SBIR-STTR Award

Development Of Am1 Semi-Empirical Parameters For The Group Iii, V, And Vi Elements
Award last edited on: 10/7/2002

Sponsored Program
SBIR
Awarding Agency
DOD : Army
Total Award Amount
$50,000
Award Phase
1
Solicitation Topic Code
A93-013
Principal Investigator
James J P Stewart

Company Information

Stewart Computational Chemistry

15210 Paddington Circle
Colorado Springs, CO 80921
   (719) 488-9416
   MrMOPAC@OpenMOPAC.net
   www.OpenMOPAC.net
Location: Single
Congr. District: 05
County: El Paso

Phase I

Contract Number: ----------
Start Date: ----    Completed: ----
Phase I year
1993
Phase I Amount
$50,000
Reference data abstracted from literature sources, such as NIST and JANAF, as well as original research publications, will be used in the construction of data-sets. These data-sets will be suitable for use in parameterizing elements at the AM1 level, and, with appropriate modification, for parameterizing elements for other semi-empirical methods. As several elements in Groups III, V, and VI have already been successfully parameterized at the AM1 level, and as the amount of reference data for some elements is known to be very small, the focus of this work will be on the elements Gallium, Arsenic, Selenium, Antimony and Tellurium. An attempt will be made to develop a working set of parameters in order to determine the feasibility of more complete parameterizations. The results of earlier parameterization projects indicated that a two-way dialog between the research group carrying out the parameterization and field users of the parameter sets is essential.

Phase II

Contract Number: ----------
Start Date: ----    Completed: ----
Phase II year
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Phase II Amount
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