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Publications
Results: 39
Sebastian P. Sitkiewicz, RubénR. Ferradás, Eloy Ramos-Cordoba, Robert Zaleśny, Eduard Matito, Josep M. Luis
Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?
J. Chem. Theory Comput., 2024, 20, 3144-3153
DOI: 10.1021/acs.jctc.3c01339Keywords: Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy
Elizaveta F. Petrusevich, Heribert Reis, Borys Ośmiałowski, Denis Jacquemin, Josep M. Luis, Robert Zaleśny
One- and two-photon absorption spectra of organoboron complexes: vibronic and environmental effects
Phys. Chem. Chem. Phys., 2024, 26, 13239-13250
DOI: 10.1039/D4CP01089BKeywords: Computational chemistry, Excited states, Joint Exp-Comp, Nonlinear optical properties, Spectroscopy
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
Sebastian P. Sitkiewicz, Robert Zaleśny, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito
How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?
J. Phys. Chem. Lett., 2022, 13, 5963-5968
DOI: 10.1021/acs.jpclett.2c01278Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy
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
Jordi Poater, Juliane Heitkämper, Albert Poater, Valérie Maraval, Remi Chauvin
Zwitterionic Aromaticity on Azulene Extrapolated tocarbo ‐Azulene
Eur. J. Org. Chem., 2021, 2021, 6450-6458
DOI: 10.1002/ejoc.202101228Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Nonlinear optical properties
Marc Montilla, Josep M. Luis, Pedro Salvador
Origin-Independent Decomposition of the Static Polarizability
J. Chem. Theory Comput., 2021, 17, 1098-1105
DOI: 10.1021/acs.jctc.0c00926Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Real-space analysis
Borys Ośmiałowski, Elizaveta F. Petrusevich, Katarzyna C. Nawrot, Bartłomiej K. Paszkiewicz, Marcin Nyk, Judyta Zielak, Beata Jȩdrzejewska, Josep M. Luis, Denis Jacquemin, Robert Zaleśny
Tailoring the nonlinear absorption of fluorescent dyes by substitution at a boron center
J. Mater. Chem. C, 2021, 9, 6225-6233
DOI: 10.1039/D1TC00062DKeywords: Ab initio theory, Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy
Sebastian P. Sitkiewicz, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito
How Many Electrons Does a Molecular Electride Hold?
J. Phys. Chem. A, 2021, 125, 4819-4835
DOI: 10.1021/acs.jpca.1c02760Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Nonlinear optical properties, Real-space analysis