Dear colleagues!

     With permission from SCM, we would like to inform you about kinetics
software that can work together with ADF. Using the ADF package you
can study a molecule and obtain extensive data on the molecule as a
result of your calculations (energies, geometry, vibrational
frequencies, transition states, etc.).
    Now you may get an additional opportunity to use these data in order
to estimate the kinetic parameters of elementary chemical processes.
The Khimera (Unix platform) and Chemical Workbench (Windows platform)
programs developed by Kintech (http://www.kintech.ru ) can read ADF
output files and extract the numerical information required to calculate
the rate constants of elementary chemical reactions based on the available
theoretical models, like statistical theory or transition state theory
models, etc.
   Combining these data with the built-in database of kinetic, thermodynamic,
and other parameters of substances and reactions, you can develop a detailed
kinetic mechanism of the process of interest.
    Finally, the mechanism developed in this way can be verified by examining
the process kinetics at the reactor level.
A wide range of reactor models are available for the examination of
reaction kinetics for both homogenous and heterogeneous systems. These
opportunities give you a chance to efficiently use your
quantum-chemical data for the analysis of real chemistry under various
conditions. This allows quantum chemists to easily present their
results in a form that can be used directly by experimental chemists
or even chemical engineers.
   ADF users who are interested in this functionality may download Demo
version of Khimera from our website http://www.kintech.ru

Sincerely,

Elena Shulakova
=======================
KINTECH Ltd
tel: +7 (095) 196-7362
fax: +7 (095) 196-6278
email: Shulakova_at_kintech.ru
Received on 2004-10-13 15:10:50