Results: 4
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.2c01212Keywords: 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.3c00674Keywords: 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.1c04247Keywords: Catalysis, Computational chemistry, Density Functional Theory, Nonlinear optical properties, 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/D0CP01291BKeywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy