Theoretical Chemistry

PhD Theses

A full overview of THEOR PhD theses.

Development of highly accurate density functionals for H2 dissociation on transition metals (June 29th, 2021)
Egidius (Guido) Smeets

Accurate modeling of the dynamics of dissociative chemisorption on metal surfaces (June 23rd, 2021)
Nick Gerrits

Beyond the Born-Oppenheimer Static Surface Model for Molecule- Surface Reactions (December 16th, 2019)
Paul Spiering

Hydrogen dissociation on metal surfaces: A semi-empirical approach (September 19th, 2019)
Elham Nour Ghassemi

Semi-empirical approach to the simulation of molecule-surface reaction dynamics (March 14th, 2019)
Davide Migliorini

Hydrogen dissociation on metal surfaces (June 2nd, 2016)
Mark Wijzenbroek

Ab initio molecular dynamics calculations on reactions of molecules with metal surfaces (October 28th, 2015)
Francesco Nattino

Dynamics of H2 on Ti/AI(100) Surfaces (Oct 19th, 2011)
Jian-Cheng Chen 

Dissociative chemisorption of methane on Ni(111) (Oct 13th, 2010)
Krishna Prasanna

The Fight for a Reactive Site (Dec 10th, 2009)
Irene Groot

A cluster density functional theory study of the interaction of the hydrogen storage system NaAlH4 with transition metal catalysts (March 5th, 2008)
Ali Marashdeh 

Six-Dimensional Quantum Dynamics of Dissociative Chemisorption of Hydrogen on Metal Surfaces (March 31st, 2004)
Mark Somers 

Dynamics of Molecules on Ice (Oct 24th, 2002)
Ayman Al-Halabi

Photodissociation of Water: Quantum and Classical Dynamics of Three-Atom Systems (Oct 2nd, 2001)
Rob van Harrevelt