Bound-state ab initio quantum mechanical & density functional calculations, understanding of basis set types and sizes, computational scalability, Hartree-Fock and Post-Hartree-Fock calculations for determining electronic energies and associated molecular properties, electronic structure and thermochemical properties, geometry optimization, study of reaction mechanism, transition-state optimizationsMolecular Force-field calculationsMagnetic resonance experiments for physicochemical characterizat
- Teacher: mangal MANGALA SUNDER K
- Teacher: sanjay SANJAY KUMAR