Quantum chemistry and spectroscopy

Quantum chemistry and spectroscopy

Biologically active systems, known medicines, rediscovered medicines and newly-synthesized medicines, chemopreventive agents and carcinogens, new nanomaterials studied using the combined methods:

the experimental techniques

  • Nuclear Quadrupole Resonance NQR,
  • Nuclear Magnetic Resonance NMR,
  • Double NQR-NMR Resonance,
  • Electron Paramagnetic Resonance EPR,
  • Infrared Spectroscopy IR,
  • Differential Scanning Calorimetry DSC,
  • X-ray crystallography X-ray (also with TLS)
  • Differential thermal analysis DTA,

the computational techniques – quantum chemistry calculations

  • ab initio,
  • Density Functional Theory, DFT (hybrid and GGA),
  • Quantum Theory of Atoms in Molecules QTAIM,
  • 3D Hirshfeld Surfaces 3D HS (also with RDS),
  • molecular docking MD,
  • molecular dynamics simulations MDS.

Modeling, prediction and comparison of different maps using data mining techniques:

  • time series (including Fourier, SARIMA, ARIMA series),
  • artificial intelligence methods (including artificial neural networks),
  • different mathematical metrices.