Science, Engineering and Technology Group

Department of Chemistry

QUANTUM CHEMISTRY AND PHYSICAL CHEMISTRY

Research profileThe quantum and physical chemistry research unit comprisesboth an experimental and a theoretical component. The research unit is subdivided in eight sections. Experimentalresearch is confined to the sections Reaction kinetics,Physical chemistry, and Nano-engineered thin films,whereas the sections Computational molecular scienceand materials, Quantum chemistry, Computational coordination chemistry, Computational inorganicchemistry, and Theory of nanomaterials are involvedexclusively in theoretical calculations.

The theoretical sections are focusing on the prediction of the molecular structure and properties of chemicalcompounds. The computational methodologies employedfor this purpose range from highly correlated ab initiomethods over density functional theory (DFT) towardsforce field molecular dynamics simulations, and go togetherwith a wide variety of chemical problems ranging fromsmall gas phase reactions towards the prediction of theelectronic structure, spectroscopic properties and reactivityof large molecular clusters and biomolecules.

The section “Reaction kinetics” is involved in experimentalstudies of relevance in atmospheric chemistry, combustionchemistry and interstellar chemistry. The section “Nano-en-gineered thin films” concentrates on applications in nano-electronics and nanotechnology, with a focus on thin filmdeposition techniques such as Atomic Layer Deposition (ALD).The experimental research is performed at imec, researchcenter for nano-electronics and nanotechnology in Leuven(www.imec.be).

Research TopicsComputational Molecular Science and Materials • High accuracy thermochemistry and reaction kinetics• Catalysis of organic and organometallic reactions• Clusters of the elements• Chemical hydrogen storage• Organic polymers for optical electronic devices• Prebiotic chemistry• Theoretical molecular spectroscopy

Quantum Chemistry• The theory of the Jahn-Teller effect• Development and application of group theory

and topology in chemistry• Magnetic Circular Dichroism of organic chromophores• Molecular dynamics simulation of proteins and

nucleic acids

Computational Coordination Chemistry• Study of the electronic structure of biologically- and

catalytically-relevant transition metal sites by means of multiconfigurational methods and DFT

• Systems with multiple transition metal centers• Theoretical modelling of the catalytic properties

of polyoxometalates• Modelling of the chemical reactions involved in Atomic

Layer Deposition

ContactDepartment of Chemistry

Quantum Chemistry and Physical Chemistry

Celestijnenlaan 200F box 2404

3001 LEUVEN, Belgium

chem.kuleuven.be/en/research/qcpc

KU Leuven. Inspiring the outstanding.

Computational inorganic chemistryResearch focuses mainly on small transition metal containing clusters:• Recognition of the ground states of novel spectrometric

identified cluster stoichiometries by appropriate high-level computational quantum chemical methods.Detailed study of their electronic structures and the resulting chemical and physical properties.

• Assignments of vibrationally resolved photoelectronspectra of small clusters by calculating ionizationenergies through multireference computationaltechniques. Multidimensional Franck-Condon factorsimulations by calculating potential energy surfacesand harmonic vibrational analyses.

• Theoretical prospection of clusters for interestingproperties.

Theory of nanomaterials• Methodological developments for multi-centre systems

and their application for the investigation of novelmagnetic materials

• Vortex matter in mesoscopic and multibandsuperconductors.

• Kinetics of luminescence of embedded metal clustersand of dynamics of magnetization in molecular magnets.

• Electronic and vibronic properties of stronglycorrelated extended materials.

Reaction kinetics• Experimental studies of elementary chemical/

photo-chemical processes of relevance to planetaryatmospheres, combustion and interstellar chemistry.

• Theoretical kinetics: quantum-statistical analyses ofelementary reaction processes of relevance to planetaryatmospheres, combustion, interstellar chemistry, and catalysis.

• Development and analysis of accurate chemical-kinetic sub-mechanisms relevant to planetaryatmospheres and combustion processes.

Physical chemistry• Computational study of chemical reactions, with focus

on bio-inorganic and organometallic chemistry.• Theory of reactivity: state-selective reaction cross

sections, and transition state theory, with applicationsin atmospheric chemistry and molecular clusters.

Nano-engineered thin filmsThe section “Nano-engineered thin films” concentrateson nano-engineered thin films with applications in nano-electronics and nanotechnology, with a focus on thin filmdeposition techniques such as Atomic Layer Deposition(ALD). ALD of metal oxides, metal nitrides and metals isinvestigated for applications in nano-electronics andnanotechnology (e.g CMOS, memory applications). We focus on the surface chemistry, reaction mechanismsand nucleation of ALD, as well as surface functionalizationtechniques for ALD. Our research is mainly experimental,and is performed at imec (www.imec.be). In addition,theoretical investigations of reaction mechanisms of ALDare in collaboration with the section computationalcoordination chemistry.