Khimera Key Features
Khimera Capabilities:
- Calculations of rate constants for a wide range of elementary reactions using a variety of present-day theoretical methods
- Molecular data are imported directly from output files of popular Quantum Chemistry codes, including Gaussian, Jaguar, GAMESS
- Integrated Database of kinetic and thermodynamic parameters for a great number of substances, reactions, and chemical mechanisms
- Postprocessing module and program interface to Chemical Workbench for kinetic mechanism testing and validation.
Khimera Allows to Calculate:
Thermodynamic properties of gas-phase substances:
- Heat capacity
- Enthalpy of formation
- Entropy
Transport properties of multicomponent gas mixtures:
- Heat conductivity
- Viscosity
- Diffusion coefficients
Rate constants of elementary processes:
- Thermal chemical reactions in the gas phase
- Heterogeneous reactions at the gas–surface interface
- Vibrational and electronic energy exchange in gases
- Photoexcitation and photodissociation processes
- Plasma chemical processes involving electrons
- Ion-molecular reactions