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2025

Exploring the Impact of Topological Variations on the Stability of the Ground Singlet and Lowest‐Lying Triplet States of Catacondensed Hexabenzenoids

Authors: Iqra Sarfraz, Anna Roglans, Albert Artigas, Miquel Solà

European Journal of Organic Chemistry, 2025, 28, 30

DOI: 10.1002/ejoc.202500376

Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Toward a Systematics for the Lowest Excited States of Heteroaromatics Enabled via Cyclic π-Conjugated Carbenes and Heteroelement Analogues

Authors: Nathalie Proos Vedin, Josene M. Toldo, Sílvia Escayola, Slavko Radenković, Miquel Solà, Henrik Ottosson

The Journal of Organic Chemistry, 2025, 90, 28, 9743-9756

DOI: 10.1021/acs.joc.5c00578

Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

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

Photophysical and Photochemical Features of Lysine Derivatives Bearing Two Triphenylaminocinnamic-Based Fluorophores

Authors: Mario Saletti, Marco Paolino, Jacopo Venditti, Gianluca Giorgi, Claudia Bonechi, Alessandro Donati, Claudio Rossi, Germano Giuliani, Antonella Caterina Boccia, Chiara Botta, Lluís Blancafort, Andrea Cappelli

The Journal of Physical Chemistry B, 2025, 129, 15, 3928-3937

DOI: 10.1021/acs.jpcb.5c01032

Keywords: Computational chemistry, Excited states

Design, Synthesis, and Characterization of pH-Resettable Photoswitches Mimicking the GFP Fluorophore Structure

Authors: Nicola Ferrara, Germano Giuliani, Marios Maimaris, Salvatore Prioli, Madushanka Manathunga, Lluís Blancafort, Jérémie Léonard, Andrea Cappelli, Massimo Olivucci, Marco Paolino

The Journal of Physical Chemistry B, 2025, 129, 11, 2845-2855

DOI: 10.1021/acs.jpcb.4c07003

Keywords: Computational chemistry, Excited states, Reaction mechanisms

Isoelectronic Push–Pull Fluorescent Difluoroborates: Halogen Bonding and Photophysical Properties

Authors: Alex Iglesias-Reguant, Izabela Barańska, Damian Plażuk, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski

The Journal of Organic Chemistry, 2025, 90, 7, 2790-2799

DOI: 10.1021/acs.joc.4c03077

Keywords: Computational chemistry, Excited states, Non-covalent interactions, Spectroscopy

Enhancement of photoinduced reactive oxygen species generation in open-cage fullerenes

Authors: Cristina Castanyer, Çetin Çelik, Albert Artigas, Anna Roglans, Anna Pla-Quintana, Anton J. Stasyuk, Yoko Yamakoshi, Miquel Solà

Chemical Science, 2025, 16, 6, 2673-2681

DOI: 10.1039/d4sc05428h

Keywords: Electron and energy transfer, Excited states, Joint Exp-Comp, Reaction mechanisms, Spin states

2024

Photoinduced electron transfer in host–guest complexes of double nanohoops

Authors: O. A. Stasyuk, A. J. Stasyuk, M. Solà, A. A. Voityuk

Journal of Nanostructure in Chemistry, 2024, 14, 4, 293-306

DOI: 10.1007/s40097-022-00518-w

Keywords: Electron and energy transfer, Excited states, Fullerenes, Photovoltaic materials, Supramolecular chemistry

From Stilbenes to carbo‐Stilbenes: an Encouraging Prospect

Authors: Chongwei Zhu, Alix Saquet, Valérie Maraval, Christian Bijani, Xiuling Cui, Albert Poater, Remi Chauvin

Chemistry – A European Journal, 2024, 30, 26

DOI: 10.1002/chem.202400451

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Excited states

Matrix Effect on Singlet Oxygen Generation Using Methylene Blue as Photosensitizer

Authors: Jianan Xu, Laurent Bonneviot, Yannick Guari, Cyrille Monnereau, Kun Zhang, Albert Poater, Montserrat Rodríguez-Pizarro, Belén Albela

Inorganics, 2024, 12, 6, 155

DOI: 10.3390/inorganics12060155

Keywords: Chemical bonding, Computational chemistry, Excited states, Sustainable catalysis

Blue‐Light Induced Iron‐Catalyzed Synthesis of γ,δ‐Unsaturated Ketones

Authors: Nicolas Joly, Alessandro Colella, Monique‐Edwige Mendy, Mbaye Diagne Mbaye, Sylvain Gaillard, Albert Poater, Jean‐Luc Renaud

ChemSusChem, 2024, 17, 7

DOI: 10.1002/cssc.202301472

Keywords: Excited states, Organometallics, Reaction mechanisms, Sustainable catalysis

Unveiling the Reaction Mechanisms of the Synthesis and the Excited State Intramolecular Proton Transfer of 2‐(2′‐hydroxyphenyl)imidazo[1,2‐a]pyridine

Authors: Roger Monreal‐Corona, Anton J. Stasyuk, Miquel Solà, Anna Pla‐Quintana, Albert Poater

ChemPhysChem, 2024, 25, 8

DOI: 10.1002/cphc.202400069

Keywords: Aromaticity, Excited states, Reaction mechanisms

A Facile Access to Green Fluorescent Albumin Derivatives

Authors: Mario Saletti, Marco Paolino, Jacopo Venditti, Claudia Bonechi, Germano Giuliani, Stefania Lamponi, Giusy Tassone, Antonella Boccia, Chiara Botta, Lluís Blancafort, Federica Poggialini, Chiara Vagaggini, Andrea Cappelli

ChemBioChem, 2024, 25, 8

DOI: 10.1002/cbic.202300862

Keywords: Biomolecules and biomaterials, Computational chemistry, Excited states

Photoinduced Selective B–H Activation of nido-Carboranes

Authors: Shengwen Xu, Hongjian Zhang, Jingkai Xu, Weiqun Suo, Chang-Sheng Lu, Deshuang Tu, Xingwei Guo, Jordi Poater, Miquel Solà, Hong Yan

Journal of the American Chemical Society, 2024, 146, 11, 7791-7802

DOI: 10.1021/jacs.4c00550

Keywords: Aromaticity, Electron and energy transfer, Excited states, Joint Exp-Comp, Reaction mechanisms

Investigating Excited States and Absorption Spectra of the Poly-cyclopenta-dithiophene-benzothiadiazole Oligomers (Poly-CPDTBT)—A Theoretical Study

Authors: Jun Wang, Yuting Huang, Yajing Wang, Bo Durbeej, Lluís Blancafort

Molecules, 2024, 29, 22, 5348

DOI: 10.3390/molecules29225348

Keywords: Computational chemistry, Electron and energy transfer, Excited states, Photovoltaic materials

Photoinduced Electron Transfer in Inclusion Complexes of Carbon Nanohoops

Authors: Olga A. Stasyuk, Alexander A. Voityuk, Anton J. Stasyuk, Miquel Solà

Accounts of Chemical Research, 2024, 57, 1, 37-46

DOI: 10.1021/acs.accounts.3c00488

Keywords: Aromaticity, Electron and energy transfer, Excited states, Photovoltaic materials, Supramolecular chemistry

Designing potentially singlet fission materials with an anti-Kasha behaviour

Authors: Ricardo Pino-Rios, Rodrigo Báez-Grez, Dariusz W. Szczepanik, Miquel Solá

Physical Chemistry Chemical Physics, 2024, 26, 21, 15386-15392

DOI: 10.1039/d4cp01284d

Keywords: Aromaticity, Chemical bonding, Excited states, Photovoltaic materials, Spin states

Aromaticity: Types, Rules, and Quantification

Authors: Miquel Solà

Comprehensive Computational Chemistry, 2024, 189-209

DOI: 10.1016/b978-0-12-821978-2.00061-1

Keywords: Aromaticity, Chemical bonding, Excited states

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

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