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Computational Prediction of Kinetic Rate Constants

Award Information
Agency: Department of Defense
Branch: Air Force
Contract: FA9550-05-C-0065
Agency Tracking Number: F054-010-0217
Amount: $99,982.00
Phase: Phase I
Program: STTR
Solicitation Topic Code: AF05-T010
Solicitation Number: N/A
Timeline
Solicitation Year: 2005
Award Year: 2005
Award Start Date (Proposal Award Date): 2005-08-01
Award End Date (Contract End Date): 2006-05-01
Small Business Information
6300 Gateway Dr.
Cypress, CA 90630
United States
DUNS: 614108918
HUBZone Owned: No
Woman Owned: No
Socially and Economically Disadvantaged: No
Principal Investigator
 Dmitry Altshuller
 Principal Investigator
 (714) 224-4410
 daltshuller@sara.com
Business Contact
 Parviz Parhami
Title: Chief Executive Officer
Phone: (714) 224-4410
Email: pparhami@sara.com
Research Institution
 UNIV. OF MINNESOTA
 Wayne L Gladfelter
 
Dept. of Chemistry, Smith Hall, 207 Pleasant Street SE
Minneapolis, MN 55455
United States

 (612) 624-6000
 Nonprofit college or university
Abstract

The proposal describes a solution offered by SARA, Inc and its partner, University of Minnesota in response to the problem of computational prediction of kinetic rate constants. The proposed solution is based on the POLYRATE program developed by computational chemistry group at the University of Minnesota. The program accepts electronic structure file as input and evaluates the rate constants using the formalism of generalized transition state theory and variational transition state theory, both of which are improvements over the classical transition state theory. Proposed work will focus on extending the applicability of POLYRATE to wider types of chemical reactions and on implementing error estimates in the calculations. The plan for developing a seamlessly integrated electronic structure and chemical kinetics tool will be based on analysis and assessment of electronic structure tools also developed by the same group at the University of Minnesota. The final deliverable of the Phase I will be a system-level specification of the new integrated tool. Phase II work will proceed to actually design, test and implement the tool from this specification.

* Information listed above is at the time of submission. *

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