Aurora Clark
Assistant Professor |
Address
Fulmer 102
Pullman, WA 99164-4630
(509) 335-3362
email: auclark@wsu.edu
Group Website
Computational Actinide Science at WSU (CANS)
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Education |
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Post-doctoral Fellow, 2003-2005
Los Alamos National Laboratory, Los Alamos, NM
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- Ph.D. Theoretical Chemistry, 2003
Indiana University, Bloomington, IN
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- BS Chemistry, 1999
Central Washington University, Ellensburg, WA
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Research |
Multiscale Computational Chemistry
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We are interested in how organization at the molecular and mesoscales (0-15 ang.) influences chemical reactivity, reaction mechanisms, and physical observables like UV-vis spectra, conductivity, etc. Organization in a wide array of systems is examined, having relevance to:
- Materials science
- Environmental chemistry
- Gas-phase and solution based separations processes
To attack these problems accurate ab initio information is needed (often from density functional theory - DFT), which is then correlated to or embedded within a classical physics method (molecular dynamics). This may require the development of new algorithms or analysis methods and new classical potentials.
Specific ongoing projects include:
- Development of new classical interatomic potentials for f-elements using density functional theory
- Environmental remediation of radioactive elements (nuclear waste forms, f-elements in solution, f-element mineral interactions)
- Organization of polymers in solution and at organic-aqueous phase boundaries (foldamers, interphase chemistry)
Regardless of the area of application, students within the group get a strong foundation in quantum chemistry, learn how to use and program electronic structure codes, gain experience in classical molecular dynamics, and are exposed to a broad range of chemical problems that have a significant impact in our day-to-day lives.
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Publications |
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- "Beyond exciton theory: A time-dependent DFT and Franck-Condon Study of perylene diimide and its chromphoric dimer"A. E. Clark, C. Qin, A. D. Li, J. Am. Chem. Soc. (2007), 129, 7586
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- "TDDFT studies of the photoswitching of the two-photon absorption spectra in stilbene, metacyclophenadiene, and diarylethenes chromophores" A. E. Clark, J. Phys. Chem. A. (2006), 110, 3790. pdf
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- "Electronic structure, excited states, and photoelectron spectra of uranium, thorium, and zirconium bis(ketimido) complexes (C5R5)2M[-N=CPh2]2 (M = Th, U, Zr; R = H, CH3)", A. E. Clark, R. L. Martin, P. J. Hay, J. C. Green, K. C., Jantunen, J. L. Kiplinger, J. Phys. Chem. A. (2005), 109, 5481-5491. pdf
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