Surface hopping modeling of charge and energy transfer in active environments

Josene M. Toldo, Mariana T. do Casal, Elizete Ventura, Silmar A. do Monte and Mario Barbatti

Phys. Chem. Chem. Phys., 2023, 25, 8293
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Excited-state dynamics of cinnamate-based UV filters: bringing decay pathways to light by photoelectron velocity map imaging

Ivan Romanov, Wim Roeterdink, Yorrick Boeije, Hugo Maurer and Wybren Jan Buma

Phys. Chem. Chem. Phys., 2025, 27, 17959
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Molecular heaters: a green route to boosting crop yields?

Jack M. Woolley, Natercia D. N. Rodrigues, Josene M. Toldo, Benjamin Rioux, Chris Groves, Xandra Schrama, Jimmy Alarcan, Temitope T. Abiola, Matthieu M. Mention, Mariana T. do Casal, Simon E. Greenough, Marise Borja, Wybren J. Buma, Michael N. R. Ashfold, Albert Braeuning, Teun Munnik, Keara A. Franklin, Florent Allais, Mario Barbatti and Vasilios G. Stavros

Phys. Chem. Chem. Phys., 2025, 27, 7375
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Proton transfer induced excited-state aromaticity gain for chromophores with maximal Stokes shifts

Dong Xing, Florian Glöcklhofer and Felix Plasser

Chem. Sci., 2024, 15, 17918
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From a one-mode to a multi-mode understanding of conical intersection mediated ultrafast organic photochemical reactions

Yorrick Boeije and Massimo Olivucci

Chem. Soc. Rev., 2023, 52, 2643
DOI: 10.1039/D2CS00719C

A visible-light-driven molecular motor based on barbituric acid

Kim Kuntze, Daisy R. S. Pooler, Mariangela Di Donato, Michiel F. Hilbers, Pieter van der Meulen, Wybren Jan Buma, Arri Priimagi, Ben L. Feringa and Stefano Crespi

Chem. Sci., 2023, 14, 8458
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Using diketopyrrolopyrroles to stabilize double excitation and control internal conversion

Mariana T. do Casal, Josene M. Toldo, Felix Plasser and Mario Barbatti

Phys. Chem. Chem. Phys., 2022, 24, 23279
DOI: 10.1039/D2CP03533B

An expeditive and green chemo-enzymatic route to diester sinapoyl-l-malate analogues: sustainable bioinspired and biosourced UV filters and molecular heaters

Benjamin Rioux, Louis M. M. Mouterde, Jimmy Alarcan, Temitope T. Abiola, Matthias J. A. Vink, Jack M. Woolley, Aurélien A. M. Peru, Matthieu M. Mention, Fanny Brunissen, Giel Berden, Jos Oomens, Albert Braeuning, Vasilios G. Stavros and Florent Allais

Chem. Sci., 2023, 14, 13962
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Urocanic acid as a novel scaffold for next-gen nature-inspired sunscreens: I. electronic laser spectroscopy under isolated conditions

Jiayun Fan, Alexander K. Lemmens, Hans Sanders, Michiel Hilbers, Wim Roeterdink and Wybren Jan Buma

Phys. Chem. Chem. Phys., 2024, 26, 27270
DOI: 10.1039/D4CP02087A

Modeling the heating and cooling of a chromophore after photoexcitation

Elizete Ventura, Silmar Andrade do Monte, Mariana T. do Casal, Max Pinheiro, Josene Maria Toldo and Mario Barbatti

Phys. Chem. Chem. Phys., 2022, 24, 9403
DOI: 10.1039/D2CP00686C

Elucidating the photoprotective properties of natural UV screening agents: ZEKE–PFI spectroscopy of methyl sinapate

Jiayun Fan, Laura Finazzi and Wybren Jan Buma

Phys. Chem. Chem. Phys., 2022, 24, 3984
DOI: 10.1039/D1CP05958K

Excited state deactivation in phytochemical flavonoids: astragalin and kaempferol

Michael Hymas, Jacob Eller, Mohammad Salehi, Reza Omidyan, Stéphane Poigny and Vasilios G. Stavros

Phys. Chem. Chem. Phys., 2025, 27, 15895
DOI: 10.1039/D5CP01895A

Direct structural observation of ultrafast photoisomerization dynamics in sinapate esters

Temitope T. Abiola, Josene M. Toldo, Mariana T. do Casal, Amandine L. Flourat, Benjamin Rioux, Jack M. Woolley, Daniel Murdock, Florent Allais, Mario Barbatti and Vasilios G. Stavros

Commun Chem, 2022, 5
DOI: 10.1038/s42004-022-00757-6

From Biomass-Derived p-Hydroxycinnamic Acids to Novel Sustainable and Non-Toxic Phenolics-Based UV-Filters: A Multidisciplinary Journey

Benjamin Rioux, Jeanne Combes, Jack M. Woolley, Natércia d. N. Rodrigues, Matthieu M. Mention, Vasilios G. Stavros and Florent Allais

Front. Chem., 2022, 10
DOI: 10.3389/fchem.2022.886367

Spectroscopy and Excited-State Dynamics of Methyl Ferulate in Molecular Beams

Ivan Romanov, Yorrick Boeije, Josene M. Toldo, Marianna T. Do Casal, Mario Barbatti and Wybren Jan Buma

J. Phys. Chem. A, 2025, 129, 36
DOI: 10.1021/acs.jpca.4c05792

Probing the Hidden Photoisomerization of a Symmetric Phosphaalkene Switch

Rajesh Deka, Jorn D. Steen, Michiel F. Hilbers, Wim G. Roeterdink, Alessandro Iagatti, Ruisheng Xiong, Wybren Jan Buma, Mariangela Di Donato, Andreas Orthaber and Stefano Crespi

Angewandte Chemie, 2025, 137
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Structural Elucidation of Agrochemical Metabolic Transformation Products Based on Infrared Ion Spectroscopy to Improve In Silico Toxicity Assessment

Matthias J. A. Vink, Jimmy Alarcan, Jonathan Martens, Wybren Jan Buma, Albert Braeuning, Giel Berden and Jos Oomens

Chem. Res. Toxicol., 2024, 37, 81
DOI: 10.1021/acs.chemrestox.3c00316

Impacts of ultraviolet absorption by zinc oxide nanoparticle modifiers on asphalt aging

Ya-Ru Liu, Xin Tang, Qing Zeng and Jian-Ping Lai

Sci Rep, 2024, 14
DOI: 10.1038/s41598-024-70875-9

Discovery of 5-(3,4-dihydroxybenzylidene)-1,3-dimethylpyrimidine- 2,4,6(1H,3H,5H)-trione as a novel and effective cardioprotective agent via dual anti-inflammatory and anti-oxidative activities

Yang-Yang Shi, Bo Wei, Jing Zhou, Zhi-Li Yin, Fei Zhao, Ya-Jie Peng, Qing-Wen Yu, Xin-Lu Wang and Ya-Jing Chen

European Journal of Medicinal Chemistry, 2022, 244, 114848
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Probing the Hidden Photoisomerization of a Symmetric Phosphaalkene Switch

Rajesh Deka, Jorn D. Steen, Michiel F. Hilbers, Wim G. Roeterdink, Alessandro Iagatti, Ruisheng Xiong, Wybren Jan Buma, Mariangela Di Donato, Andreas Orthaber and Stefano Crespi

Angew Chem Int Ed, 2025, 64
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Investigating the Ultrafast Dynamics and Long-Term Photostability of an Isomer Pair, Usujirene and Palythene, from the Mycosporine-like Amino Acid Family

Abigail L. Whittock, Jack M. Woolley, Nazia Auckloo, Christophe Corre and Vasilios G. Stavros

Molecules, 2022, 27, 2272
DOI: 10.3390/molecules27072272

Insight into the Photodynamics of Photostabilizer Molecules

Temitope T. Abiola, Benjamin Rioux, Sharanjit Johal, Matthieu M. Mention, Fanny Brunissen, Jack M. Woolley, Florent Allais and Vasilios G. Stavros

J. Phys. Chem. A, 2022, 126, 8388
DOI: 10.1021/acs.jpca.2c05580

Characterization of Solar Radiation-Induced Degradation Products of the Plant Sunscreen Sinapoyl Malate

Matthias J. A. Vink, John J. Schermer, Jonathan Martens, Wybren Jan Buma, Giel Berden and Jos Oomens

ACS Agric. Sci. Technol., 2023, 3, 171
DOI: 10.1021/acsagscitech.2c00279

L‐proline‐based DES in Knoevenagel synthesis of arylidene rhodanines, thiazolidine‐2,4‐diones, and barbituric derivatives

Stéphanie Hesse, Jasmine Hertzog and Sandrine Rup‐Jacques

Journal of Heterocyclic Chem, 2024, 61, 1015
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A Multipronged Bioengineering, Spectroscopic and Theoretical Approach in Unravelling the Excited-State Dynamics of the Archetype Mycosporine Amino Acid

Michael Hymas, Sopida Wongwas, Simin Roshan, Abigail L. Whittock, Christophe Corre, Reza Omidyan and Vasilios G. Stavros

J. Phys. Chem. Lett., 2024, 15, 7424
DOI: 10.1021/acs.jpclett.4c01254

Understanding the Impact of Symmetrical Substitution on the Photodynamics of Sinapate Esters Using Gas-Phase Ultrafast Spectroscopy

Jack Dalton, Josene M. Toldo, Florent Allais, Mario Barbatti and Vasilios G. Stavros

J. Phys. Chem. Lett., 2023, 14, 8771
DOI: 10.1021/acs.jpclett.3c02134

Study of Photoselectivity in Linear Conjugated Chromophores Using the XMS-CASPT2 Method

Saumik Sen and Xavier Deupi

ACS Phys. Chem Au, 2024, 4, 736
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Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics

Rafael Souza Mattos, Saikat Mukherjee and Mario Barbatti

J. Chem. Theory Comput., 2025, 21, 2189
DOI: 10.1021/acs.jctc.4c01697

Intramolecular Phosphine-Promoted Knoevenagel Based Redox-Reaction

Niklas Feuge, Jan C. Namyslo, Dieter E. Kaufmann and René Wilhelm

Molecules, 2022, 27, 4875
DOI: 10.3390/molecules27154875

Theoretical Insights into the Ultrafast Deactivation Mechanism and Photostability of a Natural Sunscreen System: Mycosporine Glycine

Reza Omidyan, Leila Shahrokh, Abigail L. Whittock and Vasilios G. Stavros

J. Phys. Chem. A, 2023, 127, 4880
DOI: 10.1021/acs.jpca.3c02360