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Results: 3

Pau Besalú-Sala, Sebastian P. Sitkiewicz, Pedro Salvador, Eduard Matito, Josep M. Luis
A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities
Phys. Chem. Chem. Phys., 2020, 22, 11871-11880
DOI: 10.1039/D0CP01291B
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Mohit Chawla, Albert Poater, Pau Besalú-Sala, Kanav Kalra, Romina Oliva, Luigi Cavallo
Theoretical characterization of sulfur-to-selenium substitution in an emissive RNA alphabet: impact on H-bonding potential and photophysical properties
Phys. Chem. Chem. Phys., 2018, 20, 7676-7685
DOI: 10.1039/C7CP07656H
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Molecular similarity

Èric Casals-Cruañas, Oscar F. González-Belman, Pau Besalú-Sala, David J. Nelson, Albert Poater
The preference for dual-gold(I) catalysis in the hydro(alkoxylation vs. phenoxylation) of alkynes
Org. Biomol. Chem., 2017, 15, 6416-6425
DOI: 10.1039/C7OB01457K

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