• Quan­tum chem­i­cal stud­ies of struc­ture and prop­er­ties of the mol­e­cules and mol­e­c­u­lar com­plex­es, clus­ters, and sol­id sur­faces with empha­sis at the cat­alyt­i­cal­ly active struc­tures (homoge­nous and het­ero­ge­neous ctalyt­ic sites, chem­i­cal­ly mod­i­fied sol­id sur­faces), organometal­lic and biopoly­mer mol­e­cules
  • Quan­tum chem­i­cal sud­ies of chemisorp­tion and cat­alyt­ic reac­tions at the sur­faces
  • Quan­tum chem­i­cal stud­ies of elec­tron trans­fer reac­tions 
  • Struc­ture and ther­mo­dy­nam­ics of weak­ly-bound com­plex­es
  • Mol­e­c­u­lar dynam­ics sim­u­la­tion of bio­log­i­cal sys­tems and macro­mol­e­cules
  • Devel­op­ment of new cal­cu­la­tion meth­ods for the assess­ment of ther­mo­dy­nam­ic prop­er­ties of mol­e­c­u­lar com­plex­es, clus­ters and sur­face struc­tures