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2025

Tailoring Spectral Response and First Hyperpolarizability of Aryl-Substituted BODIPY-Based ‘Push–Pull’ Chromophores: Influence of Medium and Structural Modifications

Authors: Anushree Dutta, Alex Iglesias-Reguant, Josep M. Luis, Ramprasad Misra, Nabanita Deb

The Journal of Physical Chemistry A, 2025, 129, 25, 5427-5437

DOI: 10.1021/acs.jpca.5c00383

Keywords: Computational chemistry, Electron and energy transfer, Excited states, Nonlinear optical properties, Spectroscopy

Simulations of Two-Photon Absorption Spectra of Fluorescent Dyes: The Impact of Non-Condon Effects

Authors: Rudraditya Sarkar, Carmelo Naim, Karan Ahmadzadeh, Robert Zaleśny, Denis Jacquemin, Josep M. Luis

Journal of Chemical Theory and Computation, 2025, 21, 7, 3587-3599

DOI: 10.1021/acs.jctc.4c01545

Keywords: Excited states, Method development, Nonlinear optical properties, Spectroscopy

2024

Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?

Authors: Sebastian P. Sitkiewicz, Rubén R. Ferradás, Eloy Ramos-Cordoba, Robert Zaleśny, Eduard Matito, Josep M. Luis

Journal of Chemical Theory and Computation, 2024, 20, 8, 3144-3153

DOI: 10.1021/acs.jctc.3c01339

Keywords: Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

One- and two-photon absorption spectra of organoboron complexes: vibronic and environmental effects

Authors: Elizaveta F. Petrusevich, Heribert Reis, Borys Ośmiałowski, Denis Jacquemin, Josep M. Luis, Robert Zaleśny

Physical Chemistry Chemical Physics, 2024, 26, 17, 13239-13250

DOI: 10.1039/d4cp01089b

Keywords: Computational chemistry, Excited states, Joint Exp-Comp, Nonlinear optical properties, Spectroscopy

2023

Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?

Authors: Carmelo Naim, Pau Besalú-Sala, Robert Zaleśny, Josep M. Luis, Frédéric Castet, Eduard Matito

Journal of Chemical Theory and Computation, 2023, 19, 6, 1753-1764

DOI: 10.1021/acs.jctc.2c01212

Keywords: Computational chemistry, Nonlinear optical properties, Spectroscopy

2022

How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?

Authors: Sebastian P. Sitkiewicz, Robert Zaleśny, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito

The Journal of Physical Chemistry Letters, 2022, 13, 25, 5963-5968

DOI: 10.1021/acs.jpclett.2c01278

Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

2021

How Many Electrons Does a Molecular Electride Hold?

Authors: Sebastian P. Sitkiewicz, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito

The Journal of Physical Chemistry A, 2021, 125, 22, 4819-4835

DOI: 10.1021/acs.jpca.1c02760

Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Nonlinear optical properties, Real-space analysis

Origin-Independent Decomposition of the Static Polarizability

Authors: Marc Montilla, Josep M. Luis, Pedro Salvador

Journal of Chemical Theory and Computation, 2021, 17, 2, 1098-1105

DOI: 10.1021/acs.jctc.0c00926

Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Real-space analysis

Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields

Authors: Pau Besalú-Sala, Miquel Solà, Josep M. Luis, Miquel Torrent-Sucarrat

ACS Catalysis, 2021, 11, 23, 14467-14479

DOI: 10.1021/acscatal.1c04247

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Nonlinear optical properties, Reaction mechanisms

Zwitterionic Aromaticity on Azulene Extrapolated to carbo‐Azulene

Authors: Jordi Poater, Juliane Heitkämper, Albert Poater, Valérie Maraval, Remi Chauvin

European Journal of Organic Chemistry, 2021, 2021, 46, 6450-6458

DOI: 10.1002/ejoc.202101228

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Nonlinear optical properties

Tailoring the nonlinear absorption of fluorescent dyes by substitution at a boron center

Authors: Borys Ośmiałowski, Elizaveta F. Petrusevich, Katarzyna C. Nawrot, Bartłomiej K. Paszkiewicz, Marcin Nyk, Judyta Zielak, Beata Jȩdrzejewska, Josep M. Luis, Denis Jacquemin, Robert Zaleśny

Journal of Materials Chemistry C, 2021, 9, 19, 6225-6233

DOI: 10.1039/d1tc00062d

Keywords: Ab initio theory, Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy

2020

Controlling Two-Photon Action Cross Section by Changing a Single Heteroatom Position in Fluorescent Dyes

Authors: Borys Ośmiałowski, Elizaveta F. Petrusevich, Magda A. Antoniak, Izabela Grela, Mohammed A. Bin Jassar, Marcin Nyk, Josep M. Luis, Beata Jędrzejewska, Robert Zaleśny, Denis Jacquemin

The Journal of Physical Chemistry Letters, 2020, 11, 15, 5920-5925

DOI: 10.1021/acs.jpclett.0c01438

Keywords: Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy

A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities

Authors: Pau Besalú-Sala, Sebastian P. Sitkiewicz, Pedro Salvador, Eduard Matito, Josep M. Luis

Physical Chemistry Chemical Physics, 2020, 22, 21, 11871-11880

DOI: 10.1039/d0cp01291b

Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems

Authors: Miroslav Medved', Alex Iglesias-Reguant, Heribert Reis, Robert W. Góra, Josep M. Luis, Robert Zaleśny

Physical Chemistry Chemical Physics, 2020, 22, 7, 4225-4234

DOI: 10.1039/c9cp06620a

Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

2019

Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes

Authors: Robert Zaleśny, Miroslav Medved’, Sebastian P. Sitkiewicz, Eduard Matito, Josep M. Luis

Journal of Chemical Theory and Computation, 2019, 15, 6, 3570-3579

DOI: 10.1021/acs.jctc.9b00139

Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Partition of optical properties into orbital contributions

Authors: Sebastian P. Sitkiewicz, Mauricio Rodríguez-Mayorga, Josep M. Luis, Eduard Matito

Physical Chemistry Chemical Physics, 2019, 21, 28, 15380-15391

DOI: 10.1039/c9cp02662b

Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Nonlinear optical response of endohedral all-metal electride cages 2e−Mg2+(M@E12)2−Ca2+(M = Ni, Pd, and Pt; E = Ge, Sn, and Pb)

Authors: Hui-Min He, Josep M. Luis, Wei-Hong Chen, Dan Yu, Ying Li, Di Wu, Wei-Ming Sun, Zhi-Ru Li

Journal of Materials Chemistry C, 2019, 7, 3, 645-653

DOI: 10.1039/c8tc05647a

Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

2018

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems

Authors: Robert Zaleśny, Miroslav Medved’, Robert W. Góra, Heribert Reis, Josep M. Luis

Physical Chemistry Chemical Physics, 2018, 20, 30, 19841-19849

DOI: 10.1039/c8cp02967a

Keywords: Ab initio theory, Catalysis, Computational chemistry, Density Functional Theory, Nonlinear optical properties

2017

Design of Hückel–Möbius Topological Switches with High Nonlinear Optical Properties

Authors: Miquel Torrent-Sucarrat, Sara Navarro, Enrique Marcos, Josep M. Anglada, Josep M. Luis

The Journal of Physical Chemistry C, 2017, 121, 35, 19348-19357

DOI: 10.1021/acs.jpcc.7b05900

Keywords: Aromaticity, Computational chemistry, Density Functional Theory, Nonlinear optical properties

Vibrational nonlinear optical properties of spatially confined weakly bound complexes

Authors: Robert Zaleśny, Marta Chołuj, Justyna Kozłowska, Wojciech Bartkowiak, Josep M. Luis

Physical Chemistry Chemical Physics, 2017, 19, 35, 24276-24283

DOI: 10.1039/c7cp04259k

Keywords: Computational chemistry, Confined space, Method development, Nonlinear optical properties

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