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.