Research Areas

COMPUTATIONALLY-LED CATALYST DESIGN WITHIN ASYMMETRIC ORGANOCATALYSIS

Asymmetric catalysis remains one of the most challenging topics in contemporary organic chemistry. We utilise the mechanistic information from the theoretical and computational studies and the subsequent experimental validation, for the rational design and development of new metal-free catalysts in silico. We have active projects in the area of general base catalysis and non-covalent bonding catalysis by mainly bifunctional ureas/thioureas catalysts.

Non- covalent Interactions

Non-covalent interactions are involved in many biological processes in which large molecules bind specifically but transiently to one another . These interactions also heavily influence drug design, design of materials (particularly for self-assembly), and, in general, the synthesis of many organic molecules. Several non covalent interactions has been described such as: halogen bonds, chalcogen bonds, cation-π, etc. I am actively involved in the study of the nature of hydrogen bonds and other weak interactions such as chalcogen or pnicogen bonds, and their implications in chemical and biological systems by means of MO calculations and the analysis of the electron density.

Research Areas

COMPUTATIONALLY-LED CATALYST DESIGN WITHIN ASYMMETRIC ORGANOCATALYSIS

Non- covalent Interactions

Front Cover. Electron Density Shift (EDS) maps evaluated in non-covalent interactions

In silico catalyst design

H2 Storage

Anion recognition

FRONT COVER : photochemical cascade process

Regium Bond vs Hydrogen bond