Award Abstract #0625419
Collaborative Research: Cyberinfrastructure and Research Facilities: Center for Studying Electronic Structure and Spectroscopy of Open-Shell and Electronically Excited Species

NSF Org:	CHE Division of Chemistry
Initial Amendment Date:	August 1, 2006
Latest Amendment Date:	June 23, 2008
Award Number:	0625419
Award Instrument:	Continuing grant
Program Manager:	Robert L. Kuczkowski CHE Division of Chemistry MPS Directorate for Mathematical & Physical Sciences
Start Date:	September 1, 2006
Expires:	August 31, 2009 (Estimated)
Awarded Amount to Date:	$1250600
Investigator(s):	Anna Krylov krylov@usc.edu (Principal Investigator) Clifford Johnson (Co-Principal Investigator) Wee Ling Wong (Former Co-Principal Investigator)
Sponsor:	University of Southern California University Park Los Angeles, CA 90089 213/740-7762
NSF Program(s):	CHEMICAL INSTRUMENTATION
Field Application(s):
Program Reference Code(s):	OTHR, 7569, 0000
Program Element Code(s):	1938

ABSTRACT

Anna Krylov and Wee Ling Wong of the University of Southern California, Joel Bowman of Emory University, and William Polik of Hope College are supported by the NSF Division of Chemistry, under the Cyberinfrastructure and Research Facilities Program. This collaborative project establishes a center for computational studies of electronic structure and spectroscopy of open-shell and electronically excited species, which will (i) develop a model for efficient cyber-technology transfer from the developers of state-of-the-art theoretical methods and software to prospective users whose research will be enhanced by using novel computational tools; and (ii) serve as a testbed for larger scale computational centers by demonstrating how specific needs of a focused groups of users can be addressed. To achieve these goals, training and state-of-the-art computational resources will be provided to diverse experimental groups whose research involves open-shell and electronically excited species, and tools will be developed to facilitate the interpretation of electronic structure calculations in terms of experimentally relevant observables and bonding paradigms. Feedback from experimental groups will guide the center's developments.

This project will serve a diverse community of researchers and educators whose

advanced computational needs are not currently addressed by existing models of cyber infrastructure, such as general purpose lab workstations or large shared computer facilities. With a focus on greater understanding of open-shell and electronically excited species, new theoretical methodologies will be developed and incorporated, as well as new ways of interpretating calculational results in terms of experimental observables. Training will consist of introductory and advanced web courses delivered using novel distance-learning tools, tutorials, manuals, and case studies, as well as series of focused on-site and virtual workshops. A streaming digital library of quantum chemistry concepts will be created and disseminated through the Web. The library can be used by teachers in preparation of courses at levels ranging from high school to graduate studies.

PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH

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A. I. Krylov.  "Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The hitchhiker's guide to Fock space,"  Ann. Rev. Phys. Chem.,  v.59,  2008,  p. 433.

A.A. Golubeva, A.V. Nemukhin, S.J. Klippenstein, L.B. Harding, A.I. Krylov.  "Performance of the spin-flip and multi-reference methods for bond-breaking in hydrocarbons: A benchmark study,"  J. Phys. Chem. A,  v.111,  2007,  p. 13264.

C.M. Oana, A.I. Krylov.  "Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: Theory, implementation, and examples,"  J. Chem. Phys.,  v.127,  2007,  p. 234106.

E. Epifanovsky, A. I. Krylov.  "Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods,"  Mol. Phys.,  v.105,  2007,  p. 2515.

I. Fedorov, L. Koziol, G. Li, H. Reisler, A. I. Krylov.  "Vibronic structure and ion core interactions in Rydberg states of diazomethane: An experimental and theoretical investigation,"  J. Phys. Chem. A,  v.111,  2007,  p. 13347.

I. Fedorov, L. Koziol, G. Li, J.A. Parr, A. I. Krylov, H. Reisler.  "Theoretical and experimental investigations of the electronic Rydberg states of diazomethane: Assignments and state interactions,"  J. Phys. Chem. A,  v.111,  2007,  p. 4557.

L. Koziol, M. Winkler, K.N. Houk, S. Venkataramani, W. Sander, A. I. Krylov.  "The 1,2,3-tridehydrobenzene triradical: 2B or not 2B? The answer is 2A!,"  J. Phys. Chem. A.,  v.111,  2007,  p. 5071.

L. Koziol, Y. Wang, B.J. Braams, J.M. Bowman, A. I. Krylov.  "The theoretical prediction of infrared spectra of trans- and cis- hydroxycarbene calculated using full dimensional ab initio potential energy and dipole moment surfaces,"  J. Chem. Phys.,  v.128,  2008,  p. 204310.

P. A. Pieniazek, A. I. Krylov, S. E. Bradforth.  "Electronic structure of the benzene dimer cation,"  J. Chem. Phys.,  v.127,  2007,  p. 044317.

P. A. Pieniazek, S. A. Arnstein, S. E. Bradforth, A. I. Krylov, C. D. Sherrill.  "Benchmark full configuration interaction and EOM-IP-CCSD results for prototypical charge transfer systems: Noncovalent ionized dimers,"  J. Chem. Phys.,  v.127,  2007,  p. 164110.

T. Kowalczyk, A. I. Krylov.  "Electronic structure of carbon trioxide and vibronic interactions involving Jahn-Teller states,"  J. Phys. Chem. A,  v.111,  2007,  p. 8271.

V. Vanovschi, A. I. Krylov, P. G. Wenthold.  "Structure, vibrational frequencies, ionization energies, and photoelectron spectrum of the para-benzyne radical anion,"  Theor. Chem. Acc.,  v.120,  2008,  p. 45.


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