# Quantum Chemistry Simulation (Prof. Aida)

(Details in HERE --- "AIDA Group"

Research interests :
Chemical reactions in solution or specific recognition reactions in biological systems using quantum mechanical and molecular dynamics simulations.

KeyWords :
Molecular Orbital (MO), Molecular Dynamics (MD), Monte Carlo (MC), Quantum molecular simulation

  • Characteristics of Molecular Assembly Systems (DNA-Protain Interaction etc.)
  • Mechanism of Organic Chemical Reactions
  • Mechanism of Chemical Reactions in Solution
  • Solvent Effects
  • Mechanism and Characteristics of Molecular Associations
  • Anharmonicity of Molecular Vibration

# Dynamics of Excited Chemical Species (Associate Prof. Okada)

(Details in HERE [in Japanese]

Research interests :
Fragmentation of molecules following inner-shell excitation is investigated by synchrotron radiation and by electron impact. The molecule with a hole in the inner-shell levels mostly decays through an Auger-electron emission, making the holes at valence levels strongly related to the specific atom initially excited. The dissociation initiated by the Auger process is expected to occur in a limited part of the molecule, producing specific fragment ions. This is called a site-specific fragmentation, and we are now studying its mechanism with various experimental techniques, including partial ion yields and particle coincidence methods.

  • Site-specific fragmentation driven by particular Auger decays of the K-shell excited molecules
  • Specific fragmentation of the K-shell excited molecules studied by electron impact