Research – Mihály Kállay

Mihály Kállay | CV | Research | Publications | Teaching

Mihály Kállay

Method development in quantum chemistry

  • theory and implementation of coupled-cluster and configuration interaction approaches
  • analytic derivative techniques
  • multi-reference coupled-cluster models
  • automated implementation of quantum chemical methods

Applications of quantum chemistry

  • highly accurate calculations of molecular properties
  • thermochemistry of molecules and radicals
  • atmospheric chemistry
  • electronic absorption, emission, vibrational, and CD spectroscopy