Science: Chemistry: Computational: Research Groups: Page 4

Density functional theory: DFT and TDDFT, nanotubes, clusters, biological molecules (photoreceptors), electronic structure calculation, molecular dynamics, phonons and Raman spectra as well as transport in molecular devices.

Computational chemistry.

Ab initio quantum chemistry with a particular focus on relativistic calculations (University of Auckland).

Ab initio and density functional quantum chemistry (Georgia Institute of Technology).

Monte Carlo simulations of condensed phases and molecular assemblies; studies of phase equilbria (University of Minnesota).

Biophysics multiscale computer simulation group, active in method development and applications from detailed first-principles simulations, to mesoscopic and coarse-grained modeling (Stockholm, Sweden).

Ab initio quantum chemistry, molecular response properties, and nonlinear optical properties.

Electronic structure theory. Development and application of methods for describing the dynamics of molecules in gas and condensed phases.

Ab initio quantum chemistry, molecular response properties, and explicitly correlated electronic wavefunctions.

Ab initio, density functional and semiempirical methods; QM/MM simulations. (Max Planck Institute for Bioinorganic Chemistry)