Molecular modelling of chemical reactions related to homogeneous and heterogeneous catalysis
Validation of contemporary quantum chemistry methods (Density Functional Theory and "Ab Initio")
Gas phase electron diffraction (GED)
Theoretical solvation thermodynamics
Interpretation of experimental data using theoretical chemistry
Selected Publications
Metal−phosphine bond strengths of the transition metals: a challenge for DFT Y. Minenkov, G. Occhipinti and V.R. Jensen Journal of Physical Chemistry A 113, 1183311844, (2009)
The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts ... Y. Minenkov, Å. Singstad, G. Occhipinti and V.R. Jensen Dalton Transactions 41, 55265541, (2012)
Complete reaction pathway of ruthenium-catalyzed olefin metathesis of ethyl vinyl ether: kinetics and mechanistic i... Y. Minenkov, G. Occhipinti and V.R. Jensen Organometallics 32, 20992111, (2013)
The nature of the barrier to phosphane dissociation from Grubbs olefin metathesis catalysts Y. Minenkov, G. Occhipinti, W. Heyndrickx and V.R. Jensen European Journal of Inorganic Chemistry, Issue 9, 15071516, (2012)
Accuracy of DLPNO–CCSD(T) method for noncovalent bond dissociation enthalpies from coinage metal cation complexes Y. Minenkov, E. Chermak, and L. Cavallo Journal of Chemical Theory and Computations , DOI: 10.1021/acs.jctc.5b00584, (2015)
N-heterocyclic carbene copper(I) catalysed N-methylation of amines using CO2 O. Santoro, F. Lazreg, Y. Minenkov, L. Cavallo and C. S. J. Cazin Dalton Transactions,DOI: 10.1039/C5DT03506F , (2015)
