Péter Nagy – Research

Péter Nagy | CV | Research | Publications | Teaching


Method development in quantum chemistry

  • local electron correlation, eg. local MP2, LNO-CCSD(T) for closed- and open-shell
  • MRCC program suit: www.mrcc.hu
  • efficient and high performance wavefunction methods
  • spectroscopic properties: e.g. excited states, Raman optical activity (ROA)

Applications of quantum chemistry

  • non-covalent interactions
  • highly accurate computations for organic and inorganic molecules, biochemical systems
  • mechanism studies of chemical reactions
  • ROA spectra of fullerenes and carbon nanotubes