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Welcome to make your master/bachelor-project at Computational Chemistry

Several experienced research group leaders can supervise your project, on master level or bachelor level You can click on the name of a supervisor in the list below, to get to each supervisor’s web-page where you can for example read a short comment about what the research group is working with, read a recent publication from that group and get the email address to each supervisor. Please contact supervisors directly via email to decide on a personal meeting

List of supervisors for research projects

Jan Forsman: classical density functional theory, simulations, colloidal dispersions, supercapacitors, many-body interactions

Erik Hedegård: Quantum mechanics, metalenzymes, biofuel, relativistic/multiconfigurational methods

Mikael Lund: computer modelling of (bio)molecules; aqueous solutions; and natural waters; ion-specific effects; scientific software development; analysis of experimental data, e.g. SAXS.

Petter Persson: Computational modelling of functional molecules and materials. Applications of quantum chemical calculations to investigations of molecular and materials properties, as well as development and applications of classical reaction dynamics simulations. Collaborative investigations of photophysics, photochemistry and ultrafast dynamics in molecular and heterogeneous systems carried out together with experimental colleagues.

Ulf Ryde: metalloproteins, drug design, protein crystallography, combined quantum-mechanical and molecular mechanics calculations, free-energy perturbation

Maria Skepö: Intrinsically disordered proteins, Biomoelcular interactions, X-ray and neutron scattering, Atomistic and coarse-gained modellering, Solution properties and adsorption to surfaces,  Monte Carlo and molecular dynamics simulations

Martin Trulsson: Rheology, Dense suspensions, Jamming, Granular matter, Out-of-equilibrium modelling

Magnus Ullner

Valera Veryazov: Quantum chemistry, code development, solid state

Example Projects  

Several projects are generally available in Persson’s research group. Currently available projects include computational investigations of functional materials in a broad sense, including organic molecules, transition metal complexes and polymeric systems, nanostructured inorganic materials, as well as surfaces and interfaces. Available projects also include computational investigations of reaction mechanisms and reaction dynamics for solar energy conversion and catalysis/photocatalysis. Projects are often closely connected with experimental investigations of ultrafast reaction dynamics. For further information, please contact Petter Persson.

There are four available projects in Ryde research Group. Proton transfer within nitrogenase active site. Evaluation of different methods to calculated reduction potentials for heme proteins. Automated methods to determine hydrogen positions in neutron crystal structures. Improvement of drug-candidate binding affinities by quantum mechanical calculations. For further information, please contact Ulf Ryde.  

There are three available projects in Skepö research group, which are directed into: (i) Crowded intrinsically disordered protein solutions, (ii) Structure-function relationship of intrinsically disordered proteins, and (iii) Enhanced sampling and intrinsically disordered proteins . In the former projects atomistic and coarse-grained molecular dynamics and Monte Carlo simulations will be used together with experimental techniques such as scattering and circular dichroism, whereas the third project is focused on atomistic simulations solely. For further information, please contact Marie Skepö.

There are four available projects in Trulsson research Group. i) Rheology of weakly attractive suspensions (computer simulations), ii) Best packing protocols for amorphous samples, tapping or oscillations (computer simulations), iii) Suspensions rheology of particles with tiny anisotropy  (computer simulations), iv) Morphology of drying polymer blends (computer simulations together with Petter Persson).  For further information, please contact Martin Trulsson.

There are four master projects available in the research group of V. Veryazov:(i) Machine learning techniques in basis set development, (ii) FAIR data and common data standards in Quantum Chemistry, (iii) Graphical user interfaces for quantum chemistry, (iv) Crystal structure of disordered solid materials. More information click here