Research:
Theoretical Chemistry: density functional theory
* Frozen-Density Embedding Theory
* subsystem formulation of density functional theory (ground state)
* subsystem formulation of density functional theory (excited states)
* density functional for the kinetic energy
Computational Chemistry: Computer Modelling and Simulations of polyatomic systems at quantum mechanical level
* multilevel modelling, * solvatochromism, * optical centers in solids, * IR, Raman and VCD spectra of organic molecules, * non-covalently bound intermolecular complexes, * guest molecules in porous solids, * enzymatic reactions,
Research Highlights
For more details, see my recent publications and/or talks.