Valero R - Search Results

1

Quantum equilibration of the double-proton transfer in a model system porphine.

Albareda G , Riera A , González M , Bofill JM , Moreira IPR , Valero R , Tavernelli I . Albareda G , et al. Among authors: valero r. Phys Chem Chem Phys. 2020 Oct 15;22(39):22332-22341. doi: 10.1039/d0cp02991b. Phys Chem Chem Phys. 2020. PMID: 33020767

2

Interplay between the Gentlest Ascent Dynamics Method and Conjugate Directions to Locate Transition States.

Bofill JM, Ribas-Ariño J, Valero R, Albareda G, Moreira IPR, Quapp W. Bofill JM, et al. Among authors: valero r. J Chem Theory Comput. 2019 Oct 8;15(10):5426-5439. doi: 10.1021/acs.jctc.8b01061. Epub 2019 Sep 4. J Chem Theory Comput. 2019. PMID: 31433636 Free article.

3

Barnes Update Applied in the Gauss-Newton Method: An Improved Algorithm to Locate Bond Breaking Points.

Bofill JM, Valero R, Ribas-Ariño J, Quapp W. Bofill JM, et al. Among authors: valero r. J Chem Theory Comput. 2021 Feb 9;17(2):996-1007. doi: 10.1021/acs.jctc.0c00910. Epub 2021 Jan 19. J Chem Theory Comput. 2021. PMID: 33464895

4

Investigating the character of excited states in TiO₂ nanoparticles from topological descriptors: implications for photocatalysis.

Valero R, Morales-García Á, Illas F. Valero R, et al. Phys Chem Chem Phys. 2020 Feb 7;22(5):3017-3029. doi: 10.1039/c9cp05526f. Epub 2020 Jan 20. Phys Chem Chem Phys. 2020. PMID: 31957776

5

Theoretical Modeling of Electronic Excitations of Gas-Phase and Solvated TiO₂ Nanoclusters and Nanoparticles of Interest in Photocatalysis.

Valero R, Morales-García Á, Illas F. Valero R, et al. J Chem Theory Comput. 2018 Aug 14;14(8):4391-4404. doi: 10.1021/acs.jctc.8b00651. Epub 2018 Jul 27. J Chem Theory Comput. 2018. PMID: 30011198

6

Electronic Properties of Realistic Anatase TiO₂ Nanoparticles from G₀W₀ Calculations on a Gaussian and Plane Waves Scheme.

Morales-García Á, Valero R, Illas F. Morales-García Á, et al. Among authors: valero r. J Chem Theory Comput. 2019 Sep 10;15(9):5024-5030. doi: 10.1021/acs.jctc.9b00516. Epub 2019 Aug 15. J Chem Theory Comput. 2019. PMID: 31369257

7

Performance of the G₀W₀ Method in Predicting the Electronic Gap of TiO₂ Nanoparticles.

Morales-García Á, Valero R, Illas F. Morales-García Á, et al. Among authors: valero r. J Chem Theory Comput. 2017 Aug 8;13(8):3746-3753. doi: 10.1021/acs.jctc.7b00308. Epub 2017 Jul 5. J Chem Theory Comput. 2017. PMID: 28641004

8

Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory.

Valero R, Illas F, Truhlar DG. Valero R, et al. J Chem Theory Comput. 2011 Nov 8;7(11):3523-31. doi: 10.1021/ct200393s. Epub 2011 Oct 10. J Chem Theory Comput. 2011. PMID: 26598250

9

Density functional study of CO and NO adsorption on Ni-doped MgO(100).

Valero R, Gomes JR, Truhlar DG, Illas F. Valero R, et al. J Chem Phys. 2010 Mar 14;132(10):104701. doi: 10.1063/1.3340506. J Chem Phys. 2010. PMID: 20232978 Free article.

10

Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules.

Valero R, Costa R, de P R Moreira I, Truhlar DG, Illas F. Valero R, et al. J Chem Phys. 2008 Mar 21;128(11):114103. doi: 10.1063/1.2838987. J Chem Phys. 2008. PMID: 18361550

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