A. Clark Publications List
(in chronological order)
Updated April 2008
1) A phenyliodonium ylide as a precursor for dicarboethoxycarbene: Demonstration of a strategy for carbene generation, M. B. Camacho, A. E. Clark, T. Liebrecht, and J. P. DeLuca, J. Am. Chem. Soc. (2000), 122, 5210-5211.
2) UDFT and MCSCF descriptions of the photochemical Bergman cyclization of enediynes, A. E. Clark, E. R. Davidson, and J. M. Zaleski, J. Am. Chem. Soc. (2001) 123, 2650-57.
3) Local Spin, A. E. Clark, and E. R. Davidson, J. Chem. Phys. (2001), 115, 7382-7392.
4) Model studies of hydrogen-atom abstraction by ortho-, meta-, and para-benzynes, A. E. Clark and E. R. Davidson, J. Am. Chem. Soc. (2001), 123, 10691-10698.
5) Local Spin II, E. R. Davidson, and A. E. Clark Molec. Phys. (2002), 100, 373-383.
6) Local Spin III: Wave function analysis along a reaction coordinate, H atom Abstraction and addition processes of benzyne, A. E. Clark, and E. R. Davidson, J. Phys. Chem. A (2002) 106, 6890-6896.
7) Model molecular magnets, E. R. Davidson, and A. E. Clark, J. Phys. Chem. A (2002), 106, 7456-7461.
8) Photo-thermally induced cyclization of metalloenediynes via near-infrared ligand-to-metal charge transfer excitation, B. Kraft, N. L. Coalter, A. E. Clark, J. C. Huffman, and J. M. Zaleski, Inorg. Chem. (2003), 42, 1663-1672.
9) p-Benzyne derivatives that have exceptionally small singlet-triplet gaps and even a triplet ground state, A. E. Clark, E. R. Davidson, J. Org. Chem. (2003), 68, 3387-3396.
10) Population analyses based upon projection operators, A. E. Clark, E. R. Davidson, Int. J. Quant. Chem. (2003), 93, 384-394.
11) Isolation of electronic from geometric contributions to Bergman cyclization of metalloenediynes, S. Bhattacharyya, A. E. Clark, M. Pink, J. M. Zaleski, Chem. Comm (2003), 10, 1156-1157.
12) A TDDFT description of the low-energy excited states of copper and zinc metalloenediynes, A. E. Clark, E. R. Davidson, J. M. Zaleski, Chem. Comm., (2003), 23, 2876-2877.
13) Density and wave function analysis of actinide complexes: What can fuzzy atom, atoms-in-molecules, Mulliken, Löwdin, and natural population analysis tell us?, A. E. Clark, J. Sonnennberg, P. J. Hay, R. L. Martin, J. Chem. Phys. (2004), 121, 2563-2570.
14) Spin polarization and annihilation for radicals and diradicals, E. R. Davidson, A. E. Clark, Int. J. Quant. Chem. (2005), 103, 1-9.
15) 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.
16) Ligand substituent effect observed for ytterbocene 4'-cyano-2,2':6',2' '-terpyridine, J.M. Veauthier, E. J. Schelter, C. J. Kuehl, A. E. Clark, B. L. Scott, D. E. Morris, R. L. Martin, J. D. Thompson, J. L. Kiplinger, K. D. John, K. D., Inorg. Chem. (2005), 44, 5911.
17) TDDFT Studies of the Photoswitching of the Two-Photon Absorption Spectra in Stilbene, Metacyclophenadiene, and Diarylethene Chromophores, A. E. Clark, J. Phys. Chem. A. (2006), 110, 3790.
18) Löwdin Population Analysis With and Without Rotational Variance , G. Bruhn, E. R. Davidson, I. Mayer, A. E. Clark, Int. J. Quant. Chem., (2006), 106, 2065.
19) Analysis of wave functions for open-shell molecules, E. R. Davidson, A. E. Clark, Phys. Chem. Chem. Phys. (2007), 9, 1881.
20) DFT Characterization of the Optical and Redox Properties of Natural Pigments Relevant to Dye-Sensitized Solar Cells, C. Qin, A. E. Clark, Chem. Phys. Lett. (2007), 438, 26-30.
21) Correlations between rheological properties of zinc carboxylate liquids and molecular structure, S. C. Peterangelo, R. T. Hart, A. E. Clark, J. Phys. Chem. B, (2007), 111, 7073-7077.
22) Beyond exciton theory: A time-dependent DFT and Franck-Condon study of perylene diimide and its chromophoric dimer, A. E. Clark, C. Qin, A. D. Q. Li, J. Am. Chem. Soc., (2007), 129, 7586-7595.
23) Mechanisms of Water Oxidation Catalyzed by Ruthenium Diimine Complexes, J. K. Hurst, J. L. Cape, A. Clark, S. Das, C. Qin., Inorg. Chem. (2008), 47, 1753-1764.
24)
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Density Functional and Basis Set Dependence of Predicted Ln(H2O)83+ Properties. J. Comp. Theory. Chem. (2008),
ASAP article http://dx.doi.org/10.1021/ct700317p.
Recent News!
6/20/07: Aurora co-organizes "The Chemistry of Advanced Nuclear Energy Systems" symposium at the Northwest Regional ACS meeting.
5/15/07: Our PCCP article "Analysis of wave functions for open-shell molecules" is one of the top 10 most downloaded articles of April 2007!
5/1/07: Our JACS paper "Beyond Exciton Theory: A time-dependent DFT and Franck-Condon study of perylene diimide and its chromophoric dimer" is published (pdf).
4/1/07: Changyong's paper "DFT Characterization of the Optical and Redox Properties of Natural pigments Relevant to Dye-Sensitized Solar Cells” published in Chem. Phys. Lett. (pdf)
3/25/07: Aurora presents 3 talks and chairs 2 sessions at the Spring ACS meeting in Chicago. She also organized a congratulatory 70th birthday dinner for Ernest Davidson...Whew!