IC

I. Chernyshov

9 records found

Electrocatalytic reduction of organic halides and subsequent carboxylation are promising methods for the valorization of CO2 as a C1 source in synthetic organic chemistry. The reaction mechanism underlying the selectivity and reduction mechanism of benzyl halides is highly depend ...

MACE

Automated Assessment of Stereochemistry of Transition Metal Complexes and Its Applications in Computational Catalysis

Computational chemistry pipelines typically commence with geometry generation, well-established for organic compounds but presenting a considerable challenge for transition metal complexes. This paper introduces MACE, an automated computational workflow for converting chemist SMI ...
Many catalytic reactions suffer from product inhibition, which especially hard to control in homogeneous hydrogenation due to the scaling relation between the inhibited and active states of the catalyst. We recently reported one such pathway in Mn(I) hydrogenation and demonstrate ...
Deep eutectic solvents (DESs) represent an environmentally friendly alternative to conventional organic solvents. Their liquid range determines the areas of application, and therefore, the prediction of solid-liquid equilibrium (SLE) diagrams is essential for developing new DESs. ...
Homogeneously catalyzed reactions often make use of additives and promotors that affect reactivity patterns and improve catalytic performance. While the role of reaction promotors is often discussed in view of their chemical reactivity, we demonstrate that they can be involved in ...

Property-activity relations of multifunctional reactive ensembles in cation-exchanged zeolites

A case study of methane activation on Zn2+-modified zeolite BEA

The reactivity theories and characterization studies for metal-containing zeolites are often focused on probing the metal sites. We present a detailed computational study of the reactivity of Zn-modified BEA zeolite towards C-H bond activation of the methane molecule as a model s ...
Magnetite (Fe3O4) nanoparticles have found numerous applications due to the ease of fabrication, favourable combination of physical and chemical properties, as well as environmental and biological safety. At the same time, their functional applications in me ...
Any catalyst should be efficient and stable to be implemented in practice. This requirement is particularly valid for manganese hydrogenation catalysts. While representing a more sustainable alternative to conventional noble metal-based systems, manganese hydrogenation catalysts ...
The influence of the model and method choice on the DFT predicted 13C NMR chemical shifts of zeolite surface methoxide species has been systematically analyzed. Twelve 13C NMR chemical shift calculation protocols on full periodic and hybrid periodic-cluster DFT calculations with ...