Improved FRET model (2026)
Our paper on Fluorescence resonance energy transfer (FRET) was highlighted in the Journal of Materials Chemistry A HOT Papers collection. The estimates of the orientation factor <κ²> for two widely used nonfullerene acceptors, IT-4F and Y6, were improved with a novel multiscale computational strategy that combines molecular dynamics simulations and density functional theory.
Positron bonding of neutral berylium dimers (2025)
Our paper on the positron bonded berylium dimer was selected for the themed collections 2025 ChemSci Pick of the Week, 2025 Chemical Science HOT Article, and 15th anniversary: Chemical Science community collection. Our work points out the stabilization of the neutral and non-polar berylium dimer by positron attachment. The novel mechanism for positron bonding was also on 2025 Chemical Science Covers.
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.
Two-center three-positron bonds (2022)
Our paper on three-center two-positron bonds was highlighted on the themed collection Celebrating Latin American Chemistry of Chemical Science. The electron defficient bonds in trihydrogen and trilithium cations now have positronic counterparts.
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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