ИСТИНА

Hybrid Metal-Organic crystalline materials attract growing attention in various applied fields, including photovoltaics, photosensing, photocatalysis, membrane technologies, etc. Two classes of such materials – hybrid perovskites1-3 and metal-organic frameworks4,5 – are currently at the center of research interest. Despite a significant progress in this field, there still remain phenomena, for which experimental physicochemical methods cannot provide a sufficiently full understanding, and this prevents an adequate qualification of some studied phenomena. Therefore, for the successful development and expansion of metal-organic research, computational modelling on supercomputers is used, that in its turn creates a need for theoretical models, adequate to experimental data. This challenge brings to the forefront the necessity of on-line collaboration between experimentalists, computational chemists and theoreticians, which is intended to ensure a fruitful background for the research on a qualitatively new level. In this talk, some examples1-5 of this kind of interaction between experimentalists, computational chemists and theoreticians will be presented and some preliminary conclusions on the research potential of such interactions will be made. 1. O.A. Syzgantseva, M. Saliba, M. Grätzel, U. Rothlisberger, J. Phys. Chem. Lett. 2017, 8, 1191-1196 2. M.A. Syzgantseva, O.A. Syzgantseva, Theor. Chem. Acc. 2019, 138, 52. 3. A.A. Sutanto, V.I.E. Queloz, I. Garcia-Benito, K. Laasonen, B. Smit, M.K. Nazeeruddin, O.A. Syzgantseva, G. Grancini,APL Materials 2019, 7, 041110. 4. M.A. Syzgantseva, C.P. Ireland, F.M. Ebrahim, B. Smit, O.A. Syzgantseva, J. Am. Chem. Soc. 2019, 141, 6271-6278. 5. M.A. Syzgantseva, N.F. Stepanov, O.A. Syzgantseva, J. Phys. Chem. Lett. 2019, 10, 5041-5046.