M

Mikhail V.

3 records found

Authored

Computational chemistry provides a versatile toolbox for studying mechanistic details of catalytic reactions and holds promise to deliver practical strategies to enable the rational in silico catalyst design. The versatile reactivity and nontrivial electronic structure effects ...

An increased synergy between experimental and theoretical investigations in heterogeneous catalysis has become apparent during the last decade. Experimental work has extended from ultra-high vacuum and low temperature towards operando conditions. These developments have motiva ...

Metal-organic frameworks comprise a class of crystalline porous coordination polymers with unique chemical and physical properties. On the one hand, due to high specific surface area, biocompatibility and stability in biological media, framework materials are ideal candidates ...