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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:
2007 / 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 2
Fiscal Year: 2007
Title: Computational Prediction of Kinetic Rate Constants
Agency / Branch: DOD / USAF
Contract: FA9550-07-C-0033
Award Amount: $250,000.00
 

Abstract:

This STTR phase II proposal addresses AFOSR's task to: "Develop seamless, easy to use, efficient code to calculate 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 yield reliable rate constants. Yet unlike molecular structure and spectra, where computational chemistry has had 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 gas phase rate constants for several atom systems, using coupled-cluster and the ACES 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 complement 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
3523926974
bartlett@qtp.ufl.edu

Business Contact:

Mark Ponton
Senior Scientist
3523347280
ponton@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) 392-6974
RI Type: Nonprofit college or university