Xu, J.; Tsanakopoulou, M.; Magnani, C. J.; Szabla, R.; Šponer, J. E.; Šponer, J.; Góra, R. W.; Sutherland, J. D. Nat. Chem. 2016, advance online publication DOI: 10.1038/nchem.2664 We describe a long-sought route through ribose aminooxazoline to the pyrimidine β-ribonucleosides…
Błasiak, B.; Maj, M.; Cho, M.; Góra, R. W. J. Chem. Theory Comput. 2015, 11 (7), 3259–3266 DOI: 10.1021/acs.jctc.5b00216 We propose a new approach for estimating the electrostatic part of the excitation energy transfer (EET) coupling between electronically excited chromophores…
Roztoczyńska, A.; Kozłowska, J.; Lipkowski, P.; Bartkowiak, W. Phys. Chem. Chem. Phys. 2016, 18 (4), 2417–2427 DOI: 10.1039/C5CP04153H We analyze the noncovalent interactions of molecular complexes formed between the hydrogen bonded HF dimer and single-walled carbon nanotubes (SWCNTs) of different…
Zaleśny, 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 the physical origins of vibrational contributions to the…
Szabla, 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 indicate that electron driven proton transfer (EDPT) along…
Szabla, 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 of a prebiotically plausible precursor of purine nucleotides,…
