Francesc Illas

Research.com Recognitions

• 2017 - Member of Academia Europaea
• 2009 - Member of the European Academy of Sciences

Overview

Best Publications

• Support nanostructure boosts oxygen transfer to catalytically active platinum nanoparticles

  Georgi N. Vayssilov;Yaroslava Lykhach;Annapaola Migani;Thorsten Staudt

  954
  Citations

• 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.

  Albert Bruix;José A. Rodriguez;Pedro J. Ramírez;Sanjaya D. Senanayake

  882
  Citations

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

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

  801
  Citations

• 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.

  Mercè Boronat;Patricia Concepción;Avelino Corma;Silvia González

  685
  Citations

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

  Jordi Casanovas;Josep Manel Ricart;Jaime Rubio;Francesc Illas

  595
  Citations

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

  Albert Bruix;Yaroslava Lykhach;Iva Matolínová;Armin Neitzel

  491
  Citations

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

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

  445
  Citations

• MXenes: New Horizons in Catalysis

  Ángel Morales-García;Federico Calle-Vallejo;Francesc Illas

  405
  Citations

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

  Paul S Bagus;Francesc Illas;Gianfranco Pacchioni;Fulvio Parmigiani

  376
  Citations

• 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

  Gianfranco Pacchioni;Josep M. Ricart;Francesc Illas

  374
  Citations

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

  Francesc Illas;Ibério P. R. Moreira;Coen de Graaf;Vincenzo Barone

  336
  Citations

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

  Patanachai Janthon;Patanachai Janthon;Patanachai Janthon;Sijie Andy Luo;Sergey M Kozlov;Francesc Viñes

  332
  Citations

• Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory

  Richard L. Martin;Francesc Illas

  314
  Citations

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

  Ángel Morales-García;Rosendo Valero;Francesc Illas

  294
  Citations

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

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

  284
  Citations

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

  Patanachai Janthon;Sergey M. Kozlov;Francesc Viñes;Jumras Limtrakul

  283
  Citations

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

  José A. Rodriguez;Jaime Evans;Leticia Feria;Alba B. Vidal;Alba B. Vidal

  281
  Citations

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

  Sergio Posada-Pérez;Francesc Viñes;Pedro J. Ramirez;Pedro J. Ramirez;Alba B. Vidal;Alba B. Vidal

  257
  Citations

• Atomic and electronic structure of molybdenum carbide phases: bulk and low Miller-index surfaces.

  José Roberto dos Santos Politi;José Roberto dos Santos Politi;Francesc Viñes;Jose A. Rodriguez;Francesc Illas

  243
  Citations

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

  Annapaola Migani;Georgi N. Vayssilov;Stefan T. Bromley;Stefan T. Bromley;Francesc Illas

  241
  Citations

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

  Paul S. Bagus;Francesc Illas

  234
  Citations

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

  Ibério de P. R. Moreira;Francesc Illas

  229
  Citations