FROM THE LAB
With Anna Sobolewska and colleagues, we examine how solvent polarity changes the thermal return of a light-generated merocyanine to its closed spiropyran form.
Read article : Publications from 2025: solvent effects on nitrospiropyran photochromismOur collaboration with Kamila Łupińska and colleagues combines optical measurements and quantum-chemical calculations to study photoswitching in donor–π–acceptor dyes.
Read article : Publications from 2025: optical photoswitching in TCF dyesIn our recent paper that hit the cover of Journal of Computational Chemistry, a general method for effective one‐electron potentials (EOPs) based elimination of electron repulsion integrals is presented, that is tuned…
Read article : Ab initio effective one‐electron potential operators for elimination of electron repulsion integralsZapraszam do wysłuchania podkastu audycji Dr. Łukasza Badowskiego “Z innej planety”, w której rozmawialiśmy o wnioskach płynących z artykułu na temat wspólnego pochodzenia RNA i DNA, który ukazał się niedawno w Nature…
Read article : RNA czy DNA – czy to właściwe pytanie?I invite you to listen to the podcast of RDC radio broadcast “From another planet” hosted by Dr. Łukasz Badowski, in which we talked about the conclusions of our article on the…
Read article : RNA or DNA – is that really the right question?Ciemne stany nπ* odgrywają znaczącą rolę w destrukcyjnej fotochemii pirymidynowych zasad kwasów nukleinowych. Na podstawie obliczeń kwantowo-chemicznych wykazujemy, że charakterystyczny schemat wiązania wodorowego pary zasad guanina-cytozyna może ułatwić tworzenie w stanie wzbudzonym…
Read article : Transfer wodoru indukowany promieniowaniem UV w parach zasad DNA na powierzchni ciemnych stanów nπ*Dark nπ* states were shown to have substantial contribution to the destructive photochemistry of pyrimidine nucleobases. Based on quantum-chemical calculations, we demonstrate that the characteristic hydrogen bonding pattern of the GC base…
Read article : UV-induced hydrogen transfer in DNA base pairs promoted by dark nπ* statesWe describe a long-sought route through ribose aminooxazoline to the pyrimidine β-ribonucleosides and their phosphate derivatives that involves an extraordinarily efficient photoanomerization of α-2-thioribocytidine. In addition to the canonical nucleosides, our synthesis…
Read article : A prebiotically plausible synthesis of pyrimidine β-ribonucleosides involving photoanomerizationWe propose a new approach for estimating the electrostatic part of the excitation energy transfer (EET) coupling between electronically excited chromophores based on the transition density-derived cumulative atomic multipole moments (TrCAMM). Our…
Read article : Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer CouplingsZaleśny, R.; Garcia-Borràs, M.; Góra, R. W.; Medved’, M.; Luis, J. M. Phys. Chem. Chem. Phys. 2016, 18 (32), 22467–22477 DOI: 10.1039/C6CP02500E This paper presents the results of a pioneering exploration of…
Read article : On the physical origins of interaction-induced vibrational (hyper)polarizabilitiesSzabla, R.; Góra, R. W.; Janicki, M.; Sponer, J. Faraday Discuss. 2016 DOI: 10.1039/C6FD00131A Non-adiabatic molecular dynamics simulations and potential energy surface calculations of the photoexcited imidazole–(H2O)5 cluster using the ADC(2) Hamiltonian…
Read article : Photorelaxation of imidazole and adenine via electron-driven proton transfer along H2O wiresSzabla, R.; Šponer, J. E.; Šponer, J.; Sobolewski, A. L.; Góra, R. W. Phys. Chem. Chem. Phys. 2014, 16 (33), 17617–17626 DOI: 10.1039/C4CP02074J Ab initio studies elucidate the molecular mechanisms underlying photostability…
Read article : Solvent effects on the photochemistry of 4-aminoimidazole-5-carbonitrile, a prebiotically plausible precursor of purines
