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Computational Prediction of Kinetic Rate Constants

Award Information

Agency:
Department of Defense 		Branch:
Air Force 		Award ID:
73364 		Program Year/Program:
2005 / STTR
Agency Tracking Number:
F054-010-0256 		Solicitation Year:
N/A 		Solicitation Topic Code:
N/A 		Solicitation Number:
N/A
Small Business Information
ACES QC, LC
1421 NW 47th Terrace Gainesville, FL 32605
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Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
 
Phase 1
Fiscal Year: 2005
Title: Computational Prediction of Kinetic Rate Constants
Agency / Branch: DOD / USAF
Contract: FA9550-05-C-0094
Award Amount: $99,988.00
 

Abstract:

This proposal addresses AFOSR's task to: "Develop seamless, easy to use, efficient code to calcultate electronic wave functions and potential energy surfaces of molecules and predict kinetic rate constants for reactions a priori." This is a long-unsolved problem, fundamental to chemistry, where quantum chemical methods must be extremely accurate to provide the electronic structure information and the subsequent kinetics approach must be able to preserve that accuracy to yield reliable rate constants. Yet unlike molecular structure and spectra, where computational chemistry has an enormous impact; there is no similar, systematized and calibrated user friendly software available to reliably describe the kinetics aspect of chemistry. To address this problem, we bring together the small business, ACES QC, which has had notable successes in determining rate constants for several atom systems, using coupled-cluster and the ACES II program system; with components of the University of Florida's Quantum Theory Project; and HyperCube, whose widely used HyperChem program offers the tools and ease of use to begin to systematize the computational chemistry kinetics problem to compliment that for structure and spectra; and the guidance of the prominent atmospheric kinetics group at the University of Michigan.

Principal Investigator:

Rodney J. Bartlett
Graduate Research Professor
3523778257
bartlett@qtp.ufl.edu

Business Contact:

Marshall Cory
Senior Scientist
3523768708
cory@qtp.ufl.edu
Small Business Information at Submission:

Aces Qc, Lc
1421 NW 47th Terrace Gainesville, FL 32605

EIN/Tax ID: 593397689
DUNS: N/A
Number of Employees:
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
Research Institution Information:
UNIV. OF FLORIDA
PO Box 118435
Gainesville, FL 32611
Contact: Rodney J. Bartlett
Contact Phone: (352) 392-6984
RI Type: Nonprofit college or university