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Chemistry and Machine Learning Software Packages.

My research topics are intimately connected with the software systems that have been developed over the years. These systems are, in effect, public domain and available for use. However, their use up until now has been primarily under my supervision (due to limited documentation). Though, through the interfaces, they are becoming easier to use, they still don' t have a 'product' status.

The available software has actually two purposes. The first as a tool to perform state of the art research, especially in the field of combustion science and chemistry in general. The software has been used to generate several oxidative combustion mechanisms for larger hydrocabons and has been published in several major journals. These tools can also be used as teaching aids for graduate courses in chemistry. The combustion software can be used to help the student understand the working and oxidative combustion behavior of larger hydrocarbons in a wide variety of temperature and pressure regimes. More generally, with the field of organic chemistry, the extensive database and molecular representation is ideal to study general principles of physical organic chemistry, both in terms of molecular properties and reactive properties. More on this topic can be seen in the Organic Chemistry Projects section.

The available software can be obtained in the download section.

  • webREACTION client Tutorials  ( 4 items )

    Through this set of tutorials, the capabilities of the system are illustrated and the guidelines and groundwork for using the system for the user's own applications is established. For those new to the system, it is suggested to go through all the tutorials. This will give a feel for how the system should be used. The Basics tutorial illustrates the general structure of the menu and fundamental system oriented commands. The Viewing tutorial show how to view the basic chemical objects. The Generation tutorials go through the steps of mechanism generation. The Manipulation tutorials illustrate some useful helping tasks for mechanism generation.

    Just as a hint, some of the tutorials require files from the client directory (and remember to run the system, this client directory has to be set -- under 'View-View System Properties'). These files can be found on the server. Download using 'Files-From Server'.

     

  • Reaction Chemistry  ( 4 items )
    Software developed for analysis of reactions and mechanisms. The most notable of which is the webREACTION client which is a web based interface for detailed mechanism generation and analysis.
  • Machine Learning  ( 1 items )

    A palette of machine learning software is available.

  • Software Download  ( 2 items )

    There are several modes of downloads depending on the user and how the system is to be used. For the most part, the systems are freely available for academic use. Decisions beyond this will be made on a personal basis. All inquires are welcome. The machine learning software and the chemistry based software have not been separated. So downloading under any of the modes gives access to both functionalities.


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