Technical Notes
Calculation Examples
Physical properties analysis
NMR Spectrum (Nuclear Magnetic Resonance Spectrum)
UV-VIS spectrum (ultraviolet-visible light absorption spectrum) of dye molecules
IR spectrum (infrared absorption spectrum)
Ionization potential/electron affinity
Reaction analysis
Theoretical analysis of the synthesis of chroman-based compounds using the Michael addition reaction
Theoretical analysis of the synthesis of chroman skeleton compounds using the Mitsunobu reaction
Molecular dynamics calculations
Evaluation of the adhesion energy of a polymer (polymethacrylate with aromatic side chains) by molecular dynamics calculation
Calculation of the dielectric constant and viscosity of organic electrolytes using a combination of quantum chemical (QM) and molecular dynamics (MD) calculations