Award Abstract #0535640
Cyberinfrastructure and Research Facilities: Tools for Ab Initio Molecular Dynamics and Simulation Analysis

NSF Org:	CHE Division of Chemistry
Initial Amendment Date:	August 31, 2005
Latest Amendment Date:	June 22, 2007
Award Number:	0535640
Award Instrument:	Continuing grant
Program Manager:	Robert L. Kuczkowski CHE Division of Chemistry MPS Directorate for Mathematical & Physical Sciences
Start Date:	September 1, 2005
Expires:	August 31, 2009 (Estimated)
Awarded Amount to Date:	$2544502
Investigator(s):	Todd Martinez tjm@spawn.scs.uiuc.edu (Principal Investigator) Mark Gordon (Co-Principal Investigator) Ricky Kendall (Co-Principal Investigator) Masha Sosonkina (Co-Principal Investigator) Brett Bode (Co-Principal Investigator)
Sponsor:	University of Illinois at Urbana-Champaign SUITE A CHAMPAIGN, IL 61820 217/333-2187
NSF Program(s):	SCI TESTBEDS, COLLABORATIVE RESEARCH, PROJECTS, CHEMICAL INSTRUMENTATION
Field Application(s):
Program Reference Code(s):	OTHR, HPCC, 9232, 9217, 9216, 7569, 5978, 5912, 0000
Program Element Code(s):	7368, 7298, 1978, 1938

ABSTRACT

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

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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.


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