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Illas

Showing results (41-50 of 292) with videos related to

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Chemical Reviews|December 1, 2012
Theoretical approaches to excited-state-related phenomena in oxide surfacesCarmen 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 contributionsMarc Figueras, Carmen Sousa, Francesc Illas
Nature|September 1, 2017
Computational materials: Open data settled in materials theoryClaudia 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 clustersWei Cao, Francesc Viñes, Francesc Illas
Journal of Computational Chemistry|May 13, 2004
Putting error bars on the ab initio theoretical estimates of the magnetic coupling constants: the parent compounds of superconducting cuprates as a case studyD Muñoz, C de Graaf, F 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 SurfacesNoèlia 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
The Journal of Chemical Physics|October 27, 2016
Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of COPaul S Bagus, Carme Sousa, Francesc Illas
Physical Chemistry Chemical Physics : PCCP|October 5, 2020
Limitations of the equivalent core model for understanding core-level spectroscopiesPaul S Bagus, Carmen Sousa, Francesc Illas
Pageof 30

Showing results (41-50 of 292) with videos related to

Sort By:
Pageof 30
Chemical Reviews|December 1, 2012
Theoretical approaches to excited-state-related phenomena in oxide surfacesCarmen 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 contributionsMarc Figueras, Carmen Sousa, Francesc Illas
Nature|September 1, 2017
Computational materials: Open data settled in materials theoryClaudia 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 clustersWei Cao, Francesc Viñes, Francesc Illas
Journal of Computational Chemistry|May 13, 2004
Putting error bars on the ab initio theoretical estimates of the magnetic coupling constants: the parent compounds of superconducting cuprates as a case studyD Muñoz, C de Graaf, F 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 SurfacesNoèlia 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
The Journal of Chemical Physics|October 27, 2016
Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of COPaul S Bagus, Carme Sousa, Francesc Illas
Physical Chemistry Chemical Physics : PCCP|October 5, 2020
Limitations of the equivalent core model for understanding core-level spectroscopiesPaul S Bagus, Carmen Sousa, Francesc Illas
Pageof 30