Todd Martinez of the University of Illinois, and Mark Gordon, Brett Bode, Ricky Kendall, and Masha Sosonkina of Iowa State University are supported by the NSF Divisions of Chemistry and Shared Cyberinfrastructure, under the Cyberinfrastructure and Research Facilities Program. This project will link state-of-the-art molecular dynamics techniques with electronic structure methods in a publicly available computer code, for use by both experts and non-experts interested in determining chemical reaction mechanisms. A graphical user interface will allow fast simulation setups, and a database-driven analysis tool will couple automated archived results with sophisticated multi-dimensional analysis.
The determination of reaction mechanisms is a major activity in chemistry, and is used to explain existing experimental data as well to assess the feasibility of new experiments. Outcomes of this project include publicly available software tools, along with a workshop for dissemination, that will allow for reaction rate estimation, simulation of ultra-fast experiments, enumeration of local minima, and automatic generation of steady-state spectra.
PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH
(Showing: 1 - 8 of 8).
B. G. Levine, J. D. Coe, A. M. Virshup, and T. J. Martinez.
"Implementation of Ab Initio Multiple Spawning in the MolPro Quantum Chemistry Package,"
Chem. Phys.,
v.347,
2008,
p. 3.
Coe, JD; Levine, BG; Martinez, TJ.
"Ab initio molecular dynamics of excited-state intramolecular proton transfer using multireference perturbation theory,"
JOURNAL OF PHYSICAL CHEMISTRY A,
v.111,
2007,
p. 11302
- 11310.
Hudock, HR; Levine, BG; Thompson, AL; Satzger, H; Townsend, D; Gador, N; Ullrich, S; Stolow, A; Martinez, TJ.
"Ab initio molecular dynamics and time-resolved photoelectron spectroscopy of electronically excited uracil and thymine,"
JOURNAL OF PHYSICAL CHEMISTRY A,
v.111,
2007,
p. 8500
- 8508.
Lee, AMD; Coe, JD; Ullrich, S; Ho, ML; Lee, SJ; Cheng, BM; Zgierski, MZ; Chen, IC; Martinez, TJ; Stolow, A.
"Substituent effects on dynamics at conical intersections: alpha,beta-enones,"
JOURNAL OF PHYSICAL CHEMISTRY A,
v.111,
2007,
p. 11948
- 11960.
M. H. Kim, L. Shen, H. Tao, T. J. Martinez, and A. G. Suits.
"Conformationally controlled chemistry: Excited state dynamics dictate ground state dissociation,"
Science,
v.315,
2007,
p. 1561.
M. Sosonkina.
"Scalable Dynamic Adaptations for Electronic Structure Calculations,"
Parallel Computing 2007 (ParCo-07), Aachen-Juelich, Germany,
2007,
N. Ustemirov and M. Sosonkina.
"Efficient Execution of Parallel Electronic Structure Calculations on SMP Clusters,"
Proceedings of Cluster 2005, Boston, MA, September 2005,
2005,
p. 1.
N. Ustemirov, M. Sosonkina, M. S. Gordon, and M. W. Schmidt.
"Dynamic Algorithm Selection in Parallel GAMESS Calculations,"
Proceedings of the 2006 International Conference on Parallel Processing (ICPP-06), Columbus, OH, August, 2006,
2006,
p. 489.
(Showing: 1 - 8 of 8).
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