Fullerene molecules and fullerene based materials

• Electronic structure calculations: ab-initio/semiempirical (HF,DFT,MCSCF,CI...)
• Effects of electron correlation and icosahedral symmetry
• Many-electron states, configurational interaction
• Jahn-Teller instability of C60 fullerene anions. Electron-vibrational interaction
• Excitation spectra modeling
• Fullerite based FET structures; distribution of field-induced charges

Self-assembled organic monolayers

• Substrate-molecule interaction features
• Availability of model interaction potentials
• Computational modelling
• Analysis of experimental data (STM,AFM...)

Electronic processes in tetracene, pentacene and rubrene crystals

• Electronic structure calculation, electronic density distribution
• Influence of applied electric field on electronic characteristics
• Pi-stacking: backbone and side groups
• Transfer integrals; electron hopping models; mobility

Charge trapping and charge transport properties of organic compounds

• Single molecule between metallic electrodes
• Electric field effect on electronic characteristics
• Computational modelling

Use of computational sofware packages: