| Issue Date | Title | Author(s) |
| 4-Oct-2001 | Ab initio 1A' ground potential energy surface and transition state theory kinetics study of the O(1D) + N2O → 2NO, N2 +O2(a1Δg) reactions | González Pérez, Miguel; Valero Montero, Rosendo; Anglada Rull, Josep Maria; Sayós Ortega, Ramón |
| 2000 | Ab initio and quasiclassical trajectory study of the N(2D) + NO(X2Π) → O(1D) + N2(X1Σg+) reaction on the lowest 1 A' potential energy surface | González Pérez, Miguel; Valero Montero, Rosendo; Sayós Ortega, Ramón |
| 30-Jul-2001 | Ab initio ground potential energy surface (3A'') for the O(3P) + N2O reaction and kinetics study | González Pérez, Miguel; Valero Montero, Rosendo; Sayós Ortega, Ramón |
| 3-Oct-2016 | Adsorption and dissociation of molecular hydrogen on orthorhombic β- Mo2C and cubic δ-MoC (001) surfaces | Posada Pérez, Sergio; Viñes Solana, Francesc; Valero Montero, Rosendo; Rodríguez, José A.; Illas i Riera, Francesc |
| 9-Aug-2017 | An empirical, yet practical way to predict the band gap in solids by using density functional band structure calculations | Morales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc |
| 20-Jan-2022 | Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides | Mazheika, Aliaksei; Wang, Yang-Gang; Valero Montero, Rosendo; Viñes Solana, Francesc; Illas i Riera, Francesc; Ghiringelli, Luca M.; Levchenko, Sergey V.; Scheffler, Matthias |
| 19-Jan-2021 | Barnes Update Applied in the Gauss−Newton Method: An Improved Algorithm to Locate Bond Breaking Points | Bofill i Villà, Josep M.; Valero Montero, Rosendo; Ribas Ariño, Jordi; Quapp, Wolfgang |
| 1-Sep-2019 | Electronic properties of realistic anatase TiO2 nanoparticles from G(0)W(0) calculations on a Gaussian and plane waves scheme | Morales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc |
| 21-Aug-2019 | Interplay between the gentlest ascent dynamics method and conjugate directions to locate transition states | Bofill i Villà, Josep M.; Ribas Ariño, Jordi; Valero Montero, Rosendo; Albareda, Guillermo; Moreira, Ibério de Pinho Ribeiro; Quapp, Wolfgang |
| 6-Nov-2015 | Intriguing Electrostatic Potential of CO: Negative Bond-ends and Positive Bond-cylindrical-surface | Kim, Hahn; Doan, Van Dung; Cho, Woo Jong; Valero Montero, Rosendo; Tehrani, Zahra Aliakbar; Madridejos Muñoz, Teresa; Kim, Kwang S. |
| 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 |
| 7-May-2020 | Morphology of TiO2 nanoparticles as fingerprint for the transient absorption spectra: implications for photocatalysis | Morales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc |
| 1-Aug-2017 | Performance of the G(0)W(0) method in predicting the electronic gap of TiO2 nanoparticles | Morales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc |
| 1-Feb-2018 | Properties of single oxygen vacancies on a realistic (TiO2)(84) nanoparticle: a challenge for density functionals | Morales García, Ángel; Lamiel Garcia, Josep Oriol; Valero Montero, Rosendo; Illas i Riera, Francesc |
| 14-Sep-2020 | Quantum equilibration of the double-proton transfer in a model system Porphine | Albareda, Guillermo; Riera, Arnau; González Pérez, Miguel; Bofill i Villà, Josep M.; Moreira, Ibério de Pinho Ribeiro; Valero Montero, Rosendo; Tavernelli, Ivano |
| 25-Jun-2018 | Reliable and computationally affordable prediction of the energy gap of (TiO2)(n) (10 <= n <= 563) nanoparticles from density functional theory | Morales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc |
| 5-Apr-2000 | Theoretical investigation of the eight low-lying electronic states of the cis- and trans-nitric oxide dimers and its isomerization using multiconfigurational second-order perturbation theory (CASPT2) | Sayós Ortega, Ramón; Valero Montero, Rosendo; Anglada Rull, Josep Maria; González Pérez, Miguel |
| 16-Jul-2018 | Theoretical modeling of electronic excitations of gas-phase and solvated TiO2 nanoclusters and nanoparticles of interest in photocatalysis | Valero Montero, Rosendo; Morales García, Ángel; Illas i Riera, Francesc |
