Publications

I have co-authored seven resarch articles in the field of DFT development and computational chemistry.

8. Call, A., Cianfanelli, M., Besalú-Sala, P., Olivo, G., Palone, A., Vicens, L., Ribas, X., Luis, J. M., Bietti, M., Costas, M.; Carboxylic Acid Directed γ-Lactonization of Unactivated Primary C–H Bonds Catalyzed by Mn Complexes: Application to Stereoselective Natural Product Diversification. J. Am. Chem. Soc., 2022, 144, 42, 19542–19558. DOI: 10.1021/jacs.2c08620

7. Besalú-Sala, P., Solà, M., Luis, J. M., Torrent-Sucarrat, M.; Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields. ACS Catal., 2021, 11, 14467–14479. DOI: 10.1021/acscatal.1c04247

6. Besalú-Sala, P., Voityuk, A. A., Luis, J. M. and Solà, M.; Evaluation of Charge-transfer Rates in Fullerene-Based Donor-Acceptor Dyads with Different Density Functional Approximations. Phys. Chem. Chem. Phys., 2021, 23, 5376-5384. DOI: 10.1039/D0CP06510B

5. Besalú-Sala, P., Magallón, C., Costas, M., Company, A. and Luis, J. M.; Mechanistic Insights into the ortho-Defluorination-Hydroxylation of 2-Halophenolates Promoted by a Bis(µ-oxo)dicopper(III) Complex. Inorg. Chem., 2020, 59, 23, 17018-17027. DOI: 10.1021/acs.inorgchem.0c02246

4. Besalú-Sala, P., Luis, J. M., Solà, M.; Bingel-Hirsch Addition of Diethyl Bromomalonate to Ion-Encapsulated Fullerene M@C60 (M=Ø, Li+, Na+, K+, Mg+2, Ca+2 and Cl–). Chem. Eur. J., 2020, 26, 14481-14487. DOI: doi.org/10.1002/chem.202003208. Selected as 2020 Hot Article

3. Besalú-Sala, P., Sitkiewicz, S. P., Salvador, P., Matito, E., Luis, J. M.; A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities. Phys. Chem. Chem. Phys., 2020, 22, 11871-11880. DOI: doi.org/10.1039/D0CP01291B. Selected as 2020 Hot PCCP Article.

2. Chawla, M., Poater, A., Besalú-Sala, P., Kalra, K., Oliva, R., Cavallo, L.; Theoretical characterization of sulphur-to-selenium substitution in an emissive RNA alphabet: impact on H-bonding potential and photophysical properties. Phys. Chem. Chem. Phys., 2018, 20, 7676-85. DOI: doi.org/10.1039/c7cp07656h

1. Casals-Cruañas, E., González-Belman, O. F., Besalú-Sala, P., Nelson, D. J., Poater, A.; The preference for dual-gold(I) catalysis in the hydro(alkoxylation vs phenoxylation) of alkynes. Org. Biomol. Chem., 2017, 15, 6416-25. DOI: doi.org/10.1039/c7ob01457k