Quantum Chemistry: Electronic Structure of Complex Systems (Large Molecules, Clusters, Surfaces and Solids)

paragauss_t

ParaGauss - parallel density functional software

curved_space_t

Relativistic effects in molecules (Douglas-Kroll, spin-orbit interaction)

actin_t

Environmental chemistry of actinides: complexation in solution and sorption on mineral surfaces

het_cat_t

Heterogeneous catalysis

roesch_Abb_4_t

Electronic structure of metal clusters

support_t

Zeolites