MOLECULAR COMPUTATIONAL CHEMISTRY – Publications

Mekic, M., Liu, J., Zhou, W., Loisel, G., Cai, J., He, T., Jiang, B., Yu, Z., Lazarou, Y.G., Li, X., Brigante, M., Vione, D., Gligorovski, S. Formation of highly oxygenated multifunctional compounds from cross-reactions of carbonyl compounds in the atmospheric aqueous phase. Atmospheric Environment 219, 117046 (2019). DOI: 10.1016/j.atmosenv.2019.117046

Rodriguez-Ruiz, V., Maksimenko, A., Salzano, G., Lampropoulou, M., Lazarou, Y.G., Agostoni, V., Couvreur, P., Gref, R., Yannakopoulou, K. Positively charged cyclodextrins as effective molecular transporters of active phosphorylated forms of gemcitabine into cancer cells. Scientific Reports 7, 8353 (2017). DOI: 10.1038/s41598-017-08727-y

Archimandritis, A.S., Papadimitriou, T., Kormas, K.A., Laspidou, C.S., Yannakopoulou, K., Lazarou, Y.G. Theoretical investigation of microcystin-LR, microcystin-RR and nodularin-R complexation with α-, β-, and γ-cyclodextrin as a starting point for the targeted design of efficient cyanotoxin traps. Sustainable Chemistry and Pharmacy 3, 25-32 (2016). DOI: 10.1016/j.scp.2016.02.001

Kalyva, M., Zografos, A.L., Kapourani, E., Giambazolias, E., Devel, L., Papakyriakou, A., Dive, V., Lazarou, Y.G., Georgiadis, D. Probing the mechanism of allylic substitution of morita-baylis- Hillman acetates (MBHAS) by using the silyl phosphonite paradigm: Scope and applications of a versatile transformation. Chemistry – A European Journal 21, 3278-3289 (2015). DOI: 10.1002/chem.201405626

Manouilidou, M.D., Lazarou, Y.G., Mavridis, I.M., Yannakopoulou, K. Staudinger ligation towards cyclodextrin dimers in aqueous/organic media. Synthesis, conformations and guest-encapsulation ability. Beilstein Journal of Organic Chemistry 10, 774-783 (2014). DOI: 10.3762/bjoc.10.73

Piras, L., Theodossiou, T.A., Manouilidou, M.D., Lazarou, Y.G., Sortino, S., Yannakopoulou, K. S-nitroso-β-cyclodextrins as new bimodal carriers: Preparation, detailed characterization, nitric-oxide release, and molecular encapsulation. Chemistry – An Asian Journal 8, 2768-2778 (2013). DOI: 10.1002/asia.201300543

Papadimitriou, V.C., Lazarou, Y.G., Talukdar, R.K., Burkholder, J.B. Atmospheric chemistry of CF3CF – CH2 and (Z)-CF 3CF – CHF: Cl and NO3 rate coefficients, Cl reaction product yields, and thermochemical calculations. Journal of Physical Chemistry A 115, 167-181 (2011). DOI: 10.1021/jp110021u

Maffeo, D., Lampropoulou, M., Fardis, M., Lazarou, Y.G., Mavridis, I.M., Mavridou, D.A.I., Urso, E., Pratsinis, H., Kletsas, D., Yannakopoulou, K. Novel polycarboxylated EDTA-type cyclodextrins as ligands for lanthanide binding: Study of their luminescence, relaxivity properties of Gd(III) complexes, and PM3 theoretical calculations. Organic and Biomolecular Chemistry 8, 1910-1921 (2010). DOI: 10.1039/b924980j