Showing results 85 to 104 of 199
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Issue Date | Title | Author(s) |
13-May-2022 | Gas-Phase Errors Affect DFT-Based Electrocatalysis Models of Oxygen Reduction to Hydrogen Peroxide | Almeida, Michell O.; Kolb, Manuel J.; Lanza, Marcos R. V; Illas i Riera, Francesc; Calle Vallejo, Federico |
5-May-2018 | General concepts, assumptions, drawbacks, and misuses in kinetic Monte Carlo and microkinetic modeling simulations applied to computational heterogeneous catalysis | Prats Garcia, Hèctor; Illas i Riera, Francesc; Sayós Ortega, Ramón |
1994 | Ground and excited states of KNiF3: An ab initio cluster-model approach | Casanovas Salas, Jordi; Illas i Riera, Francesc |
2003 | Ground- and excited-state properties of M-center oxygen vacancy aggregates in the bulk and the surface of MgO | Domínguez-Ariza, David; Sousa Romero, Carmen; Illas i Riera, Francesc; Ricci, Davide; Pacchioni, Gianfranco |
12-Mar-2018 | Heterogeneous catalysis of green chemistry reactions on molybdenum carbide based catalysts | Posada Pérez, Sergio |
16-Jun-2016 | Highly active Au/d-MoC and Cu/d-MoC catalysts for the conversion of CO2: The metal/C ratio as a key factor defining activity, selectivity and stability | Posada Pérez, Sergio; Ramírez, Pedro J.; Evans, Jaime; Viñes Solana, Francesc; Liu, Ping; Illas i Riera, Francesc; Rodríguez, José A. |
21-Nov-2017 | Highly active Au/delta-MoC and Au/beta- Mo2C catalysts for the low-temperature water gas shift reaction: effects of the carbide metal/carbon ratio on the catalyst performance | Posada Pérez, Sergio; Gutiérrez, Ramón A.; Zuo, Zhijun; Ramírez, Pedro J.; Viñes Solana, Francesc; Liu, Ping; Illas i Riera, Francesc; Rodríguez, José A. |
5-Jul-2023 | How does thickness affect magnetic coupling in Ti-based MXenes | García-Romeral, Néstor; Morales García, Ángel; Viñes Solana, Francesc; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc |
19-Dec-2013 | Hydroxyl identification on ZnO by infrared spectroscopies: theory and experiment | Viñes Solana, Francesc; Iglesias-Juez, Ana; Illas i Riera, Francesc; Fernandez-Garcia, Marcos |
28-Aug-2019 | Implicit solvent effects in the determination of Bronsted-Evans-Polanyi relationships for heterogeneously catalyzed reactions | Gomes, José R. B.; Viñes Solana, Francesc; Illas i Riera, Francesc; Fajin, Jose L. C. |
2006 | Importance of the embedding environment on the strain within small rings in siliceous materials | Bromley, Stefan Thomas; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc; Wojdel, Jacek C. |
1-Sep-2021 | Importance of the gas-phase error correction for O2 when using DFT to model the oxygen reduction and evolution reactions | Sargeant, Elizabeth; Illas i Riera, Francesc; Rodríguez, Paramaconi; Calle Vallejo, Federico |
2005 | Interaction of oxygen with ZrC(001) and VC(001): Photoemission and first-principles studies | Rodríguez, José A.; Liu, Ping; Gomes, J.; Nakamura, K.; Viñes Solana, Francesc; Sousa Romero, Carmen; Illas i Riera, Francesc |
2002 | The interaction of Pd with (alpha)-AI2O3(0001): A case study of modeling the metal-oxide interface on complex substrates | Gomes, José R. B.; Illas i Riera, Francesc; Cruz Hernández, N.; Márquez Cruz, Antonio Marcial; Sanz, J. F. |
3-Jan-2020 | Investigating the character of excited states in TiO2 nanoparticles from topological descriptors: implications for photocatalysis | Valero Montero, Rosendo; Morales García, Ángel; Illas i Riera, Francesc |
2-Jan-2014 | Ionic liquid chiral resolution: methyl 2-ammonium chloride propanoate on Al(854)S surface | Jalili, Nobar; Ansari, Narjes; Viñes Solana, Francesc; Illas i Riera, Francesc; Nazari, Fariba |
1994 | Ionic-covalent transition in titanium oxides | Sousa Romero, Carmen; Illas i Riera, Francesc |
1-Jan-2018 | Jacob's Ladder as Sketched by Escher: assessing the performance of broadly used density functionals on transition metal surface properties | Vega Dominguez, Lorena; Ruvireta Jurado, Judit; Viñes Solana, Francesc; Illas i Riera, Francesc |
6-Dec-2016 | Kinetic Monte Carlo simulation of the water gas shift reaction on Cu(111) from density functional theory based calculations | Prats Garcia, Hèctor; Álvarez Falcón, Leny; Illas i Riera, Francesc; Sayós Ortega, Ramón |
2020 | Limitations of the equivalent core model for understanding core-level spectroscopies | Bagus, Paul S.; Sousa Romero, Carmen; Illas i Riera, Francesc |