Faculty/Unit/Organizational unit: Faculty of Chemistry/ Wroclaw University of Science and Technology

Photoinduced electron transfer (PET) lies at the heart of energy conversion from light into chemical reactions. It governs a variety of biological processes including DNA damage and repair and biological photosynthesis. Quantifying PET rates and optimizing them is also crucial for selective photoredox catalysis. However, commonly used rate theories break down for PET operating in the strong coupling and nonequilibrium regimes, while excited-state dynamics simulations are computationally demanding and require complex analysis to extract PET times. Here, we employed surface-hopping nonadiabatic excited-state dynamics simulations and statistical rate theories to characterize ultrafast PET in a dimer of stacked adenine nucleobases. We show that the widely used classical Marcus Theory and Fermi’s Golden Rule fail to describe ultrafast PET or even reproduce qualitative rate trends. Instead, we propose a chromophore-localized variant of nonadiabatic Rice–Rampsperger–Kassel–Marcus (NA-RRKM) theory, which yields PET timescales that are in excellent agreement with excited-state dynamics simulations.

We performed classical molecular dynamics simulations for DNA self-replication on an RNA template with phosphoroimidazole activation. We demonstrate that the RNA template imposes A-type helicity on th...

The quinol–enedione rearrangement enables the synthesis of 2-cyclohexene-1,4-diones from readily available para-quinol substrates. Building on sporadic early reports of this transformation, we have op...

Bold claims of ‘biosignature’ molecules trigger an outpouring of scepticism.

Charge separation is one of the most common consequences of the absorption of UV light by DNA. Recently, it has been shown that this process can enable efficient self-repair of cyclobutane pyrimidine ...

The breakneck pace and devastating impact of the administration’s policy changes has shocked researchers.

Online congress discussing state of the art computational chemistry

Quantum chemists from the Wrocław University of Science and Technology have described the principles of a completely new class of chemical reactions. It was discovered during research on the formation...

Practical advice helped this international scientist figure out her post-Ph.D. direction

Advancements in DFT over the past three decades have been driven by extensive benchmarking studies. This review outlines best practices in database generation, offering guidance on key methodological...

We introduce PyConSolv, a freely available Python package that automates the generation of conformers of metal- and nonmetal-containing complexes in explicit solvent, through classical molecular dynam...

Dekadami mówiono nam, że nie wypada, że nie jesteśmy górnikami, byśmy wychodzili na ulice. Skończyło się tak, że górnicy wywalczyli swoje kosztem wszystkich obywateli, tymczasem nasze postulaty, gdyby...

Applications are now open. The Leverhulme Centre for Life in the Universe and the University of Cambridge are committed to widening participation in postgraduate students at the University of Cambridg...

Using ab initio molecular dynamics and excited-state calculations we demonstrate that the formation of chalcogen bonds between hydrosulfide anions and an organic heteroaromatic chromophore containing...