Browsing by Author Valero Montero, Rosendo

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Showing results 1 to 16 of 16
Issue DateTitleAuthor(s)
4-Oct-2001Ab initio 1A' ground potential energy surface and transition state theory kinetics study of the O(1D) + N2O → 2NO, N2 +O2(a1Δg) reactionsGonzález Pérez, Miguel; Valero Montero, Rosendo; Anglada, J. M.; Sayós Ortega, Ramón
2000Ab initio and quasiclassical trajectory study of the N(2D) + NO(X2Π) → O(1D) + N2(X1Σg+) reaction on the lowest 1 A' potential energy surfaceGonzález Pérez, Miguel; Valero Montero, Rosendo; Sayós Ortega, Ramón
30-Jul-2001Ab initio ground potential energy surface (3A'') for the O(3P) + N2O reaction and kinetics studyGonzález Pérez, Miguel; Valero Montero, Rosendo; Sayós Ortega, Ramón
3-Oct-2016Adsorption and dissociation of molecular hydrogen on orthorhombic β- Mo2C and cubic δ-MoC (001) surfacesPosada Pérez, Sergio; Viñes Solana, Francesc; Valero Montero, Rosendo; Rodríguez, J. A.; Illas i Riera, Francesc
9-Aug-2017An empirical, yet practical way to predict the band gap in solids by using density functional band structure calculationsMorales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc
1-Sep-2019Electronic properties of realistic anatase TiO2 nanoparticles from G(0)W(0) calculations on a Gaussian and plane waves schemeMorales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc
21-Aug-2019Interplay between the gentlest ascent dynamics method and conjugate directions to locate transition statesBofill i Villà, Josep M.; Ribas Ariño, Jordi; Valero Montero, Rosendo; Albareda, Guillermo; Moreira, Ibério de Pinho Ribeiro; Quapp, Wolfgang
6-Nov-2015Intriguing Electrostatic Potential of CO: Negative Bond-ends and Positive Bond-cylindrical-surfaceKim, Hahn; Doan, Van Dung; Cho, Woo Jong; Valero Montero, Rosendo; Tehrani, Zahra Aliakbar; Madridejos Muñoz, Teresa; Kim, Kwang S.
3-Jan-2020Investigating the character of excited states in TiO2 nanoparticles from topological descriptors: implications for photocatalysisValero Montero, Rosendo; Morales García, Ángel; Illas i Riera, Francesc
7-May-2020Morphology of TiO2 nanoparticles as fingerprint for the transient absorption spectra: implications for photocatalysisMorales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc
1-Aug-2017Performance of the G(0)W(0) method in predicting the electronic gap of TiO2 nanoparticlesMorales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc
1-Feb-2018Properties of single oxygen vacancies on a realistic (TiO2)(84) nanoparticle: a challenge for density functionalsMorales García, Ángel; Lamiel Garcia, Josep Oriol; Valero Montero, Rosendo; Illas i Riera, Francesc
14-Sep-2020Quantum equilibration of the double-proton transfer in a model system PorphineAlbareda, Guillermo; Riera, Arnau; González Pérez, Miguel; Bofill i Villà, Josep M.; Moreira, Ibério de Pinho Ribeiro; Valero Montero, Rosendo; Tavernelli, Ivano
25-Jun-2018Reliable and computationally affordable prediction of the energy gap of (TiO2)(n) (10 <= n <= 563) nanoparticles from density functional theoryMorales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc
5-Apr-2000Theoretical 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, J. M.; González Pérez, Miguel
16-Jul-2018Theoretical modeling of electronic excitations of gas-phase and solvated TiO2 nanoclusters and nanoparticles of interest in photocatalysisValero Montero, Rosendo; Morales García, Ángel; Illas i Riera, Francesc