Highlights & news about our research

Excited state properties of non-fullerene acceptors (2024)

Our paper on the DTP-IC-4Ph molecule, a non-fullerene electron acceptor considered for organic photovoltaics, was selected for the themed collection 2024 PCCP HOT Articles. Our work investigates the importance of tuning of the long-range parameter in LC-TD-DFTB calculations and averaging the absorption spectrum over the Franck-Condon region. The impact of the alkyl side chains on excited-state charge delocalization is also pointed out.

Fragmentation of CoQ0 and CoQ0H2 (2022)

Our paper on electron interactions with precursors of the coenzyme Q10 (CoQ10) was highlighted on the front cover of ChemPhysChem. Despite the structural similarity of the precursors, which would be relevant to cell respiration, the electron-induced dissociation pathways are remarkbly different.

Covalent Bonds in Positron Dihalides (2019)

Our paper was highlighted by the editorial board of Chemical Science in the 2019 ChemSci Pick of the Week collection. Even the RSC news magazine Chemistry World dedicated an article to the new members of the exotic molecules group. The Brazilian Physical Society also highlighted the formation of stable dihalides by positronic bonding (in Portuguese).

Binding Matter with Antimatter (2018)

Our paper published in Angewandte Chemie pointed out that two hydride anions can be bound by a positronic covalent bond. The news about the exotic bonding was in Jornal da USP (in Portuguese) and the Agencia de Noticias UNAL (in Spanish).

Thiouracil (2014)

One of the research lines of our group is concerned with molecular-level processes of potential relevance for cancer treatment. The paper on 2-thiouracil, considered as a radiosensitizing drug, has earned a prize for our co-author, Prof. Janina Kopyra (Siedlce University, Poland). She was awarded the Radiation Chemistry and Photochemistry Prize (2016) from the Radiation Research Society of Poland. Congrats!

Positron scattering by formaldehyde (2011)

The relevance of positron-molecule interactions for biological and medical sciences has been acknowledged in the last decades. Our paper on positron-formaldehyde scattering was selected a Highlight of 2011 by the editorial board of the Journal of Physics B. The work also deserved a comment from Europhysics News.

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