Main research topics of Dr. O.L.Kapitanchuk
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Electronic processes in molecular crystals

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


Self-assembly   

Self-assembled organic monolayers

  • Prediction of the morphologies of self-assembled systems
  • Substrate-molecule interaction features
  • Availability of model interaction potentials
  • Analysis of experimental data (STM,AFM...)


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
Fullerene


Organic conductors

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:

  • Transiesta-C
  • Mopac
  • VirtualNanolab
  • Material Studio
  • MathCad
  • R studio
  • ChemOffice
  • Gaussian
  • Molekel
  • HyperChem
  • Origin
  • Statistica
3D visualization
 
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