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Results: 12

Cristina Castanyer, Çetin Çelik, Albert Artigas, Anna Roglans, Anna Pla Quintana, AntonJ Stasyuk, Yoko Yamakoshi, Miquel Solà
Enhancement of photoinduced reactive oxygen species generation in open-cage fullerenes
Chem. Sci., 2025, 16, 2673-2681
DOI: 10.1039/D4SC05428H
OpenAccess: Link
Keywords: Electron and energy transfer, Excited states, Joint Exp-Comp, Reaction mechanisms, Spin states

Louis Van Nyvel, Mercedes Alonso, Miquel Solà
Effect of size, charge, and spin state on Hückel and Baird aromaticity in [N ]annulenes
Chem. Sci., 2025, 16, 5613-5622
DOI: 10.1039/D4SC08225G
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Lukas Naimovicius, Manvydas Dapkevičius, Edvinas Radiunas, Mila Miroshnichenko, Gediminas Kreiza, Carles Alcaide, Paulius Baronas, Yoichi Sasaki, Nobuhiro Yanai, Nobuo Kimizuka, Andrew Brian Pun, Miquel Solà, Pankaj Bharmoria, Karolis Kazlauskas, Kasper Moth-Poulsen
Enhancing the Statistical Probability Factor in Triplet-Triplet Annihiltaion Photon Upconversion via TIPS Functionalization
Chem. Sci., 2025, [], ASAP-
DOI: 10.1039/d5sc05248c
OpenAccess: Link
Keywords: Excited states, Joint Exp-Comp, Non-covalent interactions, Photovoltaic materials, Spin states

Iqra Sarfraz, Anna Roglans, Albert Artigas, Miquel Solà
Exploring the Impact of Topological Variations on the Stability of the Ground Singlet and Lowest‐Lying Triplet States of Catacondensed Hexabenzenoids
Eur J Org Chem, 2025, [], e202500376
DOI: 10.1002/ejoc.202500376
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Rudraditya Sarkar, Carmelo Naim, Karan Ahmadzadeh, Robert Zaleśny, Denis Jacquemin, Josep M. Luis
Simulations of Two-Photon Absorption Spectra of Fluorescent Dyes: The Impact of Non-Condon Effects
J. Chem. Theory Comput., 2025, 21, 3587-3599
DOI: 10.1021/acs.jctc.4c01545
OpenAccess: Link
Keywords: Excited states, Method development, Nonlinear optical properties, Spectroscopy

Alex Iglesias-Reguant, Izabela Barańska, Damian Plażuk, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski
Isoelectronic Push–Pull Fluorescent Difluoroborates: Halogen Bonding and Photophysical Properties
J. Org. Chem., 2025, 90, 2790-2799
DOI: 10.1021/acs.joc.4c03077
OpenAccess: Link
Keywords: Computational chemistry, Excited states, Non-covalent interactions, Spectroscopy

Nathalie Proos Vedin, Josene M. Toldo, Sílvia Escayola, Slavko Radenković, Miquel Solà, Henrik Ottosson
Toward a Systematics for the Lowest Excited States of Heteroaromatics Enabled via Cyclic π-Conjugated Carbenes and Heteroelement Analogues
J. Org. Chem., 2025, 28, 9743–9756
10.1021/acs.joc.5c00578
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Anushree Dutta, Alex Iglesias-Reguant, Josep M. Luis, Ramprasad Misra, Nabanita Deb
Tailoring Spectral Response and First Hyperpolarizability of Aryl-Substituted BODIPY-Based ‘Push–Pull’ Chromophores: Influence of Medium and Structural Modifications
J. Phys. Chem. A, 2025, 129, 5427-5437
DOI: 10.1021/acs.jpca.5c00383
OpenAccess: Link
Keywords: Computational chemistry, Electron and energy transfer, Excited states, Nonlinear optical properties, Spectroscopy

Nicola Ferrara, Germano Giuliani, Marios Maimaris, Salvatore Prioli, Madushanka Manathunga, Lluís Blancafort, Jérémie Léonard, Andrea Cappelli, Massimo Olivucci, Marco Paolino
Design, Synthesis, and Characterization of pH-Resettable Photoswitches Mimicking the GFP Fluorophore Structure
J. Phys. Chem. B, 2025, 129, 2845-2855
DOI: 10.1021/acs.jpcb.4c07003
OpenAccess: –
Keywords: Computational chemistry, Excited states, Reaction mechanisms

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
Photophysical and Photochemical Features of Lysine Derivatives Bearing Two Triphenylaminocinnamic-Based Fluorophores
J. Phys. Chem. B, 2025, 129, 3928-3937
DOI: 10.1021/acs.jpcb.5c01032
OpenAccess: –
Keywords: Computational chemistry, Excited states