Chemical Dynamics Software and Simulation System

(CDSSIM System)

SIMULATION MODELS FOR THE VENUS05 CHEMICAL DYNAMICS COMPUTER PROGRAM

Select Type of Simulation Model

• Bimolecular Collisions
      Collision Between Two Gas-Phase Molecule

• Unimolecular Decomposition
      Decomposition of a Vibrationally Excited Molecule

• Intramolecular Dynamics 
      Dynamics of Vibrational Energy Flow Within a Molecule

• Reaction Path Following and VTST
      Following the Reaction Path and Calculating the Variational Transition State Theory (VTST) Rate Constant for association of Two Particles

• Normal Mode Analysis
      Vibrational Frequencies for a Molecule, Surface, Cluster, etc.
  

• S_N2 Dynamics
      Dynamics of Gas-phase X^- + CH₃Y S_N2 Nucleophilic Substitution Reactions


• Minimum Energy Geometry Optimization
      Finding a Minimum Energy Geometry for a Molecule, Surface, Cluster, etc.
  

• Neutral Atom Small Molecule Collision with a Surface
      
  
• Peptide-H⁺ Collisions with Surfaces
      Protonated Peptide Ion Collision with a Surface
  


• Projectile Ion Collision with a Surface
  


• Protonated Peptide Ion Collision with a Neutral Atom or Molecule