Fernández B - Search Results

1

The PM6-FGC Method: Improved Corrections for Amines and Amides.

Ríos-García M, Fernández B, Rodríguez-Otero J, Cabaleiro-Lago EM, Vázquez SA. Ríos-García M, et al. Among authors: fernandez b. Molecules. 2022 Mar 3;27(5):1678. doi: 10.3390/molecules27051678. Molecules. 2022. PMID: 35268779 Free PMC article.

2

Dissecting the concave-convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods.

Cabaleiro-Lago EM, Fernández B, Rodríguez-Otero J. Cabaleiro-Lago EM, et al. Among authors: fernandez b. J Comput Chem. 2018 Jan 15;39(2):93-104. doi: 10.1002/jcc.25084. Epub 2017 Oct 26. J Comput Chem. 2018. PMID: 29076170

3

Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals.

Ferro-Costas D, Martínez-Núñez E, Rodríguez-Otero J, Cabaleiro-Lago E, Estévez CM, Fernández B, Fernández-Ramos A, Vázquez SA. Ferro-Costas D, et al. Among authors: fernandez b, fernandez ramos a. J Phys Chem A. 2018 May 31;122(21):4790-4800. doi: 10.1021/acs.jpca.8b02949. Epub 2018 May 21. J Phys Chem A. 2018. PMID: 29763570

4

From Oligo(Phenyleneethynylene) Monomers to Supramolecular Helices: The Role of Intermolecular Interactions in Aggregation.

Fernández B, Fernández Z, Quiñoá E, Freire F. Fernández B, et al. Among authors: fernandez z. Molecules. 2021 Jun 9;26(12):3530. doi: 10.3390/molecules26123530. Molecules. 2021. PMID: 34207858 Free PMC article.

5

New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling.

Pérez-Tabero S, Fernández B, Cabaleiro-Lago EM, Martínez-Núñez E, Vázquez SA. Pérez-Tabero S, et al. Among authors: fernandez b. J Chem Theory Comput. 2021 Sep 14;17(9):5556-5567. doi: 10.1021/acs.jctc.1c00365. Epub 2021 Aug 23. J Chem Theory Comput. 2021. PMID: 34424696 Free PMC article.

6

Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes.

Cabaleiro-Lago EM, Fernández B, Rodríguez-Fernández R, Rodríguez-Otero J, Vázquez SA. Cabaleiro-Lago EM, et al. Among authors: fernandez b. J Chem Phys. 2023 Mar 28;158(12):124105. doi: 10.1063/5.0140668. J Chem Phys. 2023. PMID: 37003773

7

Accurate intermolecular ground state potential of the Ne-N2 van der Waals complex.

Munteanu CR, López Cacheiro J, Fernández B. Munteanu CR, et al. Among authors: fernandez b. J Chem Phys. 2004 May 15;120(19):9104-12. doi: 10.1063/1.1695330. J Chem Phys. 2004. PMID: 15267846

8

The benzene-argon ground-state intermolecular potential energy surface revisited.

Capelo SB, Fernández B, Koch H, Felker PM. Capelo SB, et al. Among authors: fernandez b. J Phys Chem A. 2009 Apr 30;113(17):5212-6. doi: 10.1021/jp9012174. J Phys Chem A. 2009. PMID: 19354204

9

p-Difluorobenzene-argon ground state intermolecular potential energy surface.

Cagide Fajín JL, Fernández B, Felker PM. Cagide Fajín JL, et al. Among authors: fernandez b. J Phys Chem A. 2005 Dec 22;109(50):11602-8. doi: 10.1021/jp0538969. J Phys Chem A. 2005. PMID: 16354053

10

The p-difluorobenzene-argon S1 excited state intermolecular potential energy surface.

Fajín JL, Fernandez B, Felker PM. Fajín JL, et al. Among authors: fernandez b. J Phys Chem A. 2006 Dec 14;110(49):13259-63. doi: 10.1021/jp064897j. J Phys Chem A. 2006. PMID: 17149844

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