In the department Theoretical and Computational Chemistry (part of Institute for Molecules and Materials) we try to explain and predict properties of molecules, clusters and molecular solids. We do this with quantum mechanical, semiclassical, classical and statistical mechanical methods. Our approach is computational, we develop new methods and software when necessary and we work in close collaboration with experimental groups.
Theoretical and Computational Chemistry
Research
Our research delves into the intersection of astrochemistry and atmospheric chemistry, with a particular focus on quantum phenomena in ultracold molecular collisions. Additionally, our study of molecular solids is driven by both fundamental scientific curiosity and industrial applications. Key areas of our work include:
- Computation of intermolecular potentials
- Dynamics of molecular clusters and collision processes
- Dynamics in molecular solids
Computation of intermolecular potentials
Potentials are crucial in our studies, with numerous methods and programs available for their computation. While we don't develop new methods for solving the electronic Schrödinger equation, accurately computing and representing global potential energy surfaces requires a deep understanding of the underlying theories. Open-shell systems and electronically excited states are particularly challenging. We focus on creating highly accurate potentials for small molecules and those needed for dynamical studies of larger molecules. Van der Waals interactions are essential in areas like ultracold collisions, diffusion, and polymorphism in molecular solids.
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Dynamics of molecular clusters and collision processes
Microwave, infrared, and ultraviolet spectra of molecules reveal quantized nuclear motion following light excitation. Calculating and comparing these spectra with observations tests potential energy surfaces. Measured cross sections for elastic, inelastic, and reactive collisions also provide insights into molecular interactions. Molecules cooled below one kelvin can be manipulated using external electric and magnetic fields, while ion-imaging experiments offer quantum state-resolved data in photodissociation studies. Theory and computation are essential for analyzing these experiments. The knowledge gained is applied in astrochemical and atmospheric models.
Dynamics in Molecular Solids
Surface and bulk diffusion processes can lead to phase changes in solids, such as the de-mixing of mixtures into pure components or the transformation of crystals from one structure to another. We use Molecular Dynamics and Kinetic Monte Carlo techniques to gain deeper insight into these diffusion processes and the influence of molecular structure. Our focus is on systems like crystals of small organic molecules, such as amino acids and their derivatives, and interstellar ices, primarily composed of water ice but also containing traces of carbon dioxide, methanol, and other compounds.
Education
We are involved in fundamental and advanced courses in quantum chemistry and molecular dynamics. Quantum Chemistry can be taken as an elective bachelor course or as a master track course.
- Quantum Dynamics is mandatory for a project related to "Dynamics of molecular clusters and collision processes" (under supervision of Prof.dr.ir. Gerrit C. Groenenboom)
- Molecular Modelling is mandatory for a project related to "Dynamics in Molecular Solids" (under supervision of Dr. Herma M. Cuppen).
- Recommended courses: Statistische thermodynamica (NWI-MOL059, bachelor chemistry) and Programmeren, Kwantummechanica 2, Inleiding Groepentheorie, Lineaire Algebra 2 (NWI-NP010B bachelor physics).
Internships
Students participate in a variety of projects, which may include large-scale computation, computer programming, theory development, the exploration of new electronic structure methods and software, collaboration with experimentalists, or a combination of these activities.
Vacancies
View all relevant job opportunities in the Applied Materials Science department at Radboud University.
Projects
View projectsAcademic Staff
Below are the academic staff of the Theoretical & Computational Chemistry department. The group leaders are Prof. Gerrit Groenenboom and Prof. Herma Cuppen.
Contact information
6500GL NIJMEGEN