Modern Theoretical Chemistry

Modern theoretical chemistry deals with the study of chemical structure and chemical dynamics. The previous concludes studies of: electronic structure, P.E. surfaces, and force fields; vibrational-rotational motion; equilibrium properties of condensed-phase systems and macro-molecules. Chemical dynamics concludes: bimolecular dynamics and therefore the collision theory of reactions and energy transfer; unimolecular rate theory and stability states; condensed-phase and organic compound aspects of dynamics.

  • Time-dependent DFT
  • Quantum Fluid Dynamics (QFD)
  • Photodynamic Control
  • Nonlinear Dynamics
  • Quantum Hydrodynamics
  • Molecules in a laser field, charge carrier mobility, and excitation energy transfer
  • Chemical reactions mechanisms
  • Nucleation, quantum Brownian motion, and the third law of thermodynamics
  • Transport properties of binary mixtures

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