Rosendo Valero Montero
AuthID: R-000-VV5
11
TITLE: Biradical Formation by Deprotonation in Thiazole-Derivatives: The Hidden Nature of Dasatinib
AUTHORS: Carlos Heras; Daniel Reta; Rosendo Valero; Guillermo Albareda; Nicholas Chilton; Alistair Fielding; Iberio de P R Moreira; Josep Maria Bofill; Francisco Lopez Calahorra;
PUBLISHED: 2019
AUTHORS: Carlos Heras; Daniel Reta; Rosendo Valero; Guillermo Albareda; Nicholas Chilton; Alistair Fielding; Iberio de P R Moreira; Josep Maria Bofill; Francisco Lopez Calahorra;
PUBLISHED: 2019
12
TITLE: Biradical Formation by Deprotonation in Thiazole-Derivatives: The Hidden Nature of Dasatinib
AUTHORS: Carlos Heras; Daniel Reta; Rosendo Valero; Guillermo Albareda; Nicholas Chilton; Alistair Fielding; Iberio de P R Moreira; Josep Maria Bofill; Francisco Lopez Calahorra;
PUBLISHED: 2019
AUTHORS: Carlos Heras; Daniel Reta; Rosendo Valero; Guillermo Albareda; Nicholas Chilton; Alistair Fielding; Iberio de P R Moreira; Josep Maria Bofill; Francisco Lopez Calahorra;
PUBLISHED: 2019
13
TITLE: Properties of Single Oxygen Vacancies on a Realistic (TiO<inf>2</inf>)<inf>84</inf> Nanoparticle: A Challenge for Density Functionals
AUTHORS: Ángel Morales García; Oriol Lamiel García; Rosendo Valero; Francesc Illas;
PUBLISHED: 2018, SOURCE: Journal of Physical Chemistry C, VOLUME: 122, ISSUE: 4
AUTHORS: Ángel Morales García; Oriol Lamiel García; Rosendo Valero; Francesc Illas;
PUBLISHED: 2018, SOURCE: Journal of Physical Chemistry C, VOLUME: 122, ISSUE: 4
INDEXED IN: 
Scopus
Scopus IN MY: 
ORCID
ORCID14
TITLE: Properties of Single Oxygen Vacancies on a Realistic (TiO2)84 Nanoparticle: A Challenge for Density Functionals
AUTHORS: Ángel Morales-García; Oriol Lamiel-García; Rosendo Valero; Francesc Illas;
PUBLISHED: 2018, SOURCE: The Journal of Physical Chemistry C, VOLUME: 122, ISSUE: 4
AUTHORS: Ángel Morales-García; Oriol Lamiel-García; Rosendo Valero; Francesc Illas;
PUBLISHED: 2018, SOURCE: The Journal of Physical Chemistry C, VOLUME: 122, ISSUE: 4
15
TITLE: Reliable and computationally affordable prediction of the energy gap of (TiO2)n(10 ≤n≤ 563) nanoparticles from density functional theory
AUTHORS: Ángel Morales-García; Rosendo Valero; Francesc Illas;
PUBLISHED: 2018, SOURCE: Physical Chemistry Chemical Physics, VOLUME: 20, ISSUE: 28
AUTHORS: Ángel Morales-García; Rosendo Valero; Francesc Illas;
PUBLISHED: 2018, SOURCE: Physical Chemistry Chemical Physics, VOLUME: 20, ISSUE: 28
16
TITLE: Theoretical Modeling of Electronic Excitations of Gas-Phase and Solvated TiO2 Nanoclusters and Nanoparticles of Interest in Photocatalysis
AUTHORS: Rosendo Valero; Ángel Morales-García; Francesc Illas;
PUBLISHED: 2018, SOURCE: Journal of Chemical Theory and Computation, VOLUME: 14, ISSUE: 8
AUTHORS: Rosendo Valero; Ángel Morales-García; Francesc Illas;
PUBLISHED: 2018, SOURCE: Journal of Chemical Theory and Computation, VOLUME: 14, ISSUE: 8
17
TITLE: An Empirical, yet Practical Way to Predict the Band Gap in Solids by Using Density Functional Band Structure Calculations
AUTHORS: Ángel Morales García; Rosendo Valero; Francesc Illas;
PUBLISHED: 2017, SOURCE: Journal of Physical Chemistry C, VOLUME: 121, ISSUE: 34
AUTHORS: Ángel Morales García; Rosendo Valero; Francesc Illas;
PUBLISHED: 2017, SOURCE: Journal of Physical Chemistry C, VOLUME: 121, ISSUE: 34
INDEXED IN: Scopus
Scopus IN MY: ORCID
ORCID18
TITLE: Adsorption and dissociation of molecular hydrogen on orthorhombic β-Mo<sub>2</sub>C and cubic δ-MoC (001) surfaces
AUTHORS: Posada Pérez, S; Viñes, F; Valero, R; Rodriguez, JA; Illas, F;
PUBLISHED: 2017, SOURCE: SURFACE SCIENCE, VOLUME: 656
AUTHORS: Posada Pérez, S; Viñes, F; Valero, R; Rodriguez, JA; Illas, F;
PUBLISHED: 2017, SOURCE: SURFACE SCIENCE, VOLUME: 656
INDEXED IN: 
WOS
WOS IN MY: ORCID
ORCID19
TITLE: Adsorption and dissociation of molecular hydrogen on orthorhombic β-Mo2C and cubic δ-MoC (001) surfaces
AUTHORS: Sergio Posada-Pérez; Francesc Viñes; Rosendo Valero; José A Rodriguez; Francesc Illas;
PUBLISHED: 2017, SOURCE: Surface Science, VOLUME: 656
AUTHORS: Sergio Posada-Pérez; Francesc Viñes; Rosendo Valero; José A Rodriguez; Francesc Illas;
PUBLISHED: 2017, SOURCE: Surface Science, VOLUME: 656
20
TITLE: Performance of theG0W0Method in Predicting the Electronic Gap of TiO2Nanoparticles
AUTHORS: Ángel Morales-García; Rosendo Valero; Francesc Illas;
PUBLISHED: 2017, SOURCE: Journal of Chemical Theory and Computation, VOLUME: 13, ISSUE: 8
AUTHORS: Ángel Morales-García; Rosendo Valero; Francesc Illas;
PUBLISHED: 2017, SOURCE: Journal of Chemical Theory and Computation, VOLUME: 13, ISSUE: 8
