OF BONDING OF CARBON TRIOXIDE AND CARBONATE ON PT(111) :RELEVANCE TO THE INTERPRETATION OF IN SITU VIBRATIONAL SPECTROSCOPY

F. Illas, J. Ricart, A. Markovits, 1999 .

On the Promoting Role of Ag in Selective Hydrogenation Reactions over Pd−Ag Bimetallic Catalysts: A Theoretical Study

Konstantin M. Neyman, H. Freund, F. Illas, 2007 .

The ionicity of halogens chemisorbed on mercury revisited

F. Illas, J. Casanovas, J. Ricart, 1993 .

Prediction of half-metallic conductivity in Prussian Blue derivatives

F. Illas, S. Bromley, I. P. R. Moreira, 2009 .

Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis.

Francesc Illas, Francesc Viñes, F. Illas, 2014, Chemical Society reviews.

Chemisorption of atomic chlorine on metal surfaces and the interpretation of the induced work function changes

F. Illas, A. Migani, C. Sousa, 2005 .

Ab initio theoretical comparative study of magnetic coupling in KNiF 3 sand K 2 NiF 4 s

F. Illas, I. P. R. Moreira, 1997 .

Brønsted–Evans–Polanyi Relationship for Transition Metal Carbide and Transition Metal Oxide Surfaces

A. Vojvodić, F. Abild‐Pedersen, F. Illas, 2013 .

General concepts, assumptions, drawbacks, and misuses in kinetic Monte Carlo and microkinetic modeling simulations applied to computational heterogeneous catalysis

F. Illas, R. Sayós, Hector Prats, 2018 .

Theoretical Simulation of Temperature Programmed Desorption of Molecular Oxygen on Isolated Au Nanoparticles from Density Functional Calculations and Microkinetics Models

F. Illas, J. Ricart, A. Roldan, 2010 .

Challenges of modeling nanostructured materials for photocatalytic water splitting.

Michele Pavone, F. Illas, F. Libisch, 2022, Chemical Society reviews.

Size and Stoichiometry Effects on the Reactivity of MoCy Nanoparticles toward Ethylene

F. Illas, F. Viñes, J. Rodríguez, 2021 .

Adding pieces to the CO/Pt(111) puzzle: the role of dispersion

F. Illas, F. Viñes, J. Limtrakul, 2017 .

Charge polarization at a Au-TiC interface and the generation of highly active and selective catalysts for the low-temperature water-gas shift reaction.

Ping Liu, F. Illas, F. Viñes, 2014, Angewandte Chemie.

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

F. Illas, J. Gomes, A. Márquez, 2002 .

Reactivity of Transition Metals (Pd, Pt, Cu, Ag, Au) toward Molecular Hydrogen Dissociation: Extended Surfaces versus Particles Supported on TiC(001) or Small Is Not Always Better and Large Is Not Always Bad

Francesc Illas, Elizabeth Florez, Tatiana Gomez, 2011 .

Azomethane Decomposition Catalyzed by Pt(111): An Example of Anti-Brönsted−Evans−Polanyi Behavior

F. Illas, J. M. Bofill, J. Gomes, 2008 .

Neutral versus ionic interactions in ab initio chemisorption cluster model calculations: halogens on mercury

F. Illas, J. Ricart, J. Rubio, 1989 .

Theoretical Study of NO Dissociation on Stepped Rh(221) and RhCu(221) Surfaces

P. Sautet, D. Loffreda, F. Illas, 2007 .

Adsorption of CO on the rutile TiO2(110) surface: a dispersion-corrected density functional theory study.

F. Illas, J. Gomes, J. P. Prates Ramalho, 2017, Physical chemistry chemical physics : PCCP.

CO2 interaction with violarite (FeNi2S4) surfaces: a dispersion-corrected DFT study.

F. Illas, U. Terranova, N. D. de Leeuw, 2018, Physical chemistry chemical physics : PCCP.

Exploring the molecular mechanisms of reactions at surfaces

F. Illas, Silvia González, J. Gomes, 2007 .

Comprehensive analysis of the influence of dispersion on group-14 rutile-type solids

F. Illas, Á. Morales‐García, 2020, Physical Review Materials.

On the hydrogen adsorption and dissociation on Cu surfaces and nanorows

F. Illas, F. Viñes, A. Notario-Estévez, 2016 .

Ab initio cluster model approach to the chemisorption of hydrogen on mercury

F. Illas, J. Rubio, M. Blanco, 1988 .

Molecular structure, vibrational frequencies and ionization potential of tin dihalides. An ab initio SCF and CI study

F. Illas, J. Ricart, J. Rubio, 1986 .

Quantum chemical approach to the chemisorption on mercury: Part I. Atomic adsorbates

F. Sanz, F. Illas, J. Virgili, 1982 .

Relating X-ray photoelectron spectroscopy data to chemical bonding in MXenes

F. Illas, Á. Morales‐García, M. Keyhanian, 2021, Nanoscale advances.

Towards understanding the role of carbon atoms on transition metal surfaces: Implications for catalysis

F. Illas, F. Viñes, Hector Prats, 2020 .

Subsurface Carbon: A General Feature of Noble Metals

F. Illas, F. Viñes, G. Vayssilov, 2019, Angewandte Chemie.

Reduction of Hydrogenated ZrO2 Nanoparticles by Water Desorption

F. Illas, G. Pacchioni, Antonio Ruiz Puigdollers, 2017, ACS omega.

First principles analysis of the stability and diffusion of oxygen vacancies in metal oxides.

J. Carrasco, F. Illas, N. López, 2004, Physical review letters.

Effective and Highly Selective CO Generation from CO2 Using a Polycrystalline α-Mo2C Catalyst

F. Illas, F. Viñes, C. Kunkel, 2017 .

The Ground and Excited States of Oxides

F. Illas, G. Pacchioni, P. Bagus, 2002 .

Tuning the Interfacial Energetics in WO3/WO3 and WO3/TiO2 Heterojunctions by Nanostructure Morphological Engineering.

F. Illas, M. Pastore, Á. Morales‐García, 2021, The journal of physical chemistry letters.

Mechanisms of carbon dioxide reduction on strontium titanate perovskites

F. Illas, F. Viñes, U. Terranova, 2020, Journal of Materials Chemistry A.

On the geometric structure of the (0 0 0 1) hematite surface

F. Illas, J. Gomes, F. Alvarez-Ramírez, 2004 .

On the geometric structure of the (0001) hematite surface

F. Illas, J. Gomes, F. Alvarez-Ramírez, 2004 .

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

F. Illas, S. Bromley, I. P. R. Moreira, 2008, The Journal of chemical physics.

Catalytic Reduction of Carbon Dioxide on the (001), (011), and (111) Surfaces of TiC and ZrC: A Computational Study

F. Illas, F. Viñes, C. Catlow, 2022, The journal of physical chemistry. C, Nanomaterials and interfaces.

Identifying the Atomic Layer Stacking of Mo2C MXene by Probe Molecule Adsorption

F. Illas, F. Viñes, Á. Morales‐García, 2021, The journal of physical chemistry. C, Nanomaterials and interfaces.

Morphology effects in photoactive ZnO nanostructures: photooxidative activity of polar surfaces

M. Fernández-García, F. Illas, F. Viñes, 2015 .

Matildite versus schapbachite: First-principles investigation of the origin of photoactivity in AgBiS2

G. Konstantatos, F. Illas, F. Viñes, 2016 .

Insights on alkylidene formation on Mo2C: A potential overlap between direct deoxygenation and olefin metathesis

F. Illas, F. Viñes, P. McBreen, 2020 .

Gas‐Phase Errors Affect DFT‐Based Electrocatalysis Models of Oxygen Reduction to Hydrogen Peroxide

F. Calle‐Vallejo, F. Illas, M. Lanza, 2022, ChemElectroChem.

CO adsorption on monometallic Pd, Rh, Cu and bimetallic PdCu and RhCu monolayers supported on Ru(0001)

F. Illas, Silvia González, 2005 .

Theoretical study of the stoichiometric and reduced Ce-Doped TiO2 anatase (001) surfaces

F. Illas, A. Bruix, J. Sambrano, 2015 .

Nature of SrTiO3/TiO2 (anatase) heterostructure from hybrid density functional theory calculations.

G. D. Di Liberto, F. Illas, G. Pacchioni, 2020, The Journal of chemical physics.

ZnO powders as multi-facet single crystals.

F. Illas, F. Viñes, S. Stankic, 2017, Physical chemistry chemical physics : PCCP.

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

G. Scuseria, F. Illas, I. P. R. Moreira, 2008, The Journal of chemical physics.

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.

F. Illas, Noèlia Pueyo Bellafont, P. Bagus, 2015, The Journal of chemical physics.

Unexpected role of Madelung potential in monoplanar high-Tc cuprate superconductors

F. Illas, I. P. R. Moreira, C. Graaf, 2003 .

Apparent scarcity of low-density polymorphs of inorganic solids.

F. Illas, M. Zwijnenburg, S. Bromley, 2010, Physical review letters.

Theoretical assessment of graphene-metal contacts.

F. Illas, F. Viñes, J. Limtrakul, 2013, The Journal of chemical physics.

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

F. Illas, S. Bromley, J. Limtrakul, 2011 .

Magic Numbers in a One-Dimensional Nanosystem: ZnS Single-Walled Nanotubes

F. Illas, S. Bromley, J. Limtrakul, 2013 .

Validation of Koopmans' theorem for density functional theory binding energies.

Noèlia Pueyo Bellafont, F. Illas, P. Bagus, 2015, Physical chemistry chemical physics : PCCP.

Periodic MINDO/3 study of the unreconstructed (111) surface of diamond and of hydrogen chemisorption thereon

F. Illas, R. Dovesi, C. Pisani, 1984 .

Electronic Properties of Realistic Anatase TiO2 Nanoparticles from G0W0 Calculations on a Gaussian and Plane Waves Based Scheme.

F. Illas, Rosendo Valero, Á. Morales‐García, 2019, Journal of chemical theory and computation.

An Empirical, yet Practical Way To Predict the Band Gap in Solids by Using Density Functional Band Structure Calculations

F. Illas, Rosendo Valero, Á. Morales‐García, 2017 .

The treatment of the spin coupling in the bonding of NO to the Ni-doped MgO (100) surface

F. Illas, G. Pacchioni, T. Bredow, 2003 .

When Langmuir is too simple: H2 dissociation on Pd(111) at high coverage.

F. Illas, N. López, M. Salmeron, 2004, Physical review letters.

Adsorption of H2S on carbonaceous materials of different dimensionality

F. Illas, F. Nazari, Elham Ashori, 2014 .

Influence of NO and (NO)2 adsorption on the properties of Fe-N4 porphyrin-like graphene sheets.

F. Illas, F. Nazari, Elham Ashori, 2017, Physical chemistry chemical physics : PCCP.

Interpretation of the chemisorption bond based in the partitioning energy scheme in the RHF-MINDO/3 method: adatoms on graphite

F. Illas, R. Caballol, J. Rubio, 1986 .

Affordable Estimation of Solvation Contributions to the Adsorption Energies of Oxygenates on Metal Nanoparticles

F. Calle‐Vallejo, P. Sautet, D. Loffreda, 2019, The Journal of Physical Chemistry C.

Modelling organic molecular crystals by hybrid quantum mechanical/molecular mechanical embedding

F. Illas, S. Bromley, J. Torras, 2008 .

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

F. Illas, P. Bagus, J. Ricart, 1990 .

Thickness biased capture of CO2 on carbide MXenes.

F. Illas, F. Viñes, Á. Morales‐García, 2019, Physical chemistry chemical physics : PCCP.

Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides

Francesc Illas, Francesc Viñes, Jin Yong Lee, 2017, J. Comput. Chem..

Reactivity of the free and (5,5)-carbon nanotube-supported AuPt bimetallic clusters towards O2 activation: a theoretical study.

F. Illas, M. Mousavi, F. Nazari, 2015, Physical chemistry chemical physics : PCCP.

Structural and Electronic Properties of Metal/Oxide Nanostructures from First‐Principles: Ru 13 Supported on (TiO 2 ) 84 as a Case Study

F. Illas, Á. Morales‐García, E. Remesal, 2022, Advanced Theory and Simulations.

Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals.

Stefan T. Bromley, Francesc Illas, F. Illas, 2017, Nanoscale.

Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction

F. Illas, P. Belelli, M. Branda, 2014, Journal of Molecular Modeling.

MINDO/3 potential energy surface for hydrogen-graphite system: Active sites and migration

F. Illas, R. Caballol, J. Rubio, 1985 .

MINDO/3 calculations for periodic systems

F. Illas, R. Dovesi, C. Pisani, 1984 .

Dissociative chemisorption of molecular hydrogen on graphite: A mindo /3 study

F. Sanz, F. Illas, J. Virgili, 1983 .

A MINDO/3 approach to the chemisorption of hydrogen on graphite☆

F. Sanz, F. Illas, J. Virgili, 1983 .

Vibrational frequencies of CO adsorbed on silica supported Mo atoms from density functional calculations

F. Illas, G. Pacchioni, N. López, 2001 .

Role of structural symmetry breaking in the structurally induced robust superlubricity of graphene and h-BN homo- and hetero-junctions

F. Illas, F. Nazari, N. Ansari, 2016 .

Assessing the Performance of Cobalt Phthalocyanine Nanoflakes as Molecular Catalysts for Li-Promoted Oxalate Formation in Li–CO2–Oxalate Batteries

F. Illas, Moein Goodarzi, F. Nazari, 2018, The Journal of Physical Chemistry C.

Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples

Francesc Illas, José R. B. Gomes, F. Illas, 2013 .

Single oxygen vacancies of (TiO2)35 as a prototype reduced nanoparticle: implication for photocatalytic activity.

Kyoung Chul Ko, F. Illas, Sunkyu Kim, 2016, Physical chemistry chemical physics : PCCP.

Rigorous characterization of oxygen vacancies in ionic oxides

P. Mori-Sánchez, F. Illas, B. Silvi, 2002 .

Comment on “First-principles determination of the bonding mechanism and adsorption energy for CO/MgO(001)” [Chem. Phys. Lett. 290 (1998) 255]

Konstantin M. Neyman, N. Rösch, F. Illas, 1999 .

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

F. Illas, N. López, C. Minot, 2003 .

Towards size-converged properties of model ceria nanoparticles: Monitoring by adsorbed CO using DFT + U approach

Konstantin M. Neyman, F. Illas, A. Migani, 2008 .

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

F. Illas, A. Clotet, Daniel Curulla, 2000 .

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

F. Illas, N. López, J. Paniagua, 2002 .

Adsorption of Cu, Pd, and Cs Atoms on Regular and Defect Sites of the SiO2Surface

F. Illas, G. Pacchioni, N. López, 1999 .

Optical properties of Cu nanoclusters supported on MgO(100).

F. Illas, G. Pacchioni, C. Sousa, 2004, The Journal of chemical physics.

Exploring CO dissociation on Fe nanoparticles by density functional theory-based methods: Fe13 as a case study

F. Illas, C. Minot, M. Abderrabba, 2014, Theoretical Chemistry Accounts.

Dynamic ion pairs in the adsorption of isolated water molecules on alkaline-earth oxide (001) surfaces.

J. Carrasco, F. Illas, N. López, 2008, Physical review letters.

Adsorption of Xe atoms on the TiO2(1 1 0) surface: A density functional study

F. Illas, J. Gomes, J. Ramalho, 2010 .

Theoretical study of CO2 activation on Pt(111) induced by coadsorbed K atoms

F. Illas, J. Ricart, A. Clotet, 2000 .

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

Konstantin M. Neyman, F. Illas, N. D. de Leeuw, 2009, The Journal of chemical physics.

Performance of the G0W0 Method in Predicting the Electronic Gap of TiO2 Nanoparticles.

F. Illas, Rosendo Valero, Á. Morales‐García, 2017, Journal of chemical theory and computation.

Extracting Features of Active Transition Metal Electrodes for NO Electroreduction with Catalytic Matrices

F. Calle‐Vallejo, F. Illas, E. Romeo, 2023, ACS applied materials & interfaces.

Highly active Au/δ-MoC and Au/β-Mo2C catalysts for the low-temperature water gas shift reaction: effects of the carbide metal/carbon ratio on the catalyst performance

Ping Liu, F. Illas, F. Viñes, 2017 .

The fate of optical excitations in small hydrated ZnS clusters: a theoretical study into the effect of hydration on the excitation and localisation of electrons in Zn4S4 and Zn6S6.

F. Illas, M. Zwijnenburg, S. Bromley, 2011, Physical chemistry chemical physics : PCCP.

Multiscale Study of the Mechanism of Catalytic CO2 Hydrogenation: Role of the Ni(111) Facets

F. Illas, P. Gamallo, R. Sayós, 2020, ACS Catalysis.

Efficient preparation of TiO2 nanoparticle models using interatomic potentials.

F. Illas, S. Bromley, Á. Morales‐García, 2019, The Journal of chemical physics.

Restricted Ensemble-Referenced Kohn-Sham versus Broken Symmetry Approaches in Density Functional Theory: Magnetic Coupling in Cu Binuclear Complexes.

Francesc Illas, Ramon Costa, Michael Filatov, 2007, Journal of chemical theory and computation.

Energetics and structures of the initial stages of nucleation of (SiO(2))(N) species: possible routes to highly symmetrical tetrahedral clusters.

F. Illas, S. Bromley, 2007, Physical chemistry chemical physics : PCCP.

First-Principles Calculations on the Adsorption Behavior of Amino Acids on a Titanium Carbide MXene.

F. Illas, F. Viñes, J. Gomes, 2020, ACS applied bio materials.

The Ti2CO2 MXene as a nucleobase 2D sensor: A first-principles study

F. Illas, F. Viñes, J. Gomes, 2021 .

A systematic density functional study of ordered sulfur overlayers on Cu(1 1 1) and Ag(1 1 1): Influence of the adsorbate coverage

F. Illas, Silvia González, M. May, 2008 .

Origin of the size dependence of Au nanoparticles toward molecular oxygen dissociation

F. Illas, J. Ricart, A. Roldan, 2011 .

Discrepancy between common local aromaticity measures in a series of carbazole derivativesPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.

F. Illas, I. García-Cruz, Jordi Poater, 2004 .

Electronic Structure Properties of Carbazole-like Compounds: Implications for Asphaltene Formation

F. Illas, P. Guadarrama, R. Salcedo, 2003 .

Low-energy nanoscale clusters of (TiC)nn = 6, 12: a structural and energetic comparison with MgO

F. Illas, S. Bromley, Oriol Lamiel-García, 2013, Theoretical Chemistry Accounts.

Proton affinity of S-containing aromatic compounds: Implications for crude oil hydrodesulfurization

F. Illas, J. Martínez-Magadán, I. García-Cruz, 2008 .

A general but still unknown characteristic of active oxygen evolution electrocatalysts

F. Calle‐Vallejo, F. Illas, E. Romeo, 2023, Chemical science.

Long range coupling between defect centres in inorganic nanostructures: valence alternation pairs in nanoscale silica.

F. Illas, M. Zwijnenburg, S. Bromley, 2012, The Journal of chemical physics.

Theoretical study of electronic and tribological properties of h-BNC2/graphene, h-BNC2/h-BN and h-BNC2/h-BNC2 bilayers.

F. Illas, F. Nazari, N. Ansari, 2015, Physical chemistry chemical physics : PCCP.

Limitations of free energy diagrams to predict the catalytic activity: the reverse water gas shift reaction catalyzed by Ni/TiC

F. Illas, R. Sayós, Hector Prats, 2023, Journal of Catalysis.

Elucidating the Structure of Ethanol-Producing Active Sites at Oxide-Derived Cu Electrocatalysts

F. Calle‐Vallejo, F. Illas, F. Viñes, 2020 .

Hydroxyl Identification on ZnO by Infrared Spectroscopies: Theory and Experiments

M. Fernández-García, F. Illas, F. Viñes, 2014 .

Assessing the Activity of Ni Clusters Supported on TiC(001) toward CO2 and H2 Dissociation

F. Illas, J. Rodríguez, R. Sayós, 2021, The Journal of Physical Chemistry C.

Kinetic Monte Carlo simulations of the water gas shift reaction on Cu(1 1 1) from density functional theory based calculations

F. Illas, R. Sayós, Hector Prats, 2016 .

Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activation.

F. Illas, F. Viñes, Á. Morales‐García, 2018, Physical chemistry chemical physics : PCCP.

Towards an understanding of promoter action in heterogeneously catalyzed ethene epoxidation: Why chlorine is the best halogen

Francesc Illas, Richard M. Lambert, R. M. Lambert, 2008 .

Ab Initio Cluster Model Study of the Chemisorption of CO on Low-Index Platinum Surfaces

F. Illas, J. Ricart, Daniel Curulla, 1999 .

Designing water splitting catalysts using rules of thumb: advantages, dangers and alternatives.

F. Calle‐Vallejo, F. Illas, Oriol Piqué, 2020, Physical chemistry chemical physics : PCCP.

Theoretical Modeling of Electronic Excitations of Gas-Phase and Solvated TiO2 Nanoclusters and Nanoparticles of Interest in Photocatalysis.

F. Illas, Rosendo Valero, Á. Morales‐García, 2018, Journal of chemical theory and computation.

Evaluating Adsorbate–Solvent Interactions: Are Dispersion Corrections Necessary?

F. Calle‐Vallejo, F. Illas, E. Romeo, 2023, The journal of physical chemistry. C, Nanomaterials and interfaces.

Ethylene Hydrogenation Molecular Mechanism on MoCy Nanoparticles

F. Illas, F. Viñes, E. Flórez, 2023, The Journal of Physical Chemistry C.

Theoretical study of the mechanism of the hydrogen evolution reaction on the V2C MXene: Thermodynamic and kinetic aspects

F. Illas, F. Viñes, K. Exner, 2023, Journal of Catalysis.

Molecular Mechanism and Microkinetic Analysis of the Reverse Water Gas Shift Reaction Heterogeneously Catalyzed by the Mo2C MXene

F. Illas, F. Viñes, Á. Morales‐García, 2022, ACS Catalysis.

Adsorption and Activation of CO2 on Nitride MXenes: Composition, Temperature, and Pressure effects

F. Illas, F. Viñes, Á. Morales‐García, 2021, Chemphyschem : a European journal of chemical physics and physical chemistry.

Biogas Upgrading by Transition Metal Carbides

F. Illas, F. Viñes, C. Kunkel, 2017 .

The adsorption of methyl nitrite on the Au(111) surface

F. Illas, J. Gomes, 2001 .

The Adsorption of Nitromethane on the Au (111) Surface

F. Illas, J. Gomes, 2001 .

Assessing the usefulness of transition metal carbides for hydrogenation reactions.

F. Illas, F. Viñes, S. Bromley, 2019, Chemical communications.

Relationships between the activity of some H2-receptor agonists of histamine and their ab initio molecular electrostatic potential (MEP) and electron density comparison coefficients

Ferran Sanz, F. J. Luque, Francesc Illas, 1988 .

Conditional Born-Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine.

Á. Rubio, I. Tavernelli, F. Illas, 2015, The journal of physical chemistry letters.

Charge Density Analysis of Triplet and Broken Symmetry States Relevant to Magnetic Coupling in Systems with Localized Spin Moments

F. Illas, I. P. R. Moreira, B. Silvi, 2001 .

First principles simulations of F centers in cubic SrTiO3

J. Carrasco, F. Illas, N. López, 2005 .

F. Illas, N. López, A. Márquez, 1999 .

MINDO/3 study of periodic overlayers on graphite

F. Illas, J. Virgili, J. Ricart, 1984 .

A MINDO/3 approach to the chemisorption on graphite of electrophilic adsorbates

F. Sanz, F. Illas, J. Virgili, 1983 .

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

Konstantin M. Neyman, F. Illas, A. Bruix, 2011, The Journal of chemical physics.

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

F. Illas, I. P. R. Moreira, J. Wojdel, 2009, The Journal of chemical physics.

Effect of Oxygen Termination on the Interaction of First Row Transition Metals with M2C MXenes and the Feasibility of Single-Atom Catalysts

F. Illas, D. Farmanzadeh, Á. Morales‐García, 2022, Journal of Materials Chemistry A.

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

Ping Liu, F. Illas, J. Rodríguez, 2011 .

O-2 activation by Au-5 clusters stabilized on clean and electron-rich MgO stepped surfaces

F. Illas, G. Pacchioni, J. Ricart, 2010 .

Generalized Brønsted–Evans–Polanyi relationships and descriptors for O–H bond cleavage of organic molecules on transition metal surfaces

F. Illas, M. Cordeiro, J. Gomes, 2014 .

Bonding of NH3, CO, and NO to NiO and Ni-doped MgO: a problem for density functional theory

F. Illas, G. Pacchioni, T. Bredow, 2004 .

Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk

Konstantin M. Neyman, F. Illas, F. Viñes, 2008 .

Size dependent structural and polymorphic transitions in ZnO: from nanocluster to bulk.

Stefan T. Bromley, Francesc Illas, Francesc Viñes, 2017, Nanoscale.

Ultralow-density nanocage-based metal-oxide polymorphs.

Francesc Illas, J. Carrasco, F. Illas, 2007, Physical review letters.

A theoretical study of a ZnO graphene analogue: adsorption on Ag(111) and hydrogen transport

D. Stradi, F. Illas, S. Bromley, 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

Structure and stability of acrolein and allyl alcohol networks on Ag(111) from density functional theory based calculations with dispersion corrections

F. Illas, R. Ferullo, M. Branda, 2013 .

Coverage Dependence of the Structure of Acrolein Adsorbed on Ag(111)

F. Illas, R. Ferullo, M. Branda, 2010 .

Fundamental Concepts in Heterogeneous Catalysis. By Jens K. Nørskov, Felix Studt, Frank Abild‐Pedersen and Thomas Bligaard.

F. Illas, 2015 .

Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO2 polymorphs.

Kyoung Chul Ko, F. Illas, J. Lee, 2016, Physical chemistry chemical physics : PCCP.

Density Functional Theory Study of the Interaction of Cu, Ag, and Au Atoms with the Regular CeO2 (111) Surface

F. Illas, M. Branda, J. Sanz, 2010 .

Substrate-mediated single-atom isolation: dispersion of Ni and La on γ-graphyne

F. Illas, F. Viñes, P. Gamallo, 2017, Theoretical Chemistry Accounts.

Desulfurization Reactions on Surfaces of Metal Carbides: Photoemission and Density–Functional Studies

Ping Liu, F. Illas, F. Viñes, 2010 .

Ab initio molecular structure of Xn,H2n, compounds, (X = Si, Ge, Sn; n = 3, 4)

F. Illas, J. Rubio, Jaime Rubio, 1984 .

Critical Hydrogen Coverage Effect on the Hydrogenation of Ethylene Catalyzed by δ-MoC(001): An Ab Initio Thermodynamic and Kinetic Study

F. Illas, F. Viñes, J. Rodríguez, 2020, ACS Catalysis.

The molecular structure of bicyclo[1.1.0]tetraarsane from ab initio calculations using analytical gradients

F. Illas, J. Rubio, R. Pouplana, 1987 .

Core exciton energies of bulk MgO, Al 2 O 3 , and SiO 2 from explicitly correlated ab initio cluster model calculations

F. Illas, C. Sousa, C. Graaf, 2000 .

The bonding mechanism of NO to Cu(111): An ab initio molecular orbital cluster model study

M. Fernández-García, F. Illas, J. Conesa, 1993 .

Theoretical modelling of the Hydrogen evolution reaction on MXenes: A critical review

F. Illas, F. Viñes, Ling-you Meng, 2023, Current Opinion in Electrochemistry.

Machine Learning-Driven Discovery of Key Descriptors for CO2 Activation over Two-Dimensional Transition Metal Carbides and Nitrides

F. Illas, J. Singh, F. Viñes, 2023, ACS applied materials & interfaces.

Effect of Terminations on the Hydrogen Evolution Reaction Mechanism on Ti3C2 MXene

F. Illas, F. Viñes, Likai Yan, 2023, Journal of Materials Chemistry A.

Robustness of surface activity electronic structure-based descriptors of transition metals.

F. Illas, F. Viñes, L. Vega, 2018, Physical chemistry chemical physics : PCCP.

A theoretical study of coverage effects for ethylene epoxidation on Cu(111) under low oxygen pressure

F. Illas, N. López, D. Torres, 2006 .

DFT Study on Ce-Doped Anatase TiO2: Nature of Ce3+ and Ti3+ Centers Triggered by Oxygen Vacancy Formation

F. Illas, A. Bruix, J. Sambrano, 2014 .

Topological analysis of the metal-support interaction: the case of Pd atoms on oxide surfaces

F. Illas, J. Gomes, B. Silvi, 2004 .

Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides

L. Ghiringhelli, S. Levchenko, F. Illas, 2022, Nature Communications.

Thermodynamic and kinetic control on the formation of two novel metal-organic frameworks based on the Er(III) ion and the asymmetric dimethylsuccinate ligand.

F. Illas, E. Gutiérrez‐Puebla, M. Monge, 2010, Inorganic chemistry.

Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes.

F. Illas, I. P. R. Moreira, Ramon Costa, 2018, The journal of physical chemistry. A.

Charge decomposition analysis of the chemisorption bond

G. Frenking, F. Illas, A. Beste, 2000 .

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

F. Illas, I. P. R. Moreira, D. Muñoz, 2005 .

Assessing the importance of Van der Waals interactions on the adsorption of azobenzene on the rutile TiO2(110) surface

F. Illas, J. Ramalho, 2012 .

Ab initio study of magnetic interactions in KCuF 3 and K 2 CuF 4 low-dimensional systems

F. Illas, I. P. R. Moreira, 1999 .

Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles.

F. Illas, M. Cordeiro, J. Gomes, 2012, The Journal of chemical physics.

Importance of broken geometric symmetry of single-atom Pt sites for efficient electrocatalysis

S. Joo, F. Illas, F. Viñes, 2023, Nature communications.

A relationship between electronic structure effective parameters and Tc in monolayered cuprate superconductors

F. Illas, M. García‐Bach, I. P. R. Moreira, 2001 .

How does thickness affect magnetic coupling in Ti-based MXenes.

F. Illas, F. Viñes, I. P. R. Moreira, 2023, Physical chemistry chemical physics : PCCP.

Theoretical Analysis of Magnetic Coupling in the Ti2C Bare MXene

F. Illas, F. Viñes, I. P. R. Moreira, 2023, The journal of physical chemistry. C, Nanomaterials and interfaces.

Exploring the activity of a novel Au/TiC(001) model catalyst towards CO and CO2 hydrogenation

F. Illas, J. Rodríguez, J. Ricart, 2015 .

Theoretical study of the adsorption and dissociation of azobenzene on the rutile TiO2(1 1 0) surface

Francesc Illas, F. Illas, J. P. Prates Ramalho, 2011 .

O(2) adsorption and dissociation on neutral, positively and negatively charged Au(n) (n = 5-79) clusters.

F. Illas, G. Pacchioni, J. Ricart, 2010, Physical chemistry chemical physics : PCCP.

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

F. Illas, F. Viñes, J. Rodríguez, 2009, The Journal of chemical physics.

Influence of the exchange–correlation potential on the description of the molecular mechanism of oxygen dissociation by Au nanoparticles

F. Illas, J. Ricart, A. Roldan, 2009 .

Carbon dissolution and segregation in platinum

F. Illas, F. Viñes, J. Limtrakul, 2017 .

Doublet instability and the molecular structure of AlO2

Francesc Illas, F. Illas, J. Ricart, 1988 .

Surface Activity of Early Transition-Metal Oxycarbides: CO2 Adsorption Case Study

F. Illas, F. Viñes, C. Kunkel, 2019, The Journal of Physical Chemistry C.

Tuning transition metal carbide activity by surface metal alloying: a case study on CO2 capture and activation.

F. Illas, F. Viñes, M. Nolan, 2018, Physical chemistry chemical physics : PCCP.

Oxygen atoms on the (1 1 1) surface of coinage metals: On the chemical state of the adsorbate

Konstantin M. Neyman, F. Illas, D. Torres, 2006 .

The chemistry of chlorine on Ag(111) over the sub-monolayer range: A density functional theory investigation

F. Illas, J. Ricart, A. Roldan, 2008 .

Ab INITIO COMPUTATIONAL MODELS IN MATERIALS SCIENCE: A COMMON PLAYGROUND FOR SURFACE CHEMISTRY AND SOLID-STATE PHYSICS

F. Illas, 2008 .

C1 Chemistry on Metal Carbide Nanoparticles: Boosting the Conversion of CO2 and CH4

F. Illas, F. Viñes, E. Flórez, 2023, The Journal of Physical Chemistry C.

Importance of the gas-phase error correction for O2 when using DFT to model the oxygen reduction and evolution reactions

F. Calle‐Vallejo, F. Illas, E. Sargeant, 2021, Journal of Electroanalytical Chemistry.

Adsorption properties of trifluoroacetic acid on anatase (101) and (001) surfaces: a density functional theory study.

F. Illas, A. Caballero, D. Fernández-Hevia, 2015, Physical chemistry chemical physics : PCCP.

Atomic and electronic structure of molybdenum carbide phases: bulk and low Miller-index surfaces.

F. Illas, F. Viñes, J. Rodríguez, 2013, Physical chemistry chemical physics : PCCP.

Growth and properties of Au nanowires

F. Illas, J. Ricart, A. Roldan, 2009 .

Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals.

F. Illas, S. Bromley, Andi Cuko, 2017, Nanoscale.

Bandgap engineering through nanoporosity.

F. Illas, S. Bromley, S. Tosoni, 2014, Nanoscale.

Support nanostructure boosts oxygen transfer to catalytically active platinum nanoparticles.

Konstantin M. Neyman, K. Prince, F. Illas, 2011, Nature materials.

Density functional calculations of Pd nanoparticles using a plane-wave method.

Konstantin M. Neyman, F. Illas, F. Viñes, 2008, The journal of physical chemistry. A.

Electronic-structure-based material descriptors: (in)dependence on self-interaction and Hartree-Fock exchange.

F. Illas, F. Viñes, A. Notario-Estévez, 2015, Chemical communications.

Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case.

F. Illas, Noèlia Pueyo Bellafont, P. Bagus, 2017, The Journal of chemical physics.

On the mechanism of formation of metal nanowires by self-assembly.

Konstantin M. Neyman, F. Illas, F. Viñes, 2007, Angewandte Chemie.

Theoretical study of the catalytic activity of bimetallic RhCu surfaces and nanoparticles toward H2 dissociation

M. Fernández-García, F. Illas, Silvia González, 2002 .

Identifying atomic sites in N-doped pristine and defective graphene from ab initio core level binding energies

Noèlia Pueyo Bellafont, F. Illas, Daniel Reta Mañeru, 2014 .

Excited States in Metal Oxides by Configuration Interaction and Multireference Perturbation Theory

F. Illas, G. Pacchioni, C. Sousa, 2000 .

F. Illas, Silvia González, C. Sousa, 2007, Physical chemistry chemical physics : PCCP.

Basis‐Modified hydrogen atoms as embedding atoms in ab initio chemisorption cluster model calculations on Si surfaces

Francesc Illas, J. Rubio, J. M. Ricart, 1993, J. Comput. Chem..

Bulk (in)stability as a possible source of surface reconstruction.

F. Illas, F. Viñes, Á. Morales‐García, 2020, Physical chemistry chemical physics : PCCP.

Selected versus complete configuration interaction expansions

Francesc Illas, F. Illas, P. Bagus, 1991 .

Theoretical evidence for two geometrical isomers of AgO/sub 2/

F. Illas, P. Cabot, J. Ricart, 1986 .

When reconstruction comes around: Ni, Cu, and Au adatoms on δ-MoC(001)

F. Illas, F. Viñes, J. Rodríguez, 2014 .

Hydrogenation Reactions on Au/TiC(001): Effects of AuC Interactions on the Dissociation of H2

Ping Liu, F. Illas, E. Flórez, 2010 .

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.

Ping Liu, F. Illas, F. Viñes, 2016, Journal of the American Chemical Society.