A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities P Besalú-Sala, SP Sitkiewicz, P Salvador, E Matito, JM Luis Physical Chemistry Chemical Physics 22 (21), 11871-11880, 2020 | 35 | 2020 |
Theoretical characterization of sulfur-to-selenium substitution in an emissive RNA alphabet: impact on H-bonding potential and photophysical properties M Chawla, A Poater, P Besalú-Sala, K Kalra, R Oliva, L Cavallo Physical Chemistry Chemical Physics 20 (11), 7676-7685, 2018 | 20 | 2018 |
The preference for dual-gold (I) catalysis in the hydro (alkoxylation vs. phenoxylation) of alkynes È Casals-Cruañas, OF González-Belman, P Besalú-Sala, DJ Nelson, ... Organic & Biomolecular Chemistry 15 (30), 6416-6425, 2017 | 20 | 2017 |
Evaluation of charge-transfer rates in fullerene-based donor–acceptor dyads with different density functional approximations P Besalú-Sala, AA Voityuk, JM Luis, M Sola Physical Chemistry Chemical Physics 23 (9), 5376-5384, 2021 | 19 | 2021 |
Mechanistic Insights into the ortho-Defluorination-Hydroxylation of 2-Halophenolates Promoted by a Bis(μ-oxo)dicopper(III) Complex P Besalu-Sala, C Magallon, M Costas, A Company, JM Luis Inorganic Chemistry 59 (23), 17018-17027, 2020 | 9 | 2020 |
Bingel–Hirsch Addition of Diethyl Bromomalonate to Ion‐Encapsulated Fullerenes M@C60 (M=Ø, Li+, Na+, K+, Mg2+, Ca2+, and Cl−) P Besalú‐Sala, JM Luis, M Sola Chemistry–A European Journal 26 (63), 14481-14487, 2020 | 5 | 2020 |
Nou funcional de la densitat per al càlcul de segones hiperpolaritzabilitats P Besalú-Sala, P Salvador, E Matito, JM Luis Revista de la Societat Catalana de Química, 32-37, 2020 | | 2020 |