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Danmarks Tekniske Universitet

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AMSTERDAM, Free University
Prof. Dr. Evert Jan (E.J.) Baerends

Prof. Dr. Matthias (F.M.) Bickelhaupt

Prof. Dr. Luuk (L.) Visscher
The TC group develops molecular electronic structure theory and devises quantum chemical methods for the calculation of the electronic structure and the properties following from it. Research focuses on physical models, numerical methods and computer implementations. Density functional theory and methods are a central theme, as well as ab initio and DFT methods for the simultaneous treatment of relativistic effects and electron correlation. A third point of focus is the conceptual development of chemistry in particular the development of models that enable a qualitative understanding, based on accurate calculations, of chemical reactivity and, thus, a more rational tuning of elementary chemical processes.

Actual electronic structure investigations ("applications") are carried out to understand and predict phenomena in a variety of chemical subdisciplines. Issues in chemical bonding, structure and reactivity are addressed: metal-ligand and metal-metal bonding in organometallic chemistry including studies in photochemistry; elementary chemical reactions; rational, fragment-oriented design of catalysts; hydrogen bonding in DNA, molecular recognition in general and nanoswitches; ab initio molecular dynamics (Car-Parrinello) for solvent effects in reactions. Methods are developed and applied for relativistic effects, which are needed in the study of heavy element chemistry and spectroscopy. Reactivity at and scattering from crystal surfaces is studied with a combination of electronic structure calculations (for the potential energy surfaces) and (quantum) dynamics for the nuclear motions (heterogeneous catalysis). Time-dependent DFT calculations of response properties afford detailed study of electronic absorption spectra and nonlinear optical properties of large molecules such as substituted and dimeric porphyrines and phthalocyanines.

Prof. Dr. Michael Filatov

Prof. dr. Ria Broer

The research within the Theoretical Chemistry group focuses on three research lines. Time-dependent phenomena in molecules and solids within linear response and beyond are studied in two subgroups using nonequilibrium Green function theory and time-dependent density-functional theory. Another subgroup studies localized excitations in extended systems using cluster models and quantum chemical wave function methods. A third subgroup focuses on quantum chemical methods to describe relativistic effects in molecules and aims to describe strongly correlated systems using density-functional theory.


  • Strongly correlated electron systems within the framework of density functional theory

  • Relativistic effects on molecular properties using quantum chemical schemes including a high-level treatment of electron correlation

  • Localized electronic states in extended systems

  • Nonequilibrium Green Functions

  • Time Dependent Density Functional Theory



Department of Chemical Engineering
Prof.Dr. Berend Smit

Dr. Evert-Jan Meijer

The research in the Computational Physics and Chemistry group focuses on the development and application of molecular simulation methodology to obtain a better understanding of the behavior of materials that are of technological and scientific importance. In close collaboration with experimental groups we use computer simulation to observe and investigate the materials on a molecular scale. The scope of the research can be divided in several subtopics:

  • Adsorption and diffusion of hydrocarbons in zeolites.

Experimentally it is virtually impossible to investigate the individual behavior of molecules such as alkanes adsorbed in the pores of a zeolite. By molecular simulations we observe the behavior of the alkanes in the pores directly, leading to predictions of adsorption and diffusion properties.

  • Temperature and solvent effects on chemical reactions.

The study of the effect of temperature and environment on a chemical reaction by molecular simulations requires an accurate calculation of the electronic structure (chemical bonding) during the full reaction path. This is efficiently achieved by the Car-Parrinello technique that combines conventional Molecular Dynamics techniques with accurate Density Functional calculations of the chemical bonding. Using this technique we study proton transfer reactions and catalysis by metal complexes.

  • Simulation of rare events in complex systems

Rare events like crystal nucleation nucleation, conformational transitions in proteins are very hard to study by straightforward molecular simulation techniques. The development of Transition Path Sampling techniques enables the calculation of rate constants and gives insight in the reaction mechanisms of these complex systems.

  • Simulation of PYP

Photoactive Yellow Protein (PYP) is a blue-light signaling protein first identified in Halorhodospira halophila. We study the several stages of the photo-cycle occurring in the Photoactive Yellow Protein (PYP) by means of different computer simulation techniques: with ab-initio Car Parinello molecular dynamics simulation method for the quantum mechanical processes, classical molecular dynamics in combination with rare event techniques to study the long time scale events.
Prof.dr. Geert-Jan Kroes

Dr. Johannes Neugebauer

Prof. Dr. Marc van Hemert (retired, still active)
The main goal of the THEOR CHEM group is to achieve the ability to predict the outcome of chemical reactions involving hydrogen from first principles. This goal is important in almost all fields of chemistry and in many fields of physics. In the group, Geert-Jan Kroes has received a PIONIER-grant to study production and storage of hydrogen, as a clean fuel. Collaborating with members of the team of Jan van Ruitenbeek, in a paper which appeared in Nature, Marc van Hemert carried out calculations showing that molecular hydrogen can act as a junction which keeps the conduction going in a platinum atomic wire which is being pulled apart. In Leiden, the group has close collaborations with the astrochemistry group of Ewine van Dishoeck, and the surface science group of Mark Koper, Aart Kleyn and Ludo Juurlink.

Other research topics include the quantum dynamics of dissociative chemisorption of H2 and CH4 on metal surfaces, the sticking of molecules to ice surfaces, reactions on ice surfaces which are relevant to atmospheric chemistry and interstellar chemistry, exotic gas phase reactions of hydrogen containing molecules important to astrochemistry, such as radiative association and dissociative recombination, the photodissociation of XH2 molecules, the four atom reaction of OH with CO, the quantum chemistry of large molecules.

Dr. Joop van Lenthe

Dr. Paul Ruttink (retires 2007)

Formerly (no successor): Prof.dr. Frans van Duijneveldt
Quantum chemical calculations of the electronic structure of molecules and molecular complexes are used to determine heats of formation geometries, potential energy surfaces and various molecular properties. New methods and computer-codes are developed. Main application areas are radical cations, (metal) organic chemistry and catalysis.
Prof.dr. Ad van der Avoird (retired April 2008)

Dr. Gerrit C. Groenenboom

Intermolecular potential surfaces or, as they are often called, noncovalent force fields, determine many properties of matter. They include both weak Van der Waals forces and hydrogen bonding, which lead to the formation of supramolecular systems and play an important role in most biological processes. A longstanding activity of the Theoretical Chemistry group is the ab initio calculation of intermolecular potentials by quantum mechanical methods for a series of well-chosen model systems, also studied experimentally. The methods used are either based on symmetry-adapted perturbation theory (SAPT, for closed-shell systems) or on supermolecular coupled-cluster methods (for both open- and closed-shell systems).

  • Dynamics of molecular clusters and collisional processes

The intra- and intermolecular energy transfer and relaxation processes that occur in molecular aggregates when they are excited or when the molecules collide are very interesting. State-to-state studies by molecular beam techniques and laser spectroscopy provide detailed information on these processes, but theory is needed to understand what happens and to relate the observed properties to the underlying intermolecular force fields. The Theoretical Chemistry group performs quantum dynamics calculations for bound states and photodissociation of Van der Waals and hydrogen bonded clusters, as well as for (in)elastic molecular scattering. At the same time, since intermolecular forces cannot be directly measured, it is very useful that the comparison of the results of dynamics calculations with experimental data provides a critical test of the intermolecular potentials. Also aggregates containing (unstable) radicals or electronically excited species are being investigated.

  • State-to-state chemical reactions; theoretical approach.

  • Experimentally, chemical reactions can be studied at the state-to-state level in molecular beams. To guide and interpret such experiments theoretical studies are indispensable. We have been working on the development and application of time-independent and time-dependent quantummechanical methods and also on semiclassical and quasiclassical methods. Particularly the quantummechanical methods are very compute-intensive, but also semiclassical calculations become more and more demanding if the number of coordinates treated quantummechanically increases. Standard program packages are not available and software development is an important part of the work. Recently, our research has focussed on (in)elastic and reactive collisions of ultracold molecules and radicals, which can be extremely well controlled with the use of electric and magnetic fields.

Dr. Tonek (A.P.J.) Jansen

Prof.Dr. R. van Santen

The Theoretical Chemistry Group is part of the Laboratory of Inorganic Chemistry and Catalysis (SKA), and the Schuit Institute of Catalysis. The group is involved in computational studies of (mainly) heterogeneous catalysis. We are mainly interested in transition metal catalysts and zeolites, but other systems are studied occasionally as well.

Most Ph.D. students and postdocs in the Theory Group are doing electronic structure calculations: in particular, Density Functional Theory (DFT) calculations of cluster models and periodic DFT calculations. Dynamic Monte Carlo (DMC) simulations of the kinetics of catalytic processes is a newer research topic with an increasing number of people participating. Molecular and Vibrational Dynamics is the third area in terms of number of people involved.



Prof. Dr. Simon de Leeuw
My research interest include algorithm development for large scale parallel simulations of complex liquid and solid systems and multiscale algorithms for simulation of dynamic behaviour of solids and liquids. Structural and dynamic behaviour of complex liquids, polymeric systems and glasses.


Prof.dr. Paul Kelly

Dr. Geert Brocks

The theoretical research of the CMS group focuses on understanding the magnetic, optical, electrical and mechanical properties of condensed matter and the relationship of the physical properties to the chemical composition. Current research topics include:

  • Electronic structure theory

  • The metal-insulator transition in 'switchable mirror' materials

  • Giant MagnetoResistance (GMR) in magnetic multilayers

  • Electronic structure and optical properties of conjugated polymers

  • Growth processes on semiconductor surfaces


Dr. Wim Briels
Our research focuses on the relation between the constitution of various matters and their rheological properties. Studies are performed using simulation methods, ranging from molecular dynamics simulation, Monte Carlo simulations, dissipative particle dynamics etc. We study rheological properties per se, as well as processes whose dynamics are fully determined by the rheological properties of the system.

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