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Results: 6

Carmelo Naim, Pau Besalú-Sala, Robert Zaleśny, Josep M. Luis, Frédéric Castet, Eduard Matito
Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?
J. Chem. Theory Comput., 2023, 19, 1753-1764
DOI: 10.1021/acs.jctc.2c01212
OpenAccess: Link
Keywords: Computational chemistry, Nonlinear optical properties, Spectroscopy

Pau Besalú-Sala, Fabien Bruneval, ÁngelJosé Pérez-Jiménez, JuanCarlos Sancho-García, Mauricio Rodríguez-Mayorga
RPA, an Accurate and Fast Method for the Computation of Static Nonlinear Optical Properties
J. Chem. Theory Comput., 2023, 19, 6062-6069
DOI: 10.1021/acs.jctc.3c00674
OpenAccess: –
Keywords: Computational chemistry, Method development, Nonlinear optical properties

Pau Besalú-Sala, Miquel Solà, JosepM. Luis, Miquel Torrent-Sucarrat
Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields
ACS Catal., 2021, 1, 14467-14479
DOI: 10.1021/acscatal.1c04247
OpenAccess: Link
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Nonlinear optical properties, Reaction mechanisms

Pau Besalú-Sala, Josep M. Luis, Miquel Solà
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: 10.1002/chem.202003208
OpenAccess: –
Keywords: Computational chemistry, Cycloaddition, Endohedral fullerenes, Fullerenes, Reaction mechanisms

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
OpenAccess: Link
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
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Molecular similarity

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