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

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…

In this thesis we have discussed several parameters that affect the electrochemical conversion of enviromentaly harmful molecules such as nitrates and carbon dioxide to more valuable and less deleterious compounds, in order to cast light onto the mechanism of the reaction to achieve an efficient and…

This thesis systematically studies the physicochemical properties of non-planar, propeller-shaped, polycyclic aromatic hydrocarbons. The synthesis of several so-called propellerenes is described on a gram scale, using optimized procedures aimed at using less hazardous reagents and reducing the amount…

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

This dissertation focused on computational methods based on first principles calculations using the Density Functional Theory (DFT) framework. Emphasis was laid on affordable methods that can provide a tradeoff between computational expense and accuracy.

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

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…

Organic molecules in interstellar space are important as they influence the structure of galaxies and star formations. Studying catalytic processes in space allows us to understand how molecular species are formed and chemically evolved in the interstellar medium and solar system objects.

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

Ice, the solid state of water, plays an important role on our planet as well as the entire universe.Despite the fact that an individual water molecule has a very simple structure, its chemical bonding in the solid phase can be surprisingly complex.

Hydrodesulfurization (HDS) is an ubiquitous part of oil refining that ensures that fuels are cleaned of impurities and environment release of pollutants such as SOx and NOx gasses are minimized.

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

Speakers that have accepted to participate:

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.

With increasing carbon dioxide levels in the atmosphere and their detrimental effect on the global climate, modern society needs to push for more renewable energy sources. Storing widely accessible and abundant solar energy in chemical bonds in the form of molecular fuel via artificial photosynthesis…

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…

The Dick Stufkens Prize 2018 for the best PhD thesis of the Holland Research School of Molecular Chemistry (HRSMC) will be awarded to Dr Stefan Vuckovic. In his thesis, Vuckovic presents a new and innovative approach to the quantum mechanical calculation of atomic and molecular energies. It lays the…

A semi-empirical version of the specific reaction parameter approach to density functional theory (SRP-DFT) has been remarkably successful at predicting dissociative chemisorption probability vs. incidence energy curves for reactions on metal surfaces. New quantum Monte Carlo (QMC) calculations on the…

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,…

Koper

Promotor: H.J.M. de Groot

Researchers from the THEOR CHEM group at Leiden University strive to set new benchmarks in the accuracy of the prediction of interaction energies between molecules and metal surfaces.

This research focuses on the (Quantum) Dynamics (QD) of the reactive scattering of H2 from metal surfaces.

Since February 1st, 2017 Célia Fonseca Guerra is appointed as professor at the LIC with a chair in applied theoretical chemistry. She will be a member of the Theoretical Chemistry group. Her research interests are related to bioinorganic chemistry and catalysis and her appointment at the LIC will strengthen…

On Friday October 30th 2015 the sixth annual Jan Reedijk Symposium will be held. The main lectures of the day will be

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The Dick Stufkens Prize 2021 for the best PhD thesis of the Holland Research School of Molecular Chemistry (HRSMC) has been awarded to Klaas van Leest for his thesis 'Open- Shell Cobalt Complexes with Redox-Active Ligands; Electronic Structure and Nitrene Transfer Reactivity'. Van Leest, who is now…

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