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The Journal of Chemical Physics
|
June 25, 2005
On the convergence of isolated neutral oxygen vacancy and divacancy properties in metal oxides using supercell models
Javier Carrasco, Nuria Lopez, Francesc Illas
Physical Review Letters
|
February 1, 2008
Dynamic ion pairs in the adsorption of isolated water molecules on alkaline-earth oxide (001) surfaces
Javier Carrasco, Francesc Illas, Nuria Lopez
ACS Catalysis
|
October 24, 2024
Unveiling the Synergy between Surface Terminations and Boron Configuration in Boron-Based Ti<sub>3</sub>C<sub>2</sub> MXenes Electrocatalysts for Nitrogen Reduction Reaction
Ling Meng, Francesc Viñes, Francesc Illas
Chemical Reviews
|
December 1, 2012
Theoretical approaches to excited-state-related phenomena in oxide surfaces
Carmen Sousa, Sergio Tosoni, Francesc Illas
Physical Chemistry Chemical Physics : PCCP
|
April 19, 2019
Effect of electron correlation in the decomposition of core level binding energy shifts into initial and final state contributions
Marc Figueras, Carmen Sousa, Francesc Illas
Nature
|
September 1, 2017
Computational materials: Open data settled in materials theory
Claudia Draxl, Francesc Illas, Matthias Scheffler
Physical Chemistry Chemical Physics : PCCP
|
October 17, 2017
Bandgap engineering by cationic disorder: case study on AgBiS<sub>2</sub>
Francesc Viñes, Gerasimos Konstantatos, Francesc Illas
Physical Chemistry Chemical Physics : PCCP
|
October 23, 2025
Carbon support curvature modulates CO<sub>2</sub> activation on molybdenum carbide clusters
Wei Cao, Francesc Viñes, Francesc Illas
Journal of Chemical Theory and Computation
|
December 15, 2015
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
Noèlia Pueyo Bellafont, Francesc Viñes, Francesc Illas
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
June 7, 2023
Evaluating Adsorbate-Solvent Interactions: Are Dispersion Corrections Necessary?
Eleonora Romeo, Francesc Illas, Federico Calle-Vallejo
Page
of 24
Search research articles
Search
Showing results (21-30 of 234) with videos related to
Sort By:
Page
of 24
The Journal of Chemical Physics
|
June 25, 2005
On the convergence of isolated neutral oxygen vacancy and divacancy properties in metal oxides using supercell models
Javier Carrasco, Nuria Lopez, Francesc Illas
Physical Review Letters
|
February 1, 2008
Dynamic ion pairs in the adsorption of isolated water molecules on alkaline-earth oxide (001) surfaces
Javier Carrasco, Francesc Illas, Nuria Lopez
ACS Catalysis
|
October 24, 2024
Unveiling the Synergy between Surface Terminations and Boron Configuration in Boron-Based Ti<sub>3</sub>C<sub>2</sub> MXenes Electrocatalysts for Nitrogen Reduction Reaction
Ling Meng, Francesc Viñes, Francesc Illas
Chemical Reviews
|
December 1, 2012
Theoretical approaches to excited-state-related phenomena in oxide surfaces
Carmen Sousa, Sergio Tosoni, Francesc Illas
Physical Chemistry Chemical Physics : PCCP
|
April 19, 2019
Effect of electron correlation in the decomposition of core level binding energy shifts into initial and final state contributions
Marc Figueras, Carmen Sousa, Francesc Illas
Nature
|
September 1, 2017
Computational materials: Open data settled in materials theory
Claudia Draxl, Francesc Illas, Matthias Scheffler
Physical Chemistry Chemical Physics : PCCP
|
October 17, 2017
Bandgap engineering by cationic disorder: case study on AgBiS<sub>2</sub>
Francesc Viñes, Gerasimos Konstantatos, Francesc Illas
Physical Chemistry Chemical Physics : PCCP
|
October 23, 2025
Carbon support curvature modulates CO<sub>2</sub> activation on molybdenum carbide clusters
Wei Cao, Francesc Viñes, Francesc Illas
Journal of Chemical Theory and Computation
|
December 15, 2015
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
Noèlia Pueyo Bellafont, Francesc Viñes, Francesc Illas
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
June 7, 2023
Evaluating Adsorbate-Solvent Interactions: Are Dispersion Corrections Necessary?
Eleonora Romeo, Francesc Illas, Federico Calle-Vallejo
Page
of 24