Recent Publications

482. "Methane Oxidation to Acetic Acid Catalyzed by Pd2+ Cations in the Presence of Oxygen" (with Mark Zerella and Argyris Kahros) Journal of Catalysis 237 111-117 (2006).

483. "Nature, Density, and Catalytic Role of Exposed Species on Dispersed VOx/CrOx/Al2O3 Catalysts" (with Shuwu Yang and Enrique Iglesia) Journal of Physical Chemistry B 110 2732-2739 (2006).

484. "Study of the Elementary Processes Involved in the Selective Oxidation of Methane over MoOx/SiO2" (with Nicholas Ohler) Journal of Physical Chemistry B 110 (6) 2700-2709 (2006).

485. "Thermolytic Molecular Precursor Route to Site-Isolated Vanadia-Silica Materials and their Catalytic Performance in Methane Selective Oxidation" (with Daniel Ruddy, Nicolas Ohler and T. Don Tilley) Journal of Catalysis 238 (2) 277-285 (2006).

486. "Influence of Solvent Composition on the Kinetics of Cyclooctene Epoxidation by Hydrogen Peroxide Catalyzed by Iron(III) [tetrakis(pentafluorophenyl)] porphyrin, chloride [(F20TPP)FeCl]" (with Ned Stephenson) Inorganic Chemistry 45 (6) 2758-2766 (2006).

487. "Stoichiometric and Catalytic Arene Activations by Platinum Complexes Containing Bidentate Monoanionic Nitrogen-based Ligands" (with Dmitry Karshtedt, Jennifer McBee and T. Don Tilley) Organometallics 25 (7) 1801-1811 (2006).

488. "Density Functional Theory Analysis of the Reaction Pathway for Methane Oxidation to Acetic Acid Catalyzed by Pd2+ in Sulfuric Acid" (with Shaji Chempath) Journal of the American Chemical Society 128 (14) 4650-4657 (2006).

489. "Characterization of Cu-ZSM-5 Prepared by Solid-State Ion Exchange of H-ZSM-5 with CuCl" (with Yihua H. Zhang and Ian J. Drake) Chemistry of Materials 18 (9) 2347-2356 (2006).

490. "An Efficient Self-Consistent Field Method for Large Systems of Weakly Interacting Components" (with Rustam Z. Khaliullin and Martin Head-Gordon) Journal of Chemical Physics 124 (20) Art. No. 204105 (2006).

491. "A Tribute to Heinz Heinemann" (with K. Klier) Catalysis Reviews-Science and Engineering 48 (2) i-iii (2006).

492. "Quantum Mechanical Single Molecule Partition Function from Path Integral Monte Carlo Simulations" (with Shaji Chempath and C. Predescu) Journal of Chemical Physics 124 (23) Art. No. 234101 (2006).

493. "An In Situ AIK-edge XAS Investigation of the Local Environment of H+- and Cu+-Exchanged USY and ZSM-5 Zeolites" (with Ian J. Drake, Yihua J. Zhang and M. K. Gilles) Journal of Physical Chemistry B 110 (24) 11665-11676 (2006).

494. "The Local Environment of Cu+ in Cu-Y Zeolite and its Relationship to the Synthesis of Dimethyl Carbonate" (with Ian J. Drake, Yihua J. Zhang and Daniel Briggs) Journal of Physical Chemistry B 110 (24) 11654-11664 (2006).

495. "Effects of Methanol on the Thermodynamics of Iron(III) [Tetrakis(pentafluorophenyl)] Porphyrin Chloride Dissociation and the Creation of Catalytically Active Species for the Epoxidation of Cyclooctene" (with Ned Stephenson) Inorganic Chemistry 45 (14) 5591-5599 (2006).

496. "An Investigation of the Factors Influencing the Activity of Cu/CexZr1-xO2 for Methanol Synthesis via CO Hydrogenation" (with K. A. Pokrovski) Journal of Catalysis 241 (2) 276-286 (2006).

497. "Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package" (with Y. Shao, L Molnar, Y. Jung, et al) Physical Chemistry Chemical Physics 8 (27) 3172-3191 (2006).

498. "The Influence of Substrate Composition on the Kinetics of Olefin Epoxidation by Hydrogen Peroxide Catalyzed by Iron(III) [Tetrakis(pentafluorophenyl)] Porphyrin" (with Ned Stephenson) Journal of Molecular Catalysis A: Chemical 258 231-235 (2006).

499. "Nitrous Oxide Decomposition over Fe-ZSM-5 in the Presence of Nitric Oxide: A Comprehensive DFT Study" (with A. Heyden, N. Hansen, F. J. Keil) Journal of Physical Chemistry B, 110, 17096-17114 (2006).

500. "Pt-Catalyzed Oxidative Carbonylation of Methane to Acetic Acid in Sulfuric Acid" (with M. Zerella) Journal of Molecular Catalysis A: Chemical, 259, 296-301 (2006).

501. "Effect of Dopants on the Activity of Cu/M0,3Zr0.7O2 (M = Ce, Mn, and Pr) for CO Hydrogenation to Methanol" (with K. A. Pokrovski) Journal of Catalysis, 244, 43-51 (2006).

502. "Synthesis of Dimethyl Carbonate and Dimethoxy Methane over Cu-ZSM-5" (with Y. H. Zhang, I. J. Drake, D. N. Briggs) Journal of Catalysis, 244, 219-229 (2006).

503. "Efficient Evaluation of the Error Vector in the Direct Inversion in the Interactive Subspace Scheme," (with R. Z. Khaliullin, M. Head-Gordon) Chemical Physics Letters, 418, 359 (2006).

504. "Stoichiometric and Catalytic Reactions Involving Si-H Bond Activation by Rh and Ir Complexes Containing a Pyrolindolide Ligand" (with D. Karshtedt, T. D. Tilley) Organometallics, 25, 4471 (2006).