Promotor: G. J. Kroes

The dissociative chemisorption of a molecule on a transition metal surface represents a rate-limiting step in many heterogeneously catalyzed processes, whereby most chemicals are made. In spite of the importance of this reaction, an accurate first principles approach to modeling it does not yet exist.…

We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis for practical reasons, and for achieving an understanding of the wealth of experimental information that exists for this…

How do dissociative states affect the ability to suppress emotional distraction (in the context of a working memory task) in patients with Borderline Personality Disorder?

The aromatic infrared bands (AIBs) seen throughout the interstellar medium (ISM) are generally thought to be carried by polycyclic aromatic hydrocarbons (PAHs) and their nitrogen analogues (PANHs).

The probability for dissociation of molecules on metal surfaces, which often controls the rate of industrially important catalytic processes, can depend strongly on how energy is partitioned in the incident molecule. There are many example systems where the addition of vibrational energy promotes reaction…

Methods for accurately computing the interaction of molecules with metal surfaces are critical to understanding and thereby improving heterogeneous catalysis.

Metals surfaces form a group of effective catalysts for the reaction of small molecules such as hydrogen (H2).

Fundamental understanding of molecular reactions on metal surfaces is important for improving heterogeneous catalysis.

Density functional theory (DFT) with so-called semi-local exchange has been remarkable accurate for some dissociative chemisorption reactions on metals, but it has notoriously failed for others. A team of researchers from the University of California at Irvine and the Leiden Institute of Chemistry have…

Promotor: M.T.M. Koper, Co-promotor: J.B.F. Juurlink

Curved single crystals provide variable, but well-defined surface structures.

The research presented in this thesis makes use of small molecules (as H2 , D2 and O2 ) on well-defined single crystal surfaces (flat Pt(111), flat Cu(211) and curved Pt(111)) to elucidate the role of surface structure and degrees of freedom in the reactant in specific surface reactions.

A full overview of THEOR PhD theses.

Promotor: F.P. Israel, Co-Promoter: R. Meijerink

Heterogeneous catalysis is one of the fundamental processes of modern life, being common in industrial refinery and hydrogen vehicles, all the way to the living cell. The dissociation of H2 on Cu(111) is an important benchmark system for studying heterogeneous catalysis, with a large and varied amount…

Catalysis is of extreme relevance in the production of everyday materials and plays a central role in many aspects of our life.

The main goal of the THEOR CHEM group, headed by Prof. Geert-Jan Kroes, is to characterize, and to accurately predict the outcome of chemical reactions at gas-solid and liquid-solid interfaces. Here the solid surface is typically a metal or an ice surface. These goals are important to many areas in…

How do cognitive, motivational, and affective processes interact to select actions?

This perspective addresses four challenges facing theorists whose aim is to make quantitatively accurate predictions for reactions of molecules on metal surfaces, and suggests ways of meeting these challenges, focusing on dissociative chemisorption reactions of H2, N2, and CH4.

The Low Frequency Array enables studies of low-frequency carbon radio recombination lines with unprecedented sensitivity, spectral and spatial resolution.

Promotor: M.T.M. Koper, Co-Promotor: L.B.F. Juurlink

The inverse electron demand Diels-Alder (IEDDA) pyridazine elimination emerged in 2013 as a new bioorthogonal reaction and constitutes a prime example of what is now known as dissociative bioorthogonal chemistry. The research described in this Thesis aims to develop synthetic strategies which enable…

What does it mean to live in an era of ‘posts’? At a time when ‘post-truth’ is on everyone’s lips, this volume seeks to uncover the logic of post-constructions – postmodernism, post-secularism, postfeminism, post-colonialism, post-capitalism, post-structuralism, post-humanism, post-tradition, post-Christian,…

Research at the THEOR group is comprised of the following research themes:

Heterogeneous catalysis is essential to many industrial applications. These catalysts are often comprised of supported nanoparticles, which contain various different surface sites.

Source: J Med Chem (2015)

According to the amyloid cascade hypothesis, accumulation of beta-amyloid (Aβ) peptides initiates the pathological cascade in Alzheimer's disease (AD).

The plant hormone auxin regulates plant growth and development through polar cell-to-cell transport-generated maxima and minima. PIN FORMED (PIN) auxin efflux carriers determine the direction of this auxin flow through their asymmetric placement on the plasma membrane (PM).

Promotor: M.T.M. Koper, Co-Promotor: L.B.F. Juurlink

Despite the history of studies on methanol formation from CO2, the dominant elementary reaction steps that constitute the chemical mechanism for this catalyzed process are not determined.

Source: Eur J Med Chem, Volume 101, pp. 681-91 (2015)

Carbohydrates, or sugars, are the most diverse and most abundant biomolecules known. However, the isolation of carbohydrate samples in sufficient amounts and purity is often impractical or even impossible, so the chemical synthesis of glycosides becomes relevant. The glycosylation reaction, in which…

Promotor: A.P. IJzerman Co-promotor: L.H. Heitman

Promotor: Prof.dr. T. Schmidt, Co-Promotor: Dr. ir. S.J.T. van Noort

Promotor: Prof.dr. A.P. IJzerman, Co-Promotor: L.H. Heitman

Does an Emotional Working Memory Training show a beneficial transfer effect on emotion regulation (reappraisal) capacities in patients with Borderline Personality Disorder?

The present thesis focuses on the pharmacological concept of drug-target interaction, which dates back to the beginning of modern pharmacology.

Source: Br. J. Pharmacol., Volume 172, Issue 3, pp. 940-55 (2015)

Supervisor: Indira Nederpelt

Lecture

Chemical reactions go hand-in-hand with an energy exchange with the environment in which they take place. Surfaces offer a variety of energy dissipation channels, constituted by the nuclear and electronic degrees of freedom of the atoms at the interface. Aiming at an improved future harvesting of energy,…

The overarching aim of this theme is to increase our understanding of the mechanisms underlying altered cognitive, affective, and social behavior in relation to mental health problems.

The following master research projects are currently open in the Bouwmeester group.

Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces.

Using N2 dissociation on Ru(0001) as a representative showcase (for catalysts employed in the Haber-Bosch process), we have shown for the first time that non-adiabatic effects can substantially reduce a molecule’s dissociation probability on a metal surface. These effects are currently completely unaccounted…

Supervisor: Anna Vlachodimou

Twenty years from now, the world population is estimated to be around 9 billion people (now 8 billion). In combination with the improvements in living standards and the corresponding growth in consumption, this population will result in an enormous increase in the demand for food, consumables, water…

Research question