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Aurora Clark Publications

2014



58. Samuels, A. C.; Victor, E. M.; Clark, A. E.; Wall. N. A.  Rh(III) Extraction by Phosphinic Acids Solvent Extraction and Ion Exchange, 2014, submitted

57. Parmar, P.; Samuels, A.; Clark, A. E. Applications of Polarizable Continuum Models to Determine Accurate Solution-phase Thermochemical Values Across a Broad Range of Cation Charge – The Case of U(III-VI), Journal of Chemical Theory and Computation, 2014, submitted. 

56. Samuels, A.; Boele, C. A.; Bennett, K. T.; Clark, S. B .; Wall, N. A.; Clark, A. E. An Integrated Computational and Experimental Protocol for Understanding Rh(III) Speciation in Hydrochloric and Nitric Acid Solutions Inorganic Chemistry 2014 submitted.

55. Ozkanlar, A.; Zhou, T.; Clark, A. E. Towards a Unified Descriptions of Hydrogen Bond Networks of Liquid Water: A Dynamics Based Approach Journal of Chemical Physics 2014 submitted.

54. Yang, X.; Clark, A. E. Preferential Solvation and Crystallization/Dissolution Mechanisms in Metal Organic Frameworks Inorganic Chemistry 2014, http://dx.doi.org/10.1021/ic5006659

53. Wang, C. -H. W.; Bai, P.;  Siepmann, J. I.; Clark, A. E. Deconstructing hydrogen bond networks of solvents confined in nanoporous materials: Implications for alcohol-water separation Journal of Physical Chemistry C 2014, http://dx.doi.org/10.1021/jp502867v

52. Hauck, B. C.; Davis, E. J.; Clark, A. E.; Siems, W. F.; Harden, C. S.; McHugh, V. M.; Hill, H. H. Jr. Using Ion Mobility Measurements to Determine the Water Content of a Drift Gas in Ion Mobility Spectrometry, Analytical Chemistry, 2014, 368, 37-44

51. Ghadar Y.; Clark A.E. Intermolecular Network Analysis of the Liquid and Vapor Interfaces of Pentane and Water: Microsolvation Does Not Trend with Interfacial Properties,  Physical Chemistry Chemical Physics201416, 12475 – 12487.

50. A. Ozkanlar, M.P. Kelley, and A. E. Clark “Water Organization and Dynamics on Mineral Surfaces Interrogated by Graph Theoretical Analyses of Intermolecular Chemical Networks”, Minerals, 2014, 4, 118-129.

49. A. Ozkanlar and A. E. Clark ChemNetworks: A Complex Network Analysis Tool For Chemical Systems, Journal of Computational Chemistry 2014, 35, 495-505.



2013



48. Parmar, P. K.; Peterson, K. A.; Clark, A. E. Static Electric Dipole Polarizabilities of Tri- and Tetravalent U, Np, and Pu Ions, Journal of Physical Chemistry A, 2013117, 11874-11880.

47. Ozkanlar, A.; Samuels, A.; Clark, A. E.  A Proposed Mechanism for Controlling Hydride Formation in Transition Metal Doped Mg Using an External Magnetic Field, Chemical Physics Letters 2013, 560, 10-14.

46. Kuta, J.; Wang, Z.; Wisuri, K.; Wander, M. C. F.; Wall, N. A.; Clark, A. E. Aqueous Surface chemistry of alpha-Uranophane. Geochimica Cosmochimica Acta, 2013, 103, 184-196.



2012


45. Ozkanlar, A.; Clark, A. E. Sensitivity of the Properties of Ruthenium “Blue Dimer” to Method, Basis Set, and Continuum Model, J. Chem. Phys. 2012, 136, 204104. Link to article

44. Hudelson, M.; Mooney, B. L.; Clark, A. E. Determining Polyhedral Arrangements of Atoms Using PageRank. J. Math. Chem. 2012, 50, 2342. Link to article

43.      Mooney, B. L.; Corrales, L. R.; Clark, A. E. Novel Analysis of Cation Solvation Using Graph Theoretic Approaches J. Phys. Chem. B. 2012, 116, 4263Link to article

42.      Zakharova, N. L.; Crawford, C. L.; Hauck, B. C.; Hill, H. H.; Clark, A. E. An Assessment of Computational Methods for Obtaining Gas Phase Structural Information of Moderately Flexible Biomolecules from Ion Mobility Spectrometry Measurements, J. Am. Soc. Mass Spect. 2012, 23, 792.

41. Mooney, B. L.; Corrales, L. R.; Clark, A. E. moleculaRnetworks: an Integrated Graph Theoretic and Data Mining Tool to Explore Solvent Organization in Molecular Simulation. J. Comp. Chem2012, 33, 853.Link to article

40.      Ghadar, Y.; Clark, A. E. Coupled-cluster, Moller-Plesset (MP2), density-fitted local MP2, ans DFT Examination of the Energetic and Structural Features of Hydrophobic Solvation, J. Chem. Phys. 2012136, 054305. Link to Article

39.     Taw, F. L.; Clark, A. E.; Mueller, A. H.; Janicke, M. T.; Cantat, T.; Scott, B. L.; Hay, P. J.; Hughes, R. P.; Kiplinger, J. K. Titanium(IV) Trifluoromethyl Complexes: New Perspectives on Bonding from Organometallic Fluorcarbon Chemistry.Organometallics2012, 31, 1484.



2011



38. Hurst, J. K.; Clark, A. E. Mechanisms of Water Oxidation Catalyzed by Ruthenium Coordination Complexes, Prog. Inorg. Chem.2011, 57, 1 – 54.

37.      Kuta, J.; Wander, M. C. F.; Wang, Z.; Jian, S.; Wall, N. A.; Clark, A. E. Trends in Ln(III) Sorption to Quartz Assessed by Molecular Dynamics Simulations and Laser Induced Fluorescence Studies. J. Phys. Chem. C, 2011115, 21120.

36.  Ozkanlar, A.; Cape, J.; Hurst, J. Clark, A. E. “Covalent-hydration” Reactions in Model Monomeric Ru 2,2′-bipyridine Catalysts: Spectroscopic Signatures and Thermodynamic Favorability as a Function of Metal Oxidation and Overall Spin States, Inorg. Chem. 2011, 50, 8177.



2010



35.     Takami, T.; Clark, A. E.; Mazur, U.; Hipps, K. W. Building Self-Assembled Molecular Layers with Axially Substituted Titanium Phthalocyanines, Langmuir, 2010, 26, 12709.

34.      Kuta, J.; Clark, A. E.  Trends in Aqueous Hydration Across the 4f Period Assessed by DFT, MP2, and MCSCF Methods, Inorg. Chem. 2010, 49, 7808.

33.      Waldher, B.; Kuta, J.; Chen, S.; Henson, N.; Clark, A. E.  ForceFit: A Code to Fit Classical Force Fields to Quantum Mechanical Potential Energy Surfaces, J. Comput. Chem. 2010, 31, 2307.

32.         Wander, M. C. F.; Clark, A. E. Gradient Fit Function for 2-Body Potential Energy Surfaces Based Upon a Harmonic Series. Mol. Sim. 2010, 31, 2307.



2009



31.      Kvamme, B.; Wander, M. C. F.; Clark, A. E. The Role of Basis Set Superposition Error in Water Addition Reactions to Ln(III). Int. J. Quant. Chem. 2009, ASAP Article.   Link to Article

30.         Wander, M. C. F.; Kubicki, J. D.; Clark, A. E.; Schoonen, M. A. Ferrous Iron Reduction of Superoxide – a Proton Coupled Electron Transfer 4-Point Test. J. Phys. Chem. A 2009 113, 1020-1025.  Link to Article

29.       Bhattacharrryya, S.; Clark, A. E.; Pink, M.; Zaleski, J. M. Structure Modulated Electronic Structure Contributions to Metalloenediyne Reactivity: Synthesis and Thermal Bergman Cyclization of MLX2 Compounds. Inorg. Chem. 2009, 48, 3916-3925.   Link to Article

28.   Clark, A. E.; Bhattacharryya, S.; Zaleski, J. M. Density Functional Analysis of Ancillary Ligand Electronic Contributions to Metal-Mediated Enediyne Cyclization. Inorg. Chem. 2009, 48, 3926-3933.    Link to Article



2008



27.        Wander, M. C. F.; Clark, A. E. Structural and Dielectric Properties of Quartz-Water Interfaces. J. Phys. Chem. C 2008, 112 19986-19994.    Link to Article

26.        Wander, M. C. F.; Clark, A. E. Hydration Properties of Aqueous Pb(II) Inorg. Chem. 2008 47, 8233-8241.

Link to Article

25.        Dinescu, A.;  Clark, A. E. Thermodynamic and Structural Features of Aqueous Ce(III), J. Phys. Chem. A 2008 12, 11198-11206.    Link to Article

24.        Clark, A. E. Density Functional and Basis Set Dependence of Predicted Ln(H2O)83+ Properties. J. Comp. Theory Chem. 2008, 4, 708.     Link to Article

23.        Hurst, J. K.; Cape, J. L.; Clark, A. E.; Das, S.; Qin, C. Mechanisms of Water Oxidation Catalyzed by Ruthenium Diimine Complexes. Inorg. Chem. 2008, 47, 1753-1764.  Link to Article



2007



22.       Clark, A. E.; Qin, C.; Li, A. D. Q. Beyond exciton theory: A time-dependent DFT and Franck-Condon study of perylene diimide and its chromophoric dimer. J. Am. Chem. Soc. 2007, 129, 7586.   Link to Article

21.       Peterangelo, S. C.; Hart,  R. T.; Clark,  A. E. Correlations between rheological properties of zinc carboxylate liquids and molecular structure. J. Phys. Chem. B 2007, 111, 7073.   Link to Article

20.        Qin, C.; Clark, A. E. DFT Characterization of the Optical and Redox Properties of Natural Pigments Relevant to Dye-Sensitized Solar Cells. Chem. Phys. Lett. 2007, 438, 26.     Link to Article

19.        Davidson, E. R.; Clark, A. E. Analysis of wave functions for open-shell molecules. Phys. Chem. Chem. Phys. 2007, 9, 1881.   Link to Article



2006



18.         Clark, A. E. TDDFT Studies of the Photoswitching of the Two-Photon Absorption Spectra in Stilbene, Metacyclophenadiene, and Diarylethene Chromophores. J. Phys. Chem. A. 2006, 110, 3790.   Link to Article

17.          Bruhn, G.;  Davidson, E. R.;  Mayer, I.; Clark, A. E. Löwdin Population Analysis With and Without Rotational Variance. Int. J. Quant. Chem. 2006, 106, 2065.  Link to Article



2005



16.            Veauthier, J. M.; Schelter, E. J.; Kuehl, C. J.; Clark, A. E.; Scott, B. L.; Morris, D. E.; Martin, R.L.; Thompson, J. D.; Kiplinger, J. K.; John, K. D. Ligand substituent effect observed for ytterbocene 4′-cyano-2,2′:6′,2′ ‘-terpyridine, Inorg. Chem.  2005, 44, 5911.   Link to Article

15.         Clark, A. E.;  Martin, R. L.; Hay, P. J.; Green, J. C.; Jantunen, K.C.; Kiplinger, J. L. 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), J. Phys. Chem. A. 2005, 109, 5481.  Link to Article

14.            Davidson, E. R.; Clark, A. E. Spin polarization and annihilation for radicals and diradicals, Int. J. Quant. Chem. 2005, 103, 1.   Link to Article



2004



13.       Clark, A. E.; Sonnennberg, J.; Hay, P. J.; Martin, R. L. A TDDFT description of Density and wave function analysis of actinide complexes: What can fuzzy atom, atoms-in-molecules, Mulliken, Löwdin, and natural population analysis tell us? J. Chem. Phys. 2004, 121, 2563.   Link to Article



2003



12.          Clark, A. E.; Davidson, E. R.; Zaleski, J. M. A TDDFT description of the low-energy excited states of copper and zinc metalloenediynes. Chem. Comm. 2003, 23, 2876.

Link to Article

11.            Bhattacharyya, S.; Clark, A. E.; Pink, M.; Zaleski, J. M. Isolation of electronic from geometric contributions to Bergman cyclization of metalloenediynes. Chem. Comm. 2003, 10, 1156.   Link to Article

10.          Clark, A. E.; Davidson, E. R. Population analyses based upon projection operators. Int. J. Quant. Chem. 2003, 93, 384.   Link to Article

9.          Clark, A. E.; Davidson, E. R. p-Benzyne derivatives that have exceptionally small singlet-triplet gaps and even a triplet ground state. J. Org. Chem. 2003, 68, 3387.   Link to Article

8.       Kraft, B.; Coalter, N. L.; Clark, A. E.; Huffman, J. C.; Zaleski, J. M. Photo-thermally induced cyclization of metalloenediynes via near-infrared ligand-to-metal charge transfer excitation. Inorg. Chem. 2003, 42, 1663. Link to Article



2002



7.          Davidson, E. R.; Clark, A. E. Model molecular magnets. J. Phys. Chem. A 2002, 106, 7456.   Link to Article

6.      Clark, A. E.; Davidson, E. R. Local Spin III: Wave function analysis along a reaction coordinate, H atom Abstraction and addition processes of benzyne. J. Phys. Chem. A 2002, 106, 6890.   Link to Article

5.          Davidson, E. R.; Clark, A. E. Local Spin II. Molec. Phys. 2002, 100, 373.   Link to Article



2001



4.          Clark, A. E.; Davidson, E. R. Model studies of hydrogen-atom abstraction by ortho-, meta-, and para-benzynes. J. Am. Chem. Soc. 2001, 123, 10691.   Link to Article

3.           Clark, A. E.; Davidson, E. R.Local Spin. J. Chem. Phys. 2001, 115, 7382.   Link to Article

2.         Clark, A. E.; Davidson, E. R.; Zaleski,  J. M. UDFT and MCSCF descriptions of the photochemical Bergman cyclization of enediynes. J. Am. Chem. Soc. 2001, 123, 2650.   Link to Article



2000



1.      Camacho, M. B.; Clark, A. E.; Liebrecht, T.; DeLuca, J. P. A phenyliodonium ylide as a precursor for dicarboethoxycarbene: Demonstration of a strategy for carbene generation. J. Am. Chem. Soc. 2000, 122, 5210.

Link to Article

Workshop Reports and Conference Proceedings

DOE Office of Science Workshop on Computational Materials Science and Chemistry for Innovation, Separations and Fluidic Processes Panel member: http://www.ornl.gov/sci/cmsinn/

DOE BES Basic Research Needs for Advanced Nuclear Energy Systems, Predictive Modeling and Simulation panel member: http://www.sc.doe.gov/bes/reports/files/ANES_rpt.pdf

Clark, S. B.; Nash, K.; Benny, P.; Clark, A. E.; Wall, N. A.; Wall, D.; Yoo, C. -S. Radiochemistry Education at Washington State University: Sustaining Academic Radiochemistry for the Nation, American Institute of Physics Conference Proceedings, 2009.