Riya Kayal

Studies on non-covalent interactions in molecular balances with DLPNO-CCSD(T)

  • Study of conformational stability of simple formamide molecular balances with different substituents in gas phase and various solvents.
  • Theoretical vs experimental results of the study in a theoretical protocol involving DFT for geometry optimisation and DLPNO-CCSD(T) for single point energy calculations.
  • Effect of solute-solvent interaction on the relative energies of the systems.
  •  Local energy decomposition (LED) analysis from DLPNO-CCSD(T) in ORCA 5.0 to pinpoint individual contributions of non-covalent interactions in conformational stability


Riya Kayal

Group: Prof. Frank Neese, Max-Planck-Institut für Kohlenforschung