Welcome to do your Degree project at Computational Chemistry

Several experienced research group leaders can supervise your project, on master's level or bachelor's 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 Degree projects

Jan Forsman

Classical density functional theory, simulations, colloidal dispersions, supercapacitors, many-body interactions.

Available projects

There are three available projects in the Forsman research group:

• Improving the efficiency of "blue engines", where energy is extracted upon salt water dilution, at river estuaries. The novel (theoretical) method  can also be used to extract energy from acidic or alkaline waste water.
• Anomalous underscreening in aqueous salt water solutions.
• Statistical-Mechanical Density Functional theories of interactions in aqueous salt water solutions, with an explicit representation of water molecules."

Contact: jan.forsman@compchem.lu.se

Erik Hedegård

Quantum mechanics, metalenzymes, biofuel, relativistic/multiconfigurational methods.

Contact: erik_donovan.hedegard@compchem.lu.se

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.

Contact: mikael.lund@compchem.lu.se

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.

Available 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.

Contact: petter.persson@compchem.lu.se

Ulf Ryde

Metalloproteins, drug design, protein crystallography, combined quantum-mechanical and molecular mechanics calculations, free-energy perturbation.

Available projects

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.

Contact: ulf.ryde@compchem.lu.se

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.

Available projects

There are three available projects in Skepö Research Group, which are directed into:

• Crowded intrinsically disordered protein solutions,
• Structure-function relationship of intrinsically disordered proteins,
• 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.

Contact: marie.skepo@compchem.lu.se

Martin Trulsson

Rheology, Dense suspensions, Jamming, Granular matter, Out-of-equilibrium modelling.

Available projects

There are four available projects in Trulsson Research Group:

• Rheology of weakly attractive suspensions (computer simulations),
• Best packing protocols for amorphous samples, tapping or oscillations (computer simulations),
• Suspensions rheology of particles with tiny anisotropy (computer simulations),
• Morphology of drying polymer blends (computer simulations together with Petter Persson).

Contact: martin.trulsson@compchem.lu.se

Valera Veryazov

Quantum chemistry, code development, solid state.

Available projects

There are four master projects available in the research group of V. Veryazov:

• Machine learning techniques in basis set development,
• FAIR data and common data standards in Quantum Chemistry,
• Graphical user interfaces for quantum chemistry,
• Crystal structure of disordered solid materials.

More about degree projects in Valera Veryazov's group - molcas.org

Contact: valera.veryazov@compchem.lu.se