List of works - Karen Hemelsoet

A DFT-based investigation of hydrogen abstraction reactions from methylated polycyclic aromatic hydrocarbons

scientific article

Advances in theory and their application within the field of zeolite chemistry

scientific article published on 15 May 2015

An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene

scientific article published in July 2006

Bond dissociation energies of organophosphorus compounds: an assessment of contemporary ab initio procedures

scientific article published in March 2010

Bond dissociation enthalpies of large aromatic carbon-centered radicals

scientific article published in December 2008

Competitive reactions of organophosphorus radicals on coke surfaces

scientific article published on 28 September 2011

Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions

scientific article published on 29 July 2013

Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics

scientific article published in April 2014

First principle kinetic studies of zeolite-catalyzed methylation reactions

scientific article published on 23 December 2010

Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations

scientific article published on 5 November 2013

Modeling the Solvent Effect on the Tacticity in the Free Radical Polymerization of Methyl Methacrylate

Opposite regiospecific ring opening of 2-(cyanomethyl)aziridines by hydrogen bromide and benzyl bromide: experimental study and theoretical rationalization

scientific article published in July 2010

TAMkin: a versatile package for vibrational analysis and chemical kinetics

scientific article published on September 2010

Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34.

scientific article published on 19 July 2011

Thermochemistry and kinetics of hydrogen abstraction by methyl radical from polycyclic aromatic hydrocarbons

scientific article published on December 2006

Unexpected four-membered over six-membered ring formation during the synthesis of azaheterocyclic phosphonates: experimental and theoretical evaluation