3 - State-of-the-art of computational green chemistry in leading universities in Russia

Abstract

Lomonosov Moscow State University and Mendeleev University of Chemical Technology of Russia are the leading high education and research centres in the field of chemistry. Research in computational green chemistry is highly active in both institutions. The ongoing research in the Chemistry Department of Lomonosov Moscow State University covers various topics that involve combined experimental and computational studies related to green chemistry. The theoretical studies focus mainly on chemical reactions using various types of catalysts (including heterogeneous ones, nanoparticles and clusters, and industrial enzymes), photochemical processes related to the conversion of the sun energy using solar cells, and the design of novel organic compounds aiming at extracting radioactive isotopes from liquid wastes. All these studies are supported and complemented by experimental work. Mendeleev University is searching for multi-scale green-chemistry oriented bonding descriptors and applies them to the control of chemical reactions through variation of the properties of the reaction medium—an important line of development of technologies of green organic synthesis. This chapter offers an overview of the interrelated computational and green chemistry studies, highlighting their interactions and mutual benefits.