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Publications & Presentations

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Publications

133. Vaughan, Benjamin A.; Webster-Gardiner, Michael S.; Cundari, Thomas R.; Gunnoe, T. Brent "A rhodium catalyst for single-step styrene production from benzene and ethylene" Science, 2015, 348,421-424 DOI: 10.1126/science.aaa2260

132. Huang, Xiongyi; Liu, Wei; Hooker, Jacob M.; Groves, John T. "Targeted Fluorination with the Fluoride Ion by Manganese-Catalyzed Decarboxylation" Angew. Chem. Int. Ed., 2015, 54, 5241-5245. DOI: 10.1002/anie.201500399

131. Kalman, Steven E.; Munz, Dominik; Fortman, George C.; Boaz, Nicholas C.; Groves, John T.; Gunnoe, T. Brent "Partial oxidation of light alkanes by periodate and chloride salts" Dalton Trans., 2015, 44, 5294-5298. DOI: 10.1039/c5dt00558b

130. Munz, Dominik; Webster-Gardiner, Michael S.; Fu, Ross; Strassner, Thomas; Goddard, III, William A.; Gunnoe, T. Brent "Proton or Metal? The H/D Exchange of Arenes in Acidic Solvents", ACS Catal., 2015, 5, 769-775. DOI: 10.1021/cs501620f.

129. Sheehan, Stafford W.; Thomsen, Julianne M.; Hintermair, Ulrich; Crabtreee, Robert H.; Brudvig, Gary W.; Schmuttenmaer, Charles A. "A molecular catalyst for water oxidation that binds to metal oxide surfaces" Nature Commun., 2015, 6, 6469 DOI: 10.1038/ncomms7469

128. Boaz, Nicholas C.; Bell, Seth R.; Groves, John T. "Ferryl Protonation in Oxoiron(IV) Porphyrins and its Role in Oxygen Transfer" J. Am. Chem. Soc., 2015, 137, 2875-2885. DOI: 10.1021/ja508759t.

127. Manas, Michael G.; Campos, Jesús; Sharninghausen, Liam S.; Lin, Elisa; Crabtree, Robert H.  "Selective catalytic oxidation of sugar alcohols to lactic acid" Green Chem., 2015, 17, 594-600. DOI: 10.1039/c4gc01694g.

126. Fu, Ross; O’Reilly, Matthew E.; Nielsen, Robert J.; Goddard, III, William A.; Gunnoe, T. Brent "Rhodium Bis(quinolinyl)benzene Complexes for Methane Activation and Functionalization" Chem. Eur. J., 2015, 21, 1286-1293. DOI: 10.1002/chem.201405460

125. Anderson, Peter; Petit, Alban; Ho, Junming; Mitoraj, Mariusz Pawel; Coote, Michelle L.; Danovich, David; Shaik, Sason; Braida, Benoit; Ess, Daniel H. "Protonated Alcohols Are Examples of Complete Charge-Shift Bonds" J. Org. Chem., 2014, 79, 9998-10001. DOI: 10.1021/jo501549q

124. Fu, Ross; Nielsen, Robert J.; Goddard, William A. III "DFT Virtual Screening Identifies Rhodium– Amidinate Complexes As Potential Homogeneous Catalysts for Methane-to-Methanol Oxidation" ACS Catalysis, 2014, 4, 4455-4465. DOI: 10.1021/cs5005322

123. O'Reilly, Matthew E.; Pahls, Dale R.; Cundari, Thomas R.; Gunnoe, T. Brent "Reductive Functionalization of a Rhodium(III)–Methyl Bond in Acidic Media: Key Step in the Electrophilic Functinalization of Methane" Organometallics, 2014, 33, 6504-6510. DOI: 10.1021/om5008456

122. Prince, Bruce M.; Cundari, Thomas R.; Tymczak, Christopher "DFT Study of the Reaction of a Two-Coordinate Iron(II) Dialkyl Complex with Molecular Oxygen" J. Phys. Chem. A, 2014, 118, 11056-11061. DOI 10.1021/jp5082438

121. Webster-Gardiner, Michael S.; Fu, Ross; Fortman, George C.; Nielsen, Robert J.; Gunnoe, T. Brent; Goddard, III, William A. "Arene C– H activation using Rh(i) catalysts supported by bidentate nitrogen chelates" Catal. Sci. Technol., 2015, 5, 96-100.. DOI: 10.1039/c4cy00972j

120. Coggins, Michael K.; Méndez, Manuel A.; Concepcion, Javier J.; Periana, Roy A.; Meyer, Thomas J. "Selective Electrocatlytic Oxidation of a Re-Methyl Complex to Methanol by a Surface-Bound Ru Polypyridyl Catalyst" J. Am. Chem. Soc, 2014, 136, 15845-15848.. DOI: 10.1021/ja507979c

 

119. Bischof, Steven M.; Hashiguchi, Brian G.; Lokare, Kapil S.; Gunsalus, Niles; Yousufuddin, Mohammed; Periana, Roy A. "Iridium(III) catalyzed trifluoroacetoxylation of aromatic hydrocarbons" RSC Adv., 2014, 4, 35639- 35648. DOI: 10.1039/c4ra06251e (July 2014).

 

118. Stowe, Ryan L.; Bischof, Steven M.; Konnick, Michael M.; Hövelman, Claas H.; Leach-Scampavia, Deborah; Periana, Roy A.; Hashiguchi, Brian G. "Making Water the Exciting Way: A Classroom Demonstration of Catalysis" J. Chem. Ed., 2014, 91,550-553. DOI: 10.1021/ed4006024 (Feb. 2014)

 

117. O'Reilly, Matthew E.; Fu, Ross; Nielsen, Robert J.; Sabat, Michal; Goddard, III, William A.; Gunnoe T. Brent "Long-Range C–H Bond Activation by RhIII-Carboxalates" J. Am. Chem. Soc., 2014, 136, 14690-14693. DOI:10.1021/ja508367m

 

116. Campos, Jesús; Sharninghausen, Liam S; Crabtree, Robert H.; Balcells, David " A Carbene-Rich but Carbonyl-Poor [Ir6(IMe)8(CO)2H14]2+ Polyhydride Cluster as a Deactivation Product from Catalytic Glycerol Dehydrogenation" Angew. Chem. Int. Ed., 2014, 53, 12808-12811. DOI: 10.1002/anie.201407997.

 

115. Sharninghausen, Liam S.; Campos, Jesús; Mans, Michael G.; Crabtree, Robert H. "Efficient selective and atom economic catalytic conversion of glycerol to lactic acid" Nat. Commun., 2014, 5, 5084. DOI: 10.1038/ncomms6084

114. Cheng, Mu-Jeng; Nielsen, Robert J.; Goddard, William A, III "A hemolytic oxy-functionalization mechanism: intermolecular hydrocarbyl migration from M– R to vanadate oxo" Chem. Commun., 2014, 50, 10994-10996. DOI: 10.1039/c4cc03067b

 

113. Cheng, Mu-Jeng; Goddard, William A. III; Fu, Ross "The Reduction-Coupled Oxo Activation (ROA) Mechanism Responsible for the Catalytic Selective Activation and Functionalization of n-Butane to Maleic Anhydride by Vanadium Phosphate Oxide" Top. Catal., 2014, 57, 1171-1187. DOI: 10.1007/s11244-014-0284-6

 

112. Campos, Jesús; Goforth, Sarah K.; Crabtree, Robert H.; Gunnoe, T. Brent "Metal-free amidation of ether sp3 C – H bonds with sulfonamides using Phl(OAc)2" RSC Adv., 2014, 4, 47951-47957. DOI: 10.1039/c4ra09665g

 

111. Konnick, Michael M.; Hashiguchi, Brian G.; Devarajan, Deepa; Boaz, Nicholas C.; Gunnoe, T. Brent; Groves, John T.; Gunsalus, Niles; Ess, Daniel H.; Periana, Roy A. "Selective CH Functionalization of Methane, Ethane, and Propane by a Perfluoroarene Iodine(III) Complex" Angew. Chem. Int. Ed., 2014, 53, 10490-10494. DOI:10.1002/anie.201406185

 

110. Coggins, Michael K.; Zhang, Ming-Tian; Chen, Zuofeng; Song, Na; Meyer, Thomas J. "Single-Site Copper(II) Water Oxidation Electrocatalysis: Rate Enhancements with HPO42- as a Proton Acceptor at pH 8" Angew. Chem. Int. Ed., 2014, 53, 12226-12230. DOI:10.1002/anie.201407131

 

109. Ryan, Derek M.; Coggins, Michael K.; Concepcion, Javier J.; Ashford, Dennis L.; Fang, Zhen; Alibabaei, Liela; Ma, Da; Meyer, Thomas J.; Waters, Marcey L. "Synthesis and Electrocatalytic Water Oxidation by Electron-Bound Helical Peptide Chromophore – Catalyst Assemblies" Inorg. Chem., 2014, 53, 8120-8128. DOI: 10.1021/ic5011488

 

108. Ashford, Dennis L.; Glasson, Christopher R.K.; Norris, Michael R.; Concepcion, Javier J.; Keinan, Shahar; Brennaman, M. Kyle; Templeton, Joseph L.; Meyer, Thomas J. "Controlling Ground and Excited State Properties through Ligand Changes in Ruthenium Polypyridal Complexes" Inorg. Chem., 2014, 53, 5637-5646. DOI: 10.1021/ic500408j

 

107. Coggins, Michael K.; Zhang, Ming-Tian; Vannucci, Aaron K.; Dares, Christopher J.; Meyer, Thomas J. "Electrocatalytic Water Oxidation by a Monomeric Amidate-Ligated Fe(III) – Aqua Complex" J. Am. Chem. Soc., 2014, 136, 5531-5534. DOI:10.1021/ja412822u

106. Garrett, E. Chauncey, III; Figg, Travis M.; Cundari, Thomas R.; "Impact of d-Orbital Occupation on Metal-Carbon Bond Functionalization" Inorganic Chemistry, 2014, 53, 7789-7798. DOI: 10.1021/ic5015048

 

105. Campos, Jesús; Hintermair, Ulrich; Brewster, Timothy P.; Takase, Michael K.; Crabtree, Robert H. "Catalyst Activation by Loss of Cyclopentadienyl Ligands in Hydrogen Transfer Catalysis with Cp*IrIII Complexes" ACS Catalysis, 2014, 4, 973-985. DOI: 10.1021/cs401138f

104. Konnick, Michael M.; Bischof, Steven A.; Yousufuddin, Muhammed; Hashiguchi, Brian G.; Ess, Daniel H.; Periana, Roy A. "A Mechanistic Change Results in 100 Times Faster CH Functionalization for Ethane versus Methane by a Homogeneous Pt Catalyst" J. Am. Chem. Soc., 2014, 136, 10085-10094. DOI: 10.1021/ja504368r

103. Song, Wenjing; Vannucci, Aaron K.; Farnum, Byron H.; Lapides, Alexander M.; Brennaman, M. Kyle; Kalanyan, Berc; Alibabaei, Leila; Concepcion, Javier J.; Losego, Mark D.; Parsons, Gregory N.; Meyer, Thomas J. "Visible Light Driven Benzyl Alcohol Dehydrogenation in a Dye Sensitized Photoelectrosynthesis Cell" J. Am. Chem. Soc., 2014, 136, 9773-9779. DOI: 10.1021/ja505022f

102. Fortman, George C. ; Boaz, Nicholas C.; Munz, Dominik; Konnick, Michael M.; Periana, Roy A.; Groves, John T.; Gunnoe, T. Brent "Selective Monooxidation of Light Alkanes Using Chloride and Iodate" J. Am. Chem. Soc., 2014, 136, 8393-8401.

DOI: 10.1021/ja502657g

101. Huang, Xiongyi; Liu, Wei; Ren, Hong; Neelamegam, Ramesh; Hooker, Jacob M; Groves, John T.; "Late Stage Benzylic C— H Fluorination with [18F]Fluoride for PET Imaging" J. Am. Chem. Soc., 2014, 136, 6842-6845. DOI: 10.1021/ja5039819

100. Joglekar, Madhura; Pylypenko, Svitlana; Otting, Megan M.; Valenstein, Justin S.; Trewyn, Brian G. "A universal and versatile route for selective covalent tethering of single-site catalyst and functional grops on the surface of ordered mesoporous carbons" Chem. Mater., 2014, 26, 2873-2882. DOI: 10.1021/cm500528u 

 

99. Hintermair, Ulrich; Campos, Jesús; Brewster, Timothy, P; Pratt, Lucas M.; Schley, Nathan D.; Crabtree, Robert H. "Hydrogen-Transfer Catalysis with Cp*IrIII Complexes: The Influence of the Ancillary Ligands" ACS Catalysis, 2014, 4, 99-108. DOI: 10.1021/cs400834q

98. Pahls, Dale R.; Groves, John T.; Gunnoe, T. Brent; Cundari, Thomas R. "Theoretical Study of Reductive Functionalization of Methyl Ligands of Group 9 Complexes Supported by Two Bipyridyl Ligands: A Key Step in Catalytic Hydrocarbon Functionalization" Organometallics, 2014, 33, 1936-1944.

97. O'Reilly, Matthew E.; Pahls, Dale R.; Webb, Joanna R.; Boaz, Nicholas C.; Majumdar, Subhojit; Hoff, Carl D.; Groves, John T.; Cundari, Thomas R.; Gunnoe, T. Brent "Reductive Functionalization of a Rh(III)-methyl Bond by Electronic Modification of the Supporting Ligand" Dalton Trans., 2014, 43, 8273-8281.

96. Prince, Bruce M.; Gunnoe, T. Brent; Cundari, Thomas R. "Oxy-functionalization of Group 9 and 10 Transition Metal Methyl Ligands: Use of Pyridine-based Hemi-labile Ligands" Dalton Transactions,  2014, 20, 7608-7614.

95. Pardue, Daniel B.; Mei, Jiajun; Cundari, Thomas R.; Gunnoe, T. Brent "Density Functional Theory Study of Oxygen-Atom Insertion into Metal-Methyl Bonds of Iron(II), Ruthenium(II), and Osmium(II) Complexes: Study of Metal-Mediated C-O Bond Formation" Inorg. Chem., 2014, 53, 2968-2975.

94. Hashiguchi, Brian G.; Konnick, Michael M.; Bischof, Steven M.; Gustafson, Samantha J.; Devarajan, Deepa; Gunsalus, Niles; Ess, Daniel H.; Periana, Roy A. "Main-Group Compounds Selectively Oxidize Mixtures of Methane, Ethane and Propane to Alcohol Ethers" Science, 2014, 343, 1232-1237.

93. Sberegaeva, Anna V.; Liu, Wei-Guang; Nielsen, Robert J.; Goddard, William A.; Vedernikov, Andrei N. "Mechanistic Study of the Oxidation of a Methyl Platinum (II) Complex with O2 in Water: PtIIMe-to- PtIVMe and PtIIMe-to-PtIVMe2 Reactivity" J. Am. Chem. Soc., 2014, 136, 4761-4768. DOI: 10.1021/ja501213w

92. Campos, Jesús; Hintermair, Ulrich; Brewster, Timothy P.; Takase, Michael K.; Crabtree, Robert H. "Catalyst Activation by Loss of Cyclopentadienyl Ligands in Hydrogen Transfer Catalysis with Cp*IrIII Complexes" ACS Catalysis, 2014, 4, 973-985. DOI: 10.1021/cs401138f

91.Liu, Wei-Guang; Sberegaeva, Anna V.; Nielsen, Robert J.; Goddard, III, William A.; Vedernikov, Andrei N. "Mechanism of O2 Activation and Methanol Production by (Di(2-pyridyl)methanesulfonate)PtIIMe(OHn)(2-n)- Complex from Theory with Validation from Experiment"J. Am. Chem. Soc., 2014, 136, 2335-2341.  DOI: 10.1021/ja409036c.

90. Cheng, Mu-Jeng; Fu, Ross; Goddard, William A. III "Design and validation of non-metal oxo complexes for C–H activation" Chem. Commun., 2014, 50, 1748-1750. DOI: 10.1039/c3cc47502f

89. Alibabaei, Leila; Brennaman, M. Kyle; Norris, Michael R.; Kalanyan, Berç; Song, Wenjing; Losego, Mark D.; Concepcion, Javier J.; Binstead, Robert A.; Parsons, Gregory N.; Meyer, Thomas J. "Solar water splitting in a molecular photoelectrochemical cell" Proc. Nat. Acad. Sci. USA, 2013, 110, 20008-20013. DOI: 10.1073/pnas.1319628110.

88. Figg, Travis M.; Schoendorff, George; Chilukuri; Cundari, Thomas R. "Structure and Bonding of Palladium Oxos as Possible Intermediates in Metal—Carbon Oxy Insertion Reactions" Organometallics, 2013, 32, 4993-4996. DOI: 10.1021/om400290r

87. Norris, M.R.; Concepcion, Javier J.; Glasson, Christopher R.K.; Fang, Zhen; Lapides, Alexander M.; Ashford, Dennis L.; Templeton, Joseph L.; Meyer, Thomas J. "Synthesis of Phosphonic Acid Derivatized Bipyridine Ligands and Their Ruthenium Complexes" Inorg. Chem., 2013, 52, 12492-12501. DOI: 10.1021/ic4014976.

 

86. Song, Wenjing; Ito, Akitaka; Binstead, Robert A.; Hanson, Kenneth; Luo, Hanlin; Brennaman, M. Kyle; Concepcion, Javier J.; Meyer, Thomas J. "Accumulation of Multiple Oxidative Equivalents at a Single Site by Cross-Surface Electron Transfer on TiO2" J. Am. Chem. Soc., 2013, 135, 11587-11594. DOI: 10.1021/ja4032538.

 

85. Webb, Joanna R.; Figg, Travis M.; Otten, Brooke M.; Cundari, Thomas R.; Gunnoe, T. Brent; Sabat, Michal "PtII and RhIII Hydrocarbyl Complexes Bearing Coordinated Oxygen Atom Delivery Reagents" Eur. J. Inorg. Chem., 2013, 25, 4515-4525. DOI: 10.1002/ejic.2013004345.

84.Vannucci, Aaron K.; Alibabaei, Leila; Losego, Mark D.; Concepcion, Javier J.; Kalanyan, Berç; Parsons, Gregory N.; Meyer, Thomas J. "Crossing the divide between homogeneous and heterogeneous catalysis in water oxidation" Proc. Nat. Acad. Sci. USA, 2013, 110,20918-20922.

83. Hintermair, Ulrich; Campos, Jesús; Brewster, Timothy P.; Pratt, Lucas M.; Schley, Nathan D.; Crabtree, Robert H. "Hydrogen-Transfer Catalysis with Cp*IrIII Complexes: The Influence of the Ancillary Ligands" ACS Catal., 2014, 4, 99-108.

82. Wang, Dong; Groves, John T. "Efficient water oxidation catalyzed by homogeneous cationic cobalt porphyrins with critical roles for the buffer base" Proc. Natl. Acad. Sci. U.S.A., 2013, 110, 15579-15584.

81. Webb, Joanna R.; Burgess, Samantha A.; Cundari, Thomas R.; Gunnoe, T. Brent "Actvation of carbon–hydrogen bonds and dihydrogen by 1,2-CH-addition across metal–heteroatom bonds" Dalton Trans., 2013, 42, 16646-16666.

80. Liu, Wei; Huang, Xiongyi; Groves, John T. "Oxidative aliphatic C-H fluorination with manganese catalysts and fluoride ion" Nature Protocol 2013, 8, 2348-2354. DOI:10.1038/nprot.2013.144

79. Méndez, Manuel A.; Alibabei, Leila; Concepcion, Javier J.; Meyer, Thomas J. "Electrocatalysis on Oxide-Stabilized, High-Surface Area Carbon Electrodes" ACS Catalysis, 2013, 3, 1850-1854.

78. Wang, Daoyong; Zavalij, Peter Y.; Vedernikov, Andrei N. "Aerobic C-H Acetoxylation of 8-Methylquinoline in PdII-Pyridinecarboxylic Acid Systems: Some Structure-Reactivity Relationships" Organometallics, 2013, 32, 4882-4891. DOI: 10.1021/om400618n

77. Mironov, Oleg A.; Bischof, Steven Michael; Konnick, Michael M.; Hashiguchi, Brian Glenn; Goddard, William A.; Ahlquist, Mårten; Periana, Roy Anthony "Using Reduced Catalysts for Oxidation Reactions: Mechanistic Studies of the "Periana-Catalytica" System for CH4 Oxidation" J. Am. Chem. Soc., 2013, 135, 14644-14658.

76. Pardue, Daniel B.; Gustafson, Samantha J.; Periana, Roy A.; Ess, Daniel H.; Cundari, Thomas R. "Computational study of carbon-hydrogen bond deprotonation by alkali metal superbases" Comput. Theor. Chem., 2013, 1019, 85-93.

75. Hintermair, Ulrich; Sheehan, Stafford W.; Parent, Alexander R.; Ess, Daniel H.; Richens, David T.; Vaccaro, Patrick H.; Brudvig, Gary W.; Crabtree, Robert H. "Precursor Transformation during Molecular Oxidation Catalysis with Organometallic Iridium Complexes" J. Am. Chem. Soc., 2013, 135, 10837-10851. 10.1021/ja4048762.

74. Liu, Wei; Groves, John T. "Manganese-Catalyzed Oxidative Benzylic C–H Fluorination by Fluoride Ions" Angew. Chem. Int. Ed., 2013, 52, 6024-6027. 10.1002/anie.201301097.

73. Cheng, Mu-Jeng; Goddard, William A. III "The Critical Role of Phosphate in Vanadium Phosphate Oxide for the Catalytic Activation and Functionalization of n-Butane to Maleic Anhydride" J. Am. Chem. Soc., 2013, 135, 4600-4603. 10.102/ja3115746.

72. Zhou, Meng; Hintermair, Ulrich; Hashiguchi, Brian G.; Parent, Alexander R.; Hashmi, Sara M.; Elimelech, Menachem; Periana, Roy A,; Brudvig, Gary W.; Crabtree, Robert H. "Cp* Iridium Precatalysts for Selective C– H Oxidation with Sodium Periodate As the Terminal Oxidant" Organometallics, 2013, 32, 957-965. 10.1021/om301252w.

71. Mei, Jiajun; Carsch, Kurtis M.; Freitag, Cody R.; Gunnoe, T. Brent; Cundari, Thomas R. "Variable Pathways for Oxygen Atom Insertion into Metal–Carbon Bonds: The Case of Cp*W(O)2(CH2SiMe3)" J. Am. Chem. Soc., 2013, 135, 424-435. 10.1021/ja309755g

70. Hanson, Kenneth; Torelli, Daniel A.; Vannucci, Aaron K.; Brennaman, M. Kyle; Luo, Hanlin; Alibabaei, Leila; Song, Wenjing; Ashford, Dennis L.; Norris, Michael R.; Glasson, Christopher R. K.; Concepcion, Javier J.; Meyer, Thomas J. "Self-Assembled Bilayer Films of Ruthenium(II)/Polypyridyl Complexes through Layer-by-Layer Deposition on Nanostructured Metal Oxides" Angew. Chem. Int. Ed., 2012, 51, 12782-12785. 10.1002/anie.201206882

69. Glasson, Christopher R. K.; Song, Wenjing; Ashford, Dennis L.; Vannucci, Aaron; Chen, Zuofeng; Concepcion, Javier J.; Holland, Patrick L.; Meyer, Thomas J. "Self-Assembled Bilayers on Indium–Tin Oxide (SAB-ITO) Electrodes: A Design for Chromophore–Catalyst Photoanodes" Inorg. Chem., 2012, 51, 8637-8639.

68. Ashford, Dennis L.; Song, Wenjing; Concepcion, Javier J.; Glasson, Christopher R. K.; Brennaman, M. Kyle; Norris, Michael R.; Fang, Zhen; Templeton, Joseph L.; Meyer, Thomas J. "Photoinduced Electron Transfer in a Chromophore–Catalyst Assembly Anchored to TiO2" J. Am. Chem. Soc., 2012, 134, 19189-19198. 10.1021/ja3084362

67. Vabre, Boris; Lambert, Melinda L.; Petit, Alban; Ess, Daniel H.; Zargarian, Davit "Nickelation of PCP- and POCOP-Type Pincer Ligands: Kinetics and Mechanism" Organometallics, 2012, 31, 6041-6053. 10.1021/om3003784

66. McMullin, Claire L.; Pierpont, Aaron W.; Cundari, Thomas R. "Complete methane-to methanol catalytic cycle: A DFT study of oxygen atom transfer from N2O to late-row (M=Ni, Cu, Zn) β-diketiminate C—H activation catalysts" Polyhedron, 2013, 52, 945-956. 10.1016/j.poly.2012.07.019.

65. Figg, Travis M.; Cundari, Thomas R. "Computational Hammett analysis of redox based oxy-insertion by Pt(II) complexes" Dalton Trans., 2013, 42, 4114-4121. 10.1039/c2dt31983g.

64. Luca, Oana R.; Crabtree, Robert H. "Redox-active ligands in catalysis"Chem. Soc. Rev., 2013, 42, 1440-1459. 10.1039/c2cs35228a.

63. Liu, Wei; Huang, Xiongyi; Cheng, Mu-Jeng; Nielsen, Robert J.; Goddard, William A. III; Groves, John T. "Oxidative Aliphatic C-H Fluorination with Fluoride Ion Catalyzed by a Manganese Porphyrin" Science, 2012, 337, 1322-1325.

62. Song, Wenjing; Chen, Zuofeng; Glasson, Christopher R.K.; Hanson, Kenneth; Luo, Hanlin; Norris, Michael R.; Ashford, Dennis L.; Concepcion, Javier J.; Brennaman, M. Kyle; Meyer, Thomas J. "Interfacial Dynamics and Solar Fuel Formation in Dye-Sensitized Photoelectrosynthesis Cells" Chem. Phys. Chem., 2012, 13, 2882-2890.

61. Weinberg, David R; Gagliardi, Christopher J.; Hull, Jonathan F.; Murphy, Christine Fecenko; Kent, Caleb A.; Westlake, Brittany C.; Paul, Amit; Ess, Daniel H.; McCafferty, Dewey Granville; Meyer, Thomas J. "Proton-Coupled Electron Transfer" Chem. Rev., 2012, 112, 4016-4093.

60. Hanson, Kenneth; Brennaman, M. Kyle; Ito, Akitaka; Luo, Hanlin; Song, Wenjing; Parker, Kelsey A.; Ghosh, Rudresh; Norris, Michael R.; Glasson, Christopher R. K.; Concepcion, Javier J.; Lopez, Rene; Meyer, Thomas J. "Structure-Property Relationships in Phosphonate-Deivatized, RuII Polypyridyl Dyes on Metal Oxide Surfaces in an Aqueous Environment" J. Phys. Chem. C., 2012, 116, 14837-14847.

59. Pouy, Mark J.; Milczek, Erika M.; Figg, Travis M.; Otten, Brooke M.; Prince, Bruce M.; Gunnoe, T. Brent; Cundari, Thomas R.; Groves, John T. "Flavin-Catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds" J. Am. Chem . Soc., 2012, 134, 12920-12923.

58. Devarajan, Deepa; Gunnoe, T. Brent; Ess, Daniel H. "Theory of Late-Transition-Metal Alkyl and Heteroatom Bonding: Analysis of Pt, Ru, Ir, and Rh Complexes" Inorganic Chemistry, 2012, 51, 6710-6718.

57. Figg, Travis M.; Cundari, Thomas R. "Mechanistic Study of Oxy Insertion into Nickel-Carbon Bonds with Nitrous Oxide" Organometallics, 2012, 31, 4998-5004.

56. Hintermair, Ulrich; Hashmi, Sara M.; Elimelech, Menachem; Crabtree, Robert H. "Particle Formation during Oxidation Catalysis with Cp* Iridium Complexes" J. Am. Chem. Soc., 2012, 134, 9785-9795.

55. Crabtree, Robert H. "Resolving Heterogeneity Problems and Impurity Artifacts in Operationally Homogeneous Transition Metal Catalysts" Chemical Reviews, 2012,112, 1536-1554.

54. Vannucci, Aaron K.; Chen, Zuofeng; Concepcion, Javier J.; Meyer, Thomas J. "Nonaqueous Electrocatalytic Oxidation of the Alkylaromatic Ethylbenzene by a Surface Bound RuV(O) Catalyst" ACS Catal., 2012, 2, 716-719.

53. Hanson, Kenneth; Brennaman, M. Kyle; Luo, Hanlin; Glasson, Christopher R.K.; Concepcion, Javier J.; Song, Wenjing; Meyer, Thomas J. "Photostability of Phosphonate-Derivatized, RuII Polypyridyl Complexes on Metal Oxide Surfaces" ACS Appl. Mater. Interfaces, 2012, 4(3), 1462-1469.

52. Hull, Jonathan F.; Himeda, Yuichiro; Wang, Wan-Hui; Hashiguchi, Brian; Periana, Roy; Szalda, David J.; Muckerman, James T.; Fujita, Etsuko "Reversible hydrogen storage using CO2 and a proton-switchable iridium catalyst in aqueous media under mild temperatures and pressures" Nature Chemistry, 2012, 4, 383-388. DOI: 10.1038/NCHEM.1295.

51. Hashiguchi, Brian G.; Bischof, Steven M.; Konnick, Michael M.; Periana, Roy A. "Designing Catalysts for the Functionalization of Unactivated C-H Bonds Based on the CH Activation Reaction" Acc. Chem. Res., 2012, 45, 885-898. DOI: 10.1021/ar200250r.

50. Cheng, Mu-Jeng; Bischof, Steven M.; Nielsen, Robert J.; Goddard, William A. III; Gunnoe, T. Brent; Periana, Roy A."The para-substituent effect and pH-dependence of the organometallic Baeyer-Villiger oxidation of rhenium-carbon bonds" Dalton Trans., 2012, 41, 3758-3763.

49. Vannucci, Aaron K.; Hull, Jonathan F.; Chen, Zuofeng; Binstead, Robert A.; Concepcion, Javier J.; Meyer, Thomas J. "Water Oxidation Intermediates Applied to Catalysis: Benzyl Alcohol Oxidation" J. Am. Chem. Soc., 2012, 134, 3972-3975. DOI: 10.1021/ja210718u.

48. Prince, Bruce M.; Cundari, Thomas R. "C-H Bond Activation of Methane by PtII-N-Heterocyclic Carbene Complexes. The Importance of Having the Ligands in the Right Place at the Right Time" Organometallics, 2012, 31, 1042-1048.

47. Figg, Travis M.; Webb, Joanna R.; Cundari, Thomas R.; Gunnoe, T. Brent "Carbon–Oxygen Bond Formation via Organometallic Baeyer–Villiger Transformations: A Computational Study on the Impact of Metal Identity" J. Am. Chem. Soc. 2012, 134, 2332-2339.

46. Zhou, Meng; Balcalls, David; Parent, Alex R.; Crabtree, Robert H.; Eisenstein, Odile "Cp* Iridium Precatalysts for Selective C-H Oxidation via Direct Oxygen Insertion. A Joint Experimental/Computational Study" ACS Catalysis 2012, 2, 208-218 . (Manuscript featured on cover)

45. Gagliardi, Christopher J.; Vannucci, Aaron K.; Concepcion, Javier J.; Chen, Zuofeng; Meyer, Thomas J. "The Role of Proton Coupled Electron Transfer in Water Oxidation" Energy Environ. Sci., 2012, 5, 7704-7717.

44. Carsch, Kurtis M.; Cundari, Thomas R. "DFT modeling of a methane-to-methanol catalytic cycle via group 6 organometallics: The role of metal in determining the mode of C–H activation" COMPTC 2012, 980, 133-137.

43. Callaghan, A.V.; Morris, B.E.L.; Pereira, I.A.C.; McInerney, M.J.; Austin, R.N.; Groves, J.T.: Kukor, J.J.; Suflita, J.M.; Young, L.Y., Zylstra, G.J.; Wawrik, B. "The Genome Sequence of Desulfatibacillum alkenivorans AK-01: a Blueprint for Anaerobic Alkane Oxidation" Environmental Microbiology 2012, 14, 101-113.

42. Chen, Zuofeng; Vannucci, Aaron K.; Concepcion, Javier J.; Jurss, Jonah W.; Meyer, Thomas J. “Proton-coupled Electron Transfer at Modified Electrodes by Multiple Pathways” Proc. Natl. Acad. Sci. USA 2011, 108, E1461-E1469.

41. Vedernikov, Andrei N. "Direct Functionalization of M-C (M= PtII, PdII) Bonds Using  Environmentally Benign Oxidants, O2 and H2O2" Acc. Chem. Res., 2012, 45, 803-813.

40. Koller, Jürgen; Bergman, Robert G. "Controlled Hydrosilylation of Carbonyls and Imines Catalyzed by a Cationic Aluminum Alkyl Complex" Organometallics 2012, 31, 2530-2533.

39. Gagliardi, Christopher J.; Binstead, Robert A.; Thorp, H. Holden; Meyer, Thomas J.  "Concerted Electron-Proton Transfer (EPT) in the Oxidation of Tryptophan with Hydroxide as a Base" J. Am. Chem. Soc., 2011, 133, 19594-19597.

38. Schmeier, Timothy J.; Dobereiner, Graham E.; Crabtree, Robert H.; Hazari, Nilay "Secondary Coordination Sphere Interactions Facilitate the Insertion Step in an Iridium (III) CO2 Reduction Catalyst" J. Am. Chem. Soc. 2011, 133, 9274-9277.

37. Tkatchouk, Ekaterina; Mankad, Neal P.; Benitez, Diego; Goddard, William A. III; Toste, F. Dean. "Two Metals Are Better Than One in the Gold Catalyzed Oxidative Heteroarylation of Alkenes" J. Am. Chem. Soc. 2011, 133, 14293-14300.

36. Cundari, Thomas R.; Prince, Bruce M. "DFT Study of the reactivity of methane and dioxygen with d10-L2M complexes" J. Organomet. Chem. 2011, 696, 3982-3986.

35. Young, Kenneth J. H.; Mironov, Oleg A.; Nielsen, Robert J.; Cheng, Mu-Jeng; Stewart, Timothy; Goddard, III, William A.; Periana, Roy A. "Synthesis and Characterization of the k2-acac-O,O Complex OsIV(acac)2PhCl and Study of CH Activation with Benzene" Organometallics 2011, 30, 5088-5094.

34. Lokare, Kapil S.; Nielsen, Robert J.; Yousufuddin, Muhammed; Goddard, III, William A.; Periana, Roy A.  "Iridium complexes bearing a PNP ligand, favoring facile C(sp3)-H bond cleavage" Dalton Trans. 2011, 40, 9094-9097.

33. Song, Wenjing; Brennaman, M. Kyle; Concepcion, Javier J.; Jurss, Jonah W.; Hoertz, Paul G.; Lou, Hanlin; Chen, Chuncheng; Hanson, Kenneth; Meyer, Thomas J. "Interfacial Electron Transfer Dynamics for [Ru(bpy)2((4,4'-PO3H2)2bpy)]2+ Sensitized TiO2 in a Dye-Sensitized Photoelectrosynthesis Cell: Factors Influencing Efficiency and Dynamics" J. Phys. Chem. 2011, 115, 7081-7091.

32. Gonzalez, Ana Z.; Benitez, Diego; Tkatchouk, Ekaterina; Goddard, III, William A.; Toste F. Dean. "Phosphoramidite Gold(I)-Catalyzed Diastereo- and Enantioselective Synthesis of 3,4-Substituted Pyrrolidines" J. Am. Chem. Soc. 2011, 133, 5500-5507.

31. Song, Wenjing; Chen, Zuofeng; Brennaman, M. Kyle; Concepcion, Javier J.; Patrocinio, Antonio Otavio T.; Murakami Iha, Neyde Y.; Meyer, Thomas J. "Making solar fuels by artificial photosynthesis" Pure Appl. Chem. 2011, 83, 749-768.

30. Ellis, Corey S.; Ess, Daniel H. “Computational Study on the Mechanism and Selectivity of C–H Bond Activation and Dehydrogenative Functionalization in the Synthesis of RhazinilamJ. Org. Chem. 2011, 76, 7180-7185.

29. Austin, Rachel N.; Groves, John T. "Alkane-oxidizing metalloenzymes in the carbon cycle" Metallomics, 2011, 3, 775-787.

28. Song, Wenjing; Glasson, Christopher, R.K.; Luo, Hanlin; Hanson, Kenneth; Brennaman, M. Kyle; Concepcion, Javier J.; Meyer, Thomas, J. "Photoinduced Stepwise Oxidative Activation of a Chromophore-Catalyst Assembly on TiO2"  J. Phys. Chem. Lett. 2011, 2, 1808-1813.

27. Figg, Travis M.; Cundari, Thomas R.; Gunnoe, T. Brent. "Non-redox Oxy-Insertion via Organometallic Baeyer–Villiger Transformations: A Computational Hammett Study of Platinum(II) Complexes"  Organometallics, 2011, 30, 3779-3785.

26. Goddard, III, William A.; Liu, Lianchi; Mueller, Jonathan E.; Pudar, Sanja; Nielsen, Robert J. "Structures, Mechanisms, and Kinetics of Ammoxidation and Selective Oxidation of Propane Over the M2 Phase of MoVNbTeO Catalysts"  Topics in Catalysis, 2011,54,659-668.

25. Cheng, Mu-Jeng;Nielsen,Robert J.; Tahir-Kheli, Jamil; Goddard, III, William A.  "The magnetic and electronic structure of vanadyl pyrophosphate from density functional theory " Phys. Chem. Chem. Phys., 2011,13, 9831-9838.

24. Young, Kenneth J.H.; Lokare, Robert J.; Petasis, Nicos A.; Goddard, III,William A.; Periana, Roy A.  "Synthesis of osmium and ruthenium complexes bearing dimethyl (S,S)-2,2′-(pyridine-2,6-diyl)-bis-(4,5-dihydrooxazol-4-carboxylate) ligand and application to catalytic H/D exchange"  J. Mol. Catal. A, 2011, 339, 17-23.

23. Bischof, Steven M.; Cheng, Mu-Jeng; Nielsen, Robert J.; Gunnoe, T. Brent; Goddard, III, William A.; Periana, Roy A.  "Functionalization of Rhenium Aryl Bonds by O-Atom Transfer"  Organometallics 2011, 30, 2079-2082.

22. Zhou, Meng; Crabtree, Robert H. "C-H Oxidation by Platinum Group Metal Oxo or Peroxo Species"  Chem. Soc. Rev., 2011,40,1875-1884.

21. Brewster, Timothy P.; Blakemore, James D.; Schley, Nathan D.; Incarvito, Christopher D.; Hazari, Nilay; Brudvig, Gary W.; Crabtree, Robert H. " An Iridium(IV) Species, [Cp*Ir(NHC)Cl]+, Related to a Water-Oxidation CatalystOrganometallics, 2011, 30, 965-973.

20.Brennaman, M. Kyle; Patrocinio, Antonio Otavio T.; Song, Wenjing; Jurss, Jonah W.; Concepcion, Javier J.; Hoertz, Paul G.; Traub, Matthew C.; Murakami Iha, Neyde Y.; Meyer, Thomas J.  “Interfacial Electron Transfer Dynamics Following Laser Flash Photolysis of [Ru(bpy)2((4,4'-PO3H2)2bpy)]2+ in TiO2 Nanoparticle Films in Aqueous EnvironmentsChemSusChem, 2011,4,216-227.

19. Golisz, Suzanne R.;  Gunnoe, T. Brent; Goddard, III, William A.; Groves, John T.; Periana, Roy A.  "Chemistry in the Center for Catalytic Hydrocarbon Functionalization: An Energy Frontier Research CenterCatal. Lett., 2011, 141, 213-221.

18. Paul, Amit; Hull, Jonathan F.; Norris, Michael R.; Chen, Zuofeng; Ess, Daniel H.; Concepcion, Javier J.; Meyer, Thomas J. "Multiple Pathways for Benzyl Alcohol Oxidation by RuV=O3+ and RuIV=O2+ " Inorg. Chem. 2011, 50, 1167-1169.

17. Tenn, William J., III; Conley, Brian L.; Bischof, Steven M.; Periana, Roy A. " Synthesis, Characterization, and C-H Activation Reactions of Novel Organometallic O-donor Ligated Rh(III) Complexes" J. Organomet. Chem. 2011, 696, 551-558.

16. Bhalla, Gaurav; Bischof, Steven M.; Ganesh, Somesh K.; Liu, Xiang Yang; Jones, C. J.; Borzenko, Andrey; Tenn, William J., III; Ess, Daniel H.; Hashiguchi, Brian G.; Lokare, Kapil S.; Leung, Chin Hin; Oxgaard, Jonas; Goddard, William A., III; Periana, Roy A. " Mechanism of Efficient Anti-Markovnikov Olefin Hydroarylation Catalyzed by Homogeneous Ir(III) Complexes" Green Chemistry 2011, 13, 69-81.

15. Crabtree, Robert H. “An Organometallic Future in Green and Energy Chemistry?” Organometallics 2011, 30, 17-19.

14. Webb, Joanna R.; Bolaño, Tamara; Gunnoe, T. Brent "Catalytic Oxy-Functionalization of Methane and Other Hydrocarbons: New Fundamental Advancements and Strategies" ChemSusChem 2011, 4, 37-49. (Manuscript featured on cover).

13. Crabtree, Robert H. " Multifunctional Ligands in Transition Metal Catalysis" New J. Chem. 2011, 35, 18-23. (Manuscript featured on cover)

12. Liu, Xiang Y.; Lokare, Kapil S.; Ganesh, Somesh K.; Gonzales, Jason M.; Oxgaard, Jonas; Goddard, III, William A.; Periana, Roy A. " Rhodium complexes bearing tetradentate diamine-bis(phenolate) ligandsDalton Trans., 2011,40, 301-304.

11. Ess, Daniel H.; Gunnoe, T. Brent; Cundari, Thomas R.; Goddard, III, William A.; Periana, Roy A.  "Ligand Lone-Pair Influence on Hydrocarbon C-H Activation:  A Computational PerspectiveOrganometallics, 2010, 29, 6801-6815.

10. Chen, Zuofeng; Concepcion, Javier J.; Luo, Hanlin; Hull, Jonathan F.; Paul, Amit; Meyer, Thomas J. "Nonaqueous Catalytic Water Oxidation" J. Am. Chem. Soc., 2010, 132, 17670-17673.

9. Ess, Daniel H.; Goddard, III, William A.; Periana, Roy A.  "Electrophilic, Ambiphilic, and Nucleophilic C-H bond Activation:  Understanding the electronic continuum of C-H bond activation through transition-state and reaction pathway interaction energy decompositions" Organometallics, 2010, 29, 6459-6472.

8. Goddard, III, William A.; Mueller, Jonathan E.; Chenoweth, Kimberly; van Duin, Adri C. T. "ReaxFF Monte Carlo reactive dynamics:  Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalystCatalysis Today, 2010, 157, 71-79.

7. Liu, Wei; Groves, John T. "Manganese Porphyrins Catalyze Selective C-H Bond Halogenations" J. Am. Chem. Soc. 2010, 132, 12847-12849.

6. Zhou, Meng; Schley, Nathan D.; Crabtree, Robert H. " Cp* Iridium Complexes Give Catalytic Alkane Hydroxylation with Retention of StereochemistryJ. Am. Chem. Soc. 2010, 132, 12550-12551.

5.   Hashiguchi, Brian G.; Young, Kenneth J. H.; Yousufuddin, Muhammed; Goddard, III, William A.; Periana, Roy A. "Acceleration of Nucelophilic CH Activation by Strongly Basic Solvents" J. Am. Chem. Soc. 2010, 132, 12542-12545.

4.   Pudar, Sanja; Oxgaard, Jonas; Goddard, III, William A. "  Mechanism of Selective Ammoxidation of Propene to Acrylonitrile on Bismuth Molybdates from Quantum Mechanical Calculations" J. Phys. Chem. C, 2010, 114, 15678-15694.

3.   Chen, Zuofeng; Concepcion, Javier J.; Hull, Jonathan F.; Hoertz, Paul G.; Meyer, Thomas J. "Catalytic Water Oxidation on Derivatized nanoITO" Dalton Trans. 2010, 39, 6950-6952.

2.   Cheng, Mu-Jeng; Nielsen, Robert J.; Ahlquist, Marten; Goddard, III, William A. "Carbon-Oxygen Bond Forming Mechanisms in Rhenium Oxo-Alkyl Complexes" Organometallics 2010, 29, 2026-2033.

1.   Miller, Kevin L.; Williams, Bryan N.; Benitez, Diego; Carver, Colin T.; Ogilby, Kevin R.; Tkatchouk, Ekaterina; Goddard, III, William A.; Diaconescu, Paula L. "Dearomatization Reactions of N-Heterocycles Mediated by Group 3 Complexes" J. Am. Chem. Soc., 2010, 132, 342-355.

Recent Presentations

121. Figg, Travis M.; Cundari, Thomas R.; Gunnoe, T. Brent "Computational catalyst design of the transition metal mediated C-O bond formation" April, 2013, 245th ACS National Meeting (New Orleans, LA).

120. Goddard, William A. III; "First principles based theory and applications to understanding and developing ne catalysts for energy and fuels" April, 2013, 245th ACS National Meeting (New Orleans, LA).

119. Garrett, E. Chauncey III; Figg, Travis M.; Cundari, Thomas R. "Impact of d-orbital occupation on metal carbon bond functionalization" April, 2013, 245th ACS National Meeting (New Orleans, LA).

118. Pardue, Daniel; Mei, Jiajun; Gunnoe, T. Brent; Cundari, Thomas R. "Computational studies on 3D metals for oxy-insertion" April, 2013, 245th ACS National Meeting (New Orleans, LA).

117. Hintermair, Ulrich; Zhou, Meng; Crabtree, Robert H. "Mild and selective C-H oxidation catalysis with Cp*Ir complexes" April, 2013, 245th ACS National Meeting (New Orleans, LA).

116. Crabtree, Robert H.; Zhou, Meng; Hintermair, Ulrich; Brudvig, Gary W.; Parent, Alexander R.; Elimelech, Menachem; Hashmi, Sara M; Hashiguchi, Brian G.; Periana, Roy A. "Cp*Ir-based catalysts for CH oxidation with NaIO4" April, 2013, 245th ACS National Meeting (New Orleans, LA).

115. Pahls, Dale R.; Cundari, Thomas R.; Gunnoe, T. Brent; Groves, John T. "Computational studies on rhodium-methyl bond activation by Nucleophilic attack" April, 2013, 245th ACS National Meeting (New Orleans, LA).

114. Cundari, Thomas R. "Computational adventures in and around the oxo wall" April, 2013, 245th ACS National Meeting (New Orleans, LA).

113. Groves, John T. "C-H activation by heme-thiolate proteins and metalloporphyrin catalysts: From hydroxylation to fluorination" April, 2013, 245th ACS National Meeting (New Orleans, LA).

112. Pal, S; Wang, D.; Vedernikov, A.N. "New ligand platforms for aerobic Pt and Pd-catalyzed C-H functionalization: Rational design and serendipity" April, 2013, 245th ACS National Meeting (New Orleans, LA).

111. Trewyn, Brian G. "Single-site and Multisite Catalysts Supported on Mesoporous Nanomaterials" October, 2012, ACS Rocky Mountain Regional Meeting (Westminster, CO).

109. Cundari, Thomas R. "Catalyst Design: What Can We Learn from Enzymes and Biological Modeling?" September 2012, 16th Theory and Applications of Computational Chemistry (TACC 2012) (Pavia, Italy).

108. Crabtree, R.H. "Organometallic Precatalysts for Oxidation of Water and Alkyl CH Bonds" September, 2012, 25th International Conference Organometallic Chemistry (Lisbon, Portugal).

107. Hintermair, Ulrich "Oxidation Catalysis with Cp* Iridium Complexes" July 2012, 15th International Congress on Catalysis (Munich, Germany).

106. Wang, Daoyong; Vedernikov, Andrei " Aerobic PdII-C functionalization reactions of (dpms)MII[2-(2-pyridyl)aryl]complexes (dpms=di(2-pyridyl)methanesulfonate family ligands)" August, 2012, 244th ACS National Meeting (Philadelphia, PA).

105. Wang, Daoyong; Vedernikov, Andrei " Developing new ligands for platinum: Catalyzed methane-to-methanol oxidation with O2" August, 2012, 244th ACS National Meeting (Philadelphia, PA).

104. Sberegaeva, Anna; Vedernikov, Andrei " Formation of methanol and ethane in oxidation of (dpms)PdIIMe(OH) complexes with O2 in water (dpms = di(2-pyridyl)methanesulfonate)" August, 2012, 244th ACS National Meeting (Philadelphia, PA).

103. Gunnoe, T. Brent; Cundari, Thomas R.; Trewyn, Brian G.; McKeown, Bradley A. Gonzalez, Hector E.; Friedfeld, Max F.; Brosnahn, Anna; Sabat, Michal "Development of Pt(II) catalysts for olefin hydroarylation and oxidative olefin hydroarylation" August, 2012, 244th ACS National Meeting (Philadelphia, PA).

102. Goddard, William A. III; Cheng, Mu-Jeng; Liu, Liangchi; Mueller, Jonathan; Nielsen, Robert "Structures, mechanisms and Spectroscopic Signatures of catalytic reactions on Surfaces" August, 2012, 244th ACS National Meeting (Philadelphia, PA).

101. Periana, Roy A.; Hashiguchi, Brian G.; Konnick, Michael M.; Bischof, Steven M. "Designing catalysts for CH functionalization based on the CH activation mechanism" August, 2012, 244th ACS National Meeting (Philadelphia, PA).

100. Zhou, Meng; Balcells, David; Parent, Alexander R.; Schley, Nathan D.; Crabtree, Robert H.; Eisenstein, Odile "Cp*Ir catalyzed alkane oxidation" August, 2012, 244th ACS National Meeting (Philadelphia, PA).

99. Mei, Jiajun; Gunnoe, T, Brent; Carsch, Kurtis M.; Cundari, Thomas R. "Variable pathways for oxygen atom insertion into metal-carbon bonds: The case of Cp*W(O)2 (CH2SiMe3)" August, 2012, 244th ACS National Meeting (Philadelphia, PA).

98. Meyer, Thomas J. "Finding the Way to Solar Fuels with Dyd Sensitized Photoelectrolsynthesis Cells (DSPEC) Catalyis" June 2012, 19th International Conference on Photochemical Conversion and Storage of Solar Energy (California Institute of Technology, Pasadena, CA)

97. Wang, D.; Groves, J.T. "Modeling Water Oxidation in Photosystem II Using Co- and Mn-porphyrins as Molecular Catalysts" June 2012, 2nd Penn State Bioinorganic Workshop (University Park, PA).

96. Crabtree, Robert H. "Organometallic Indium Catalysts for Synthesis and Energy Research." June 2012, Annual Conference of Groupo Especialíza do en Quimica Organometalica of the Royal Chemical Society of Spain (Castellón University, Spain).

95. Vannucci, Aaron K.; Chen, Zuofeng; Concepcion, Javier J.; Hull, Jonathan F.; Binstead, Robert A.; Meyer, Thomas J. "Water Oxidation Intermediates Applied to Catalysis of Alcohols and Alkylaromatics." May, 2012, Gordon Conference- Renewable Energy: Solar Fuels (Il Ciocco Tuscany, Italy)

94. Goddard, William A. "Strategies for meeting challenges to DFT: Recent developments and applications." March, 2012, 243rd ACS National Meeting (San Diego,CA). (25% funded by CCHF)

93. Goddard, William A.; Liu, Liangchi; Mueller, Jonathan; Nielsen, Robert J. "Structures, mechanisms, and kinetics of selective oxidation and ammoxidation of propane over the M1 and M2 phases of MoVNbTeOx catalysts." March, 2012, 243rd ACS National Meeting (San Diego,CA).

92. Nielsen, Robert J.; Theofanis, Patrick L.; Suhardi, Vincentius J.; Goddard, William A. "Free energy surfaces for developing homogeneous rhodium catalysts for methane oxidation." March, 2012, 243rd ACS National Meeting (San Diego,CA).

91. Cundari, Thomas R. "Spin States and Transition Metal Catalyst Modeling." February, 2011, Mesilla Chemistry Workshop (Las Cruces, NM).

90. Pardue, Daniel B.; Cundari, Thomas R. "Comparison of Redox and Non-Redox Pathways Forming Carbon-Oxygen Bonds Using d6 Transition Metals." October, 2011, Southwest Theoretical Chemistry Conference (Lubbock, TX).

89. Figg, Travis M.; Gunnoe, T. Brent; Cundari, Thomas R. "Synergy between Experiment and Computation within the CCHF." October, 2011, Southwest Theoretical Chemistry Conference (Lubbock, TX).

88. Prince, Bruce M.; Figg, Travis M.; Pardue, Daniel B. "Redox vs. Non-Redox Oxy Insertion Into Metal Carbon Bonds." October, 2011, Southwest Theoretical Chemistry Conference (Lubbock, TX).

87. Cundari, Thomas R. "Catalyst Design: What Can We Learn from Enzymes and Biological Modeling?" September, 2011, 16th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVI) (Kanazawa, Japan)

86. Crabtree, Robert H. "Chemical Aspects of Alternative Energy Options." August 2011, Green Chemistry Symposium (Montego Bay, Jamaica)

85. Periana, Roy A.; Hashiguchi, Brian; Bischof, Steven. "Modulating catalyst reactivity with acidic and basic solvents." August 2011, 242nd ACS National Meeting (Denver, CO).

84. Meyer, Thomas J. "Electrochemical and photoelectrochemical hydrocarbon oxidation by metal oxo complexes: Mechanism and interfaces." August 2011, 242nd ACS National Meeting (Denver, CO).

83. Bischof, Steven Michael; Cheng, Mu_Jeng; Nielsen, Robert J.; Gunnoe, T. Brent; Goddard, III, William A.; Periana, Roy. "Functionalization of rhenium-carbon bonds by a Baeyer-Villager type oxidation." August 2011, 242nd ACS National Meeting (Denver, CO).

82. Bischof, Steven Michael; Cheng, Mu_Jeng; Nielsen, Robert J.; Gunnoe, T. Brent; Goddard, III, William A.; Periana, Roy. "Nucleophilic CH activation accelerated by strongly basic solvents." August 2011, 242nd ACS National Meeting (Denver, CO).

81. Hashiguchi, Brian G.; Young, Kenneth J.H.; Yousufuddin, Muhammed; Goddard, III, William A.; Periana, Roy. "Nucleophilic CH activation accelerated by strongly basic solvents." August 2011, 242nd ACS National Meeting (Denver, CO).

80. Ess, Daniel H. "Ground and transition-states of metal-ligand compl;exes that activate hydrocarbon C-H bonds." August 2011, 242nd ACS National Meeting (Denver, CO).

79. Gunnoe, T. Brent; Webb, Joanna R.; Puoy, Mark J.; Andreatta, Jeremy R.; Figg, Travis M.' Prince, Bruce M.; Cundari, Thomas R.; Groves, John T. "Development of transition metal-mediated reactions relevant to catalysts for selective C-H functionalization." August 2011, 242nd ACS National Meeting (Denver, CO).

78. Webb, Joanna R.; Sabat, Michal; Cundari, Thomas R.; Prince, Bruce; Gunnoe, T. Brent. "Reactivity of late transition metal hydrocarbyl complexes with oxygen delivery agents." August 2011, 242nd ACS National Meeting (Denver, CO).

77. Zhou, Meng; Crabtree, Robert H.; Eisenstein, Odile; Balcells, David; Schley, Nathan D. "Cp*Ir complexes in catalytic alkane hydroxylation. August 2011, 242nd ACS National Meeting (Denver, CO).

76. Crabtree, Robert; Eisenstein, Odile; Balcells, David; Zhou, Meng; Schley, Nathan. "Cp*Ir complexes in catalytic alkane hydroxylation." August 2011, 242nd ACS National Meeting (Denver, CO).

75. Goddard, III, William A.; Nielsen, Robert; Cheng, Mu-Jeng; Tkatchouk, Ekaterina; Theofanis, Patrick. "Mechanisms and new designs for Catalytic C1 activation and Functionalization." August 2011, 242nd ACS National Meeting (Denver, CO).

74. Goddard, III, William A.; Cheng, Mu-Jeng; Liu, Lianchi; Nielsen, Robert; Mueller, Jonathan. "Mechanisms for Catalytic activation and Functionalization of Alkanes by Metal-Oxo Sites." August 2011, 242nd ACS National Meeting (Denver, CO).

73. Vedernikov, Andrei N.; Oloo, W.N.; Wang, Dao-Yong. "Functionalization of MII-C(sp2, sp3) bonds under environmentally benign conditions (M = Pd, Pt)." August 2011, 242nd ACS National Meeting (Denver, CO).

72. Sberegaeva, Anna; Vedernikov, Andrei N. "Aerobic oxidation of (dpms)PtIIMe(X) complexes in water: New reaction directions and mechanistic insights (X = I‑, OH‑)." August 2011, 242nd ACS National Meeting (Denver, CO).

71. Pal, Shrinwantu;Vedernikov, Andrei N.  "Oxidative functionalization of PtII hydrocarbyls enabled by novel anionic borate ligands." August 2011, 242nd ACS National Meeting (Denver, CO)

70. Meyer, Thomas J.; Vannucci, Aaron K.; Paul, Amit. "Fuel Cells." August 2011, 242nd ACS National Meeting (Denver, CO).

69. Andreatta, Jeremy R. "Catalytic hydroarylation of olefins using Pt(II) systems supported on mesoporous silica nanoparticles." July 2011, Organometallic Chemistry Gordon Research Seminar (Newport, RI).

68. Goddard, III, William A.; Liu, Liangchi; Mueller, Jonathan; Nielsen, Robert J. "Structures, Mechanisms, and Kinetics of selective oxidation and ammoxidation of propane over the M1 and M2 phases of MoVNbTeOx catalysts." June 2011, 22nd North American Meeting of the North American Catalysis Society (Detroit, MI).

67. Gunnoe, T. Brent; Andreatta, Jeremy; McKeown, Bradley A.; Lin, Victor S.-Y.; Trewyn, Brian G.; Chen, Hung-Ting; Cundari, Thomas R. "Development of Catalysts for Selective Functionalization of Hydrocarbons." May, 2011, Energy Frontier Research Centers Summit (Washington, DC).

66. Periana, Roy A.; Hashigushi, Brian G.; Bischof, Steven M.; Lokare, Kapil S.; Hӧvelmann, Class H.; Nielsen, Robert J.; o, Kenneth J.H.; Goddard, III, William A. "Building C-H Functionalization Catalysts Based on Base Accelerated C-H Activation." May, 2011, Energy Frontier Research Centers Summit (Washington, DC).

65. Goddard, III, William A.; Bergman, Robert G.; Crabtree, Robert H.; Cundari, Thomas R.; Groves, John T.; Gunnoe, T. Brent; Meyer, Thomas J. " Homogeneous and Heterogeneous Metal OxoIntermediates in Photocatalytic and High-Temperature Hydrocarbon Functionalization Cycles." May, 2011, Energy Frontier Research Centers Summit (Washington, DC).

64. Paul, Amit; Vannucci, Aaron K.; Hull, Jonathan F.; Chen, Zuofeng; Ess, Daniel H.; Norris, Michael R.; Concepion, Javier J.; Meyer, Thomas J. "Hydrocarbon Oxidation on Aqueous and Nonaquous Medium by Metal Oxo Catalysts." May, 2011, Energy Frontier Research Centers Summit (Washington, DC).

63. Umile, Thomas P.; Liu, Wei; Milczek, Erika M.; Swartz, II, Rodney D.; Wallace, Dawn; Groves, John T. "Thinking Like Nature: Making and Breaking Strong Bonds with Synthetic Mettaloporphyrins." May, 2011, Energy Frontier Research Centers Summit (Washington, DC).

62. Wang, Dao-Yong; Vedernikov, Andrei N. "Dianionic pyridine ligands for CH and O2 activation at a single palladium center." May, 2011, Energy Frontier Research Centers Summit (Washington, DC).

61. Andreatta, Jeremy; Chen, Hung-Ting; Gunnoe, T. Brent; Lin, Victor S.-Y.; Trewyn, Brian G. "MSN Supported Catalysts for Olefin Hydroarylation." May, 2011, Energy Frontier Research Centers Summit (Washington, DC).

60. Bischof, Steven M.; Cheng, Mu-Jeng; Nielsen, Robert J.; Gunnoe, T. Brent; Goddard, William A.; Periana, Roy A. "A Baeyer-Villiger Type Oxidation for Rhenium Alkyl Oxy-Functionalization." May, 2011, Energy Frontier Research Centers Summit (Washington, DC).

59. Sberegaeva, Anna V.; Vedernikov, Andrei N. "Facile Pt-to-Pt Methyl Group Transfer in O2-(dpms)PtIIMe(X)- Systems in Water (X = OH-, I-)." May, 2011, Energy Frontier Research Centers Summit (Washington, DC).

58. Webb, Joanna R.; Figg, Travis; Puoy, Mark J.; Prince, Bruce M.; Gunnoe, T. Brent; Cundari, Thomas R.; Groves, John T. "Combined Computational and Experimental Study of Metal-Mediated C-O Bond Formation." May, 2011, Energy Frontier Research Centers Summit (Washington, DC).

57.Wang, Dao-Yong; Vedernikov, Andrei N.  "Catalytic aerobic CH functionalization with homogeneous palladium - pyridinecarboxylate complexes: some structure - reactivity trends."  May 2011, 42nd Middle Atlantic Regional Meeting of the American Chemical Society (College Park, MD).

56. Figg, Travis M.  "O-Atom Transfer into Metal-Alkyl Bonds:  A Computational Study of the Organometallic Baeyer-Villiger Transformations." April 2011, Dallas-Ft. Worth ACS Local Section Meeting-in-Miniature, Tarleton State University (Stephenville, TX).

55. Crabtree, Robert H. "Selective catalytic oxidations of water and of CH bonds by iridium and manganese compounds." March 2011, 241st ACS National Meeting (Anaheim, CA).

54. Cundari, Thomas R. "The Peter (Wolczanski) principle: Applications to computational organometallic chemistry." March 2011, 241st ACS National Meeting (Anaheim, CA).

53. Crabtree, Robert H.; Zhou, Meng. "CH hydroxylation with retention of configuration by Cp*Ir-based catalysts." March 2011, 241st ACS National Meeting (Anaheim, CA).

52. Goddard, III, William A.  "Progress in first-principles based methods to describe complex chemical processes."  March 2011, 241st ACS National Meeting (Anaheim, CA).

51. Goddard, III, William A.; Sha, Yao N.; Meyer, Thomas J.; Periana, Roy A.  "Progress in catalytic processes for fuel cells."  March 2011, 241st ACS National Meeting (Anaheim, CA).

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