Publications

Peer-reviewed publications of research supported in part or in whole under an EFRC are listed below. Publications are ordered first by year, then alphabetically by EFRC acronym, and finally alphabetically by first author. Links to the DOI and associated EFRC appear at the end of each citation. The publication list is updated periodically; the last such update was August 19, 2013.

901.Huang, Yulin; Vlachos, Dion G.; and Chen, Jingguang  Synthesis of Rigid and Stable Large-Inner-Diameter Multiwalled Carbon Nanotubes  RSC Adv., 2, 2685-2687 (2012).  [DOI: 10.1039/C2RA01334GExternal link] [CCEI]
902.Javadekar, A.; Jayakumar, A.; Pujara, R.; Vohs, J. M.; and Gorte, R. J.  Molten silver as a direct carbon fuel cell anode  J. Power Sources, 214, 239–243 (2012).  [DOI: 10.1016/j.jpowsour.2012.04.096External link] [CCEI]
903.Javadekar, A.; Jayakumar, A.; Gorte, R. J.; Vohs, J. M.; and Buttrey, D. J.  Energy Storage in Electrochemical Cells with Molten Sb Electrodes  J. Am. Chem. Soc., 159(4), A386-A389 (2012).  [DOI: 10.1149/2.050204jesExternal link] [CCEI]
904.Jayakumar, A.; Javadekar, A.; Gissinger, J.; Vohs, J. M.; Huber, G. W.; and Gorte, R. J.  The stability of direct carbon fuel cells with molten Sb and Sb–Bi alloy anodes  AIChE J., , In press (2012).  [DOI: 10.1002/aic.13965External link] [CCEI]
905.Kaisare, N. S.; and Vlachos, D. G.  A Review on Microcombustion: Fundamentals, Devices and Applications  Prog. Energy Combust. Sci., 38(3), 321-359 (2012).  [DOI: 10.1016/j.pecs.2012.01.001External link] [CCEI]
906.Kim, W.-G.; Zhang, X.; Lee, J. S.; Tsapatsis, M.; and Nair, S.  Epitaxially Grown Layered MFI–Bulk MFI Hybrid Zeolitic Materials  ACS Nano, 6(11), 9978–9988 (2012).  [DOI: 10.1021/nn3036254External link] [CCEI]
907.Krokidas, P. G.; Nikolakis, V.; and Burganos, V. N.  Heating and Sorption Effects on Silicalite-1 Unit Cell Size and Geometry  Microporous Mesoporous Mater., 155, 65–70 (2012).  [DOI: 10.1016/j.micromeso.2011.12.052External link] [CCEI]
908.Kruger, J. S.; Nikolakis, V.; and Vlachos, D. G.  Carbohydrate dehydration using porous catalysts  Current Opinion Chem. Eng., 1(3), 312-320 (2012).  [DOI: 10.1016/j.coche.2012.06.003External link] [CCEI]
909.Lew, Christopher M.; Rajabbeigi, Nafiseh; and Tsapatsis, Michael  Tin-Containing Zeolite for the Isomerization of Cellulosic Sugars  Microporous Mesoporous Mater., 153, 55-58 (2012).  [DOI: 10.1016/j.micromeso.2011.12.020External link] [CCEI]
910.Lew, C. M.; Rajabbeigi, N.; and Tsapatsis, M.  One-Pot Synthesis of 5-(Ethoxymethyl)furfural from Glucose using Sn-BEA and Amberlyst Catalysts  Ind. Eng. Chem. Res., 51(14), 5364-5366 (2012).  [DOI: 10.1021/ie2025536External link] [CCEI]
911.McManus, J. R.; Yu, W.; Salciccioli, M.; Vlachos, D. G.; Chen, J. G.; and Vohs, J. M.  Biomass-derived oxygenate reforming on Pt(111): A demonstration of surface science using D-glucose and its model surrogate glycolaldehyde  Surf. Sci., 606(23-24), L91–L94 (2012).  [DOI: 10.1016/j.susc.2012.07.002External link] [CCEI]
912.McManus, J. R.; Salciccioli, M.; Yu, W.; Vlachos, D. G.; Chen, J. G.; and Vohs, J. M.  Correlating the Surface Chemistry of C2 and C3 Aldoses with a C6 Sugar: Reaction of Glucose, Glyceraldehyde, and Glycolaldehyde on Pd(111)  J. Phys. Chem. C, 116(35), 18891–18898 (2012).  [DOI: 10.1021/jp3062509External link] [CCEI]
913.Mettler, Matthew S; Mushrif, Samir H; Paulsen, Alex D; Javadekar, Ashay; Vlachos, Dion G.; and Dauenhauer, Paul J  Revealing Pyrolysis Chemistry for Biofuels Production: Conversion of Cellulose to Furans and Small Oxygenates  Energy Environ. Sci., 5, 5414-5424 (2012).  [DOI: 10.1039/C1EE02743CExternal link] [CCEI]
914.Mettler, M. S.; Paulsen, A. D.; Vlachos, D. G.; and Dauenhauer, P. J.  Pyrolytic Conversion of Cellulose to Fuels: Levoglucosan Deoxygenation via Elimination and Cyclization within Molten Biomass  Energy Environ. Sci., 5, 7864-7868 (2012).  [DOI: 10.1039/C2EE21305BExternal link] [CCEI]
915.Mettler, M. S.; Vlachos, D. G.; and Dauenhauer, P. J.  Top Ten Fundamental Challenges of Biomass Pyrolysis for Biofuels  Energy Environ. Sci., 5(7), 7797-7809 (2012).  [DOI: 10.1039/c2ee21679eExternal link] [CCEI]
916.Mettler, M. S.; Paulsen, A. D.; Vlachos, D. G.; and Dauenhauer, P. J.  The Chain Length Effect in Pyrolysis: Bridging the Gap Between Glucose and Cellulose  Green Chem., 14, 1284-1288 (2012).  [DOI: 10.1039/C2GC35184FExternal link] [CCEI]
917.Mushrif, S. H.; Caratzoulas, S.; and Vlachos, D. G.  Understanding Solvent Effects in the Selective Conversion of Fructose to 5-Hydroxymethyl-Furfural: A Molecular Dynamics Investigation  Phys. Chem. Chem. Phys., 14, 2637-2644 (2012).  [DOI: 10.1039/C2CP22694DExternal link] [CCEI]
918.Nikbin, N.; Do, P. T.; Caratzoulas, S.; Lobo, R. F.; Dauenhauer, P. J.; and Vlachos, D. G.  A DFT study of the acid-catalysed conversion of 2,5-dimethylfuran and ethylene to p-xylene  J. Catal., 297, 35-43 (2012).  [DOI: 10.1016/j.jcat.2012.09.017External link] [CCEI]
919.Nikbin, N.; Caratzoulas, S.; and Vlachos, D. G.  A First-Principles-Based Microkinetic Model for the Conversion of Fructose to 5-Hydroxymethylfurfural in Aqueous Phase  ChemCatChem, 4(4), 504–511 (2012).  [DOI: 10.1002/cctc.201100444External link] [CCEI]
920.Nikolakis, V.; Mushrif, S. H.; Herbert, B.; Booksh, K. S.; and Vlachos, D. G.  Fructose-Water-Dimethylsulfoxide Interactions by Vibrational Spectroscopy and Molecular Dynamics Simulations  J. Phys. Chem. B, 116(36), 11274–11283 (2012).  [DOI: 10.1021/jp3056703External link] [CCEI]
921.Olcay, H.; Subrahmanyam, A. V.; Xing, R.; Lajoie, J.; Dumesic, J. A.; and Huber, G. W.  Production of renewable petroleum refinery diesel and jet fuel feedstocks from hemicellulose sugar streams  Energy Environ. Sci., 6, 205-216 (2012).  [DOI: 10.1039/C2EE23316AExternal link] [CCEI]
922.Rajabbeigi, N.; Ranjan, R.; and Tsapatsis, M.  Selective Adsorption of HMF on Porous Carbons from Fructose/DMSO Mixtures  Micr. Meso. Mat., 158(1), 253-256 (2012).  [DOI: 10.1016/j.micromeso.2012.03.047External link] [CCEI]
923.Rangarajan, S.; Bhan, A.; and Daoutidis, P.  Language-oriented rule-based reaction network generation and analysis: Applications of RING  Comput. Chem. Eng., 46, 141–152 (2012).  [DOI: 10.1016/j.compchemeng.2012.06.003External link] [CCEI]
924.Rangarajan, S.; Bhan, A.; and Daoutidis, P.  Language-oriented rule-based reaction network generation and analysis: Description of RING  Comput. Chem. Eng., 45, 114-123 (2012).  [DOI: 10.1016/j.compchemeng.2012.06.008External link] [CCEI]
925.Roy, S.; Mpourmpakis, G.; Hong, D.-Y.; Vlachos, D. G.; Bhan, A.; and Gorte, R. J.  Mechanistic Study of Alcohol Dehydration on γ-Al2O3  ACS Catal., 2(9), 1846–1853 (2012).  [DOI: 10.1021/cs300176dExternal link] [CCEI]
926.Salciccioli, M.; Edie, S. M.; and Vlachos, D. G.  Adsorption of Acid, Ester, and Ether Functional Groups on Pt: Fast Prediction of Thermochemical Properties of Adsorbed Oxygenates Via Dft-Based Group Additivity Methods  J. Phys. Chem C, 116, 1873-1886 (2012).  [DOI: 10.1021/jp2091413External link] [CCEI]
927.Salciccioli, M.; and Vlachos, D. G.  Kinetic modeling of Pt-catalyzed glycolaldehyde decomposition to syngas  J. Phys. Chem. A, 116(18), 4621-4628 (2012).  [DOI: 10.1021/jp3017216External link] [CCEI]
928.Seshadri, V.; and Westmoreland, P. R.  Concerted reactions and mechanism of glucose pyrolysis and implications for cellulose kinetics  J. Phys. Chem. A, 116(49), 11997–12013 (2012).  [DOI: 10.1021/jp3085099External link] [CCEI]
929.Torres, A. I.; Tsapatsis, M.; and Daoutidis, P.  Biomass to chemicals: Design of an extractive-reaction process for the production of 5-hydroxymethylfurfural  Comp. Chem Eng., 42, 130-137 (2012).  [DOI: 10.1016/j.compchemeng.2011.12.013External link] [CCEI]
930.Triebl, C.; Nikolakis, V.; and Ierapetritou, M.  Simulation and Economic Analysis of 5-Hydroxymethylfurfural Conversion to 2,5-Furandicarboxylic Acid  Comput. Chem. Eng., 52, 26-34 (2012).  [DOI: 10.1016/j.compchemeng.2012.12.005External link] [CCEI]
931.Tupy, S. A.; Karim, A. M.; Bagia, C.; Deng, W.; Huang, Y.; Vlachos, D. G.; and Chen, J. G.  Correlating ethylene glycol reforming activity with in-situ EXAFS detection of Ni segregation in supported NiPt bimetallic catalysts  ACS Catal., 2, 2290–2296 (2012).  [DOI: 10.1021/cs3004227External link] [CCEI]
932.Vlachos, D. G.  Multiscale modeling for emergent behavior, complexity, and combinatorial explosion  AIChE J., 58(5), 1314-1325 (2012).  [DOI: 10.1002/aic.13803External link] [CCEI]
933.Vohs, J. M.  Site Requirements for the Adsorption and Reaction of Oxygenates on Metal Oxide Surfaces  Chem. Rev., 113(6), 4136-4163 (2012).  [DOI: 10.1021/cr300328uExternal link] [CCEI]
934.Vorotnikov, V.; Mpourmpakis, G.; and Vlachos, D. G.  A DFT study of furfural conversion to furan, furfuryl alcohol, and 2-methylfuran on Pd(111)  ACS Catal., 2, 2496−2504 (2012).  [DOI: 10.1021/cs300395aExternal link] [CCEI]
935.Williams, C. L.; Chang, C.- C.; Do, P.; Nikbin, N.; Caratzoulas, S.; Vlachos, D. G.; Lobo, R. F.; Fan, W.; and Dauenhauer, P. J.  Cycloaddition of Biomass-derived Furans for Catalytic Production of p-Xylene  ACS Catal., 2, 935-939 (2012).  [DOI: 10.1021/cs300011aExternal link] [CCEI]
936.Xiong, R.; Sandler, S. I.; and Vlachos, D. G.  Molecular Screening of Alcohol and Polyol Adsorption onto MFI-type Zeolites  Langmuir, 28, 4491-4499 (2012).  [DOI: 10.1021/la204710jExternal link] [CCEI]
937.Yan, W.; Vasic, R.; Frenkel, A.; and Koel, B. E.  Intraparticle Reduction of Arsenite (As(III)) by Nanoscale Zerovalent Iron (nZVI) Investigated with In Situ X-ray Absorption Spectroscopy  Environ. Sci. Tech., 46, 7018-7026 (2012).  [DOI: 10.1021/es2039695External link] [CCEI]
938.Yang, L.; Ahmed, A.; and Sandler, S. I.  Comparison of Two Simulation Methods to Compute Solvation Free Energies and Partition Coefficients  J. Comput. Chem., 34, 284-293 (2012).  [DOI: 10.1002/jcc.23127External link] [CCEI]
939.Yang, Xiaofang; Kimmel, Yannick C.; Fu, Jie; Koel, Bruce E.; and Chen, Jingguang G.  Activation of tungsten carbide catalysts by use of an oxygen plasma pretreatment  ACS Catal., 2, 765-769 (2012).  [DOI: 10.1021/cs300081tExternal link] [CCEI]
940.Yu, W.; Porosoff, M. D.; and Chen, J. G.  A Review of Pt-based Bimetallic Catalysis: From Model Surfaces to Supported Catalysts  Chem. Rev., 112(11), 5780-5817 (2012).  [DOI: 10.1021/cr300096bExternal link] [CCEI]
941.Yu, W.; Mellinger, Z. J.; Barteau, M. A.; and Chen, J. G.  Comparison of Reaction Pathways of Ethylene Glycol, Acetaldehyde and Acetic Acid on Tungsten Carbide (WC) and Ni-modified WC Surfaces  J. Phys. Chem. C, 116(9), 5720-5729 (2012).  [DOI: 10.1021/jp210756fExternal link] [CCEI]
942.Zhang, X. Y.; Liu, D. X.; Xu, D.; Asahina, S.; Cychosz, K. A.; Varoon, K.; Al Wahedi, Y.; Bhan, A.; Al Hashimi, S.; Terasaki, O.; Thommes, M.; and Tsapatsis, M.  Synthesis of Self-Pillared Zeolite Nanosheets by Repetitive Branching  Science, 336(6089), 1684-1687 (2012).  [DOI: 10.1126/science.1221111External link] [CCEI]
943.Ashford, Dennis L.; Song, Wenjing; Concepcion, Javier J; Glasson, Christopher R. K.; Brennaman, M. Kyle; Norris, Michael R.; Fang, Zhen; , ; and Meyer, Thomas J.  Photoinduced Electron Transfer in a Chromophore–Catalyst Assembly Anchored to TiO2  J. Am. Chem Soc., 134, 19189-19198 (2012).  [DOI: 10.1021/ja3084362External link] [CCHF]
944.Callaghan, A. V.; Morris, B.E.L.; Pereira, I.A.C.; McInerney, M.J.; Austin, Rachel Narehood; Groves, John T; Kukor, J.J.; Suflita, J.M.; Young, L.Y.; Zylstra, G.J.; and Wawrik, B.  The genome sequence of Desulfatibacillum alkenivorans AK-01: a blueprint for anaerobic alkane oxidation  Environmental Microbiology, 14, 101-113 (2012).  [DOI: 10.1111/j.1462-2920.2011.02516.xExternal link] [CCHF]
945.Carsch, Kurtis M.; and Cundari, Thomas R  DFT modeling of a methane-to-methanol catalytic cycle via Group 6  Comput.Theor. Chem., 980, 133-137 (2012).  [DOI: 10.1016/j.comptc.2011.11.039External link] [CCHF]
946.Cheng, Mu-Jeng; Bischof, Steven M; Nielsen, Robert J; Goddard, William A; Gunnoe, T. Brent; and Periana, Roy A  The para-substituent effect and pH-dependence of the organometallic Baeyer-Villiger oxidation of rhenium-carbon bonds  Dalton Trans., 41, 3758-3763 (2012).  [DOI: 10.1039/c2dt11984fExternal link] [CCHF]
947.Crabtree, Robert H.  Resolving Heterogeneity Problems and Impurity Artifacts in Operationally Homogeneous Transition Metal Catalysts  Chemical Reviews, 112, 1536-1554 (2012).  [DOI: 10.1021/cr2002905External link] [CCHF]
948.Devarajan, Deepa; Gunnoe, T. Brent; and Ess, Daniel H  Theory of Late-Transition-Metal Alkyl and Heteroatom Bonding: Analysis of Pt, Ru, Ir and Rh Complexes  Inorganic Chemistry, 51, 6710-6718 (2012).  [DOI: 10.1021/ic300350kExternal link] [CCHF]
949.Figg, Travis M.; and Cundari, Thomas R  Mechanistic Study of Oxy Insertion into Nickel-Carbon Bonds with Nitrous Oxide  Organometallics, 31, 4998-5004 (2012).  [DOI: 10.1021/om300270xExternal link] [CCHF]
950.Figg, Travis M.; Webb, Joanna R; Cundari, Thomas R; and 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., 134, 2332-2339 (2012).  [DOI: 10.1021/ja2102778External link] [CCHF]
951.Gagliardi, Christopher J.; Vannucci, Aaron K.; Concepcion, Javier J; Chen, Zuofeng; and Meyer, Thomas J  The Role of Proton Coupled Electron Transfer in Water Oxidation  Energy Environ. Sci., 5, 7704-7717 (2012).  [DOI: 10.1039/C2EE03311AExternal link] [CCHF]
952.Glasson, Christopher R. K.; Song, Wenjing; Ashford, Dennis L.; Vannucci, Aaron K.; Chen, Zuofeng; Concepcion, Javier J.; Holland, Patrick L.; and Meyer, Thomas J.  Self-Assembled Bilayers on Indium–Tin Oxide (SAB-ITO) Electrodes: A Design for Chromophore–Catalyst Photoanodes  Inorg. Chem., 51, 8637-8639 (2012).  [DOI: 10.1021/ic300636wExternal link] [CCHF]
953.Hanson, Kenneth G.; 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; and 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., 51, 12782-12785 (2012).  [DOI: 10.1002/anie.201206882External link] [CCHF]
954.Hanson, Kenneth G.; Brennaman, M. Kyle; Ito, Akitaka; Luo, Hanlin; Song, Wenjing; Parker, Kelsey A.; Ghosh, Rudresh; Norris, Michael R; Glasson, Christopher R.K.; Concepcion, Javier C.; Lopez, Rene; and Meyer, Thomas J.  Structure-Property Relationships in Phosphonate-Derivatized RuII Polypyridyl Dyes on Metal Oxide Surfaces in an Aqueous Environment  J. Phys. Chem C, 116, 14837-14847 (2012).  [DOI: 10.1021/jp304088dExternal link] [CCHF]
955.Hanson, Kenneth G.; Brennaman, M. Kyle; Luo, Hanlin; Glasson, Christopher R.K.; Concepcion, Javier J; Song, Wenjing; and Meyer, Thomas J  Photostability of Phosphonate-Derivatized, RuII Polypyridyl Complexes on Metal Oxide Surfaces  ACS Appl. Mater. Interfaces, 4, 1462-1469 (2012).  [DOI: 10.1021/am201717xExternal link] [CCHF]
956.Hashiguchi, Brian G; Bischof, Steven M; Konnick, Michael M.; and Periana, Roy A  Designing Catalysts for the Functionalization of Unactivated C-H Bonds Based on the CH Activation Reaction  Acc. Chem. Res., 45, 885-898 (2012).  [DOI: 10.1021/ar200250rExternal link] [CCHF]
957.Hintermair, Ulrich; Hashmi, Sara M.; Elimelech, Menachem; and Crabtree, Robert H.  Particle Formation during Oxidation Catalysis with Cp* Iridium Complexes  J. Am. Chem Soc., 134, 9785-9795 (2012).  [DOI: 10.1021/ja3033026External link] [CCHF]
958.Hull, Jonathan F; Himeda, Yuichiro; Wang, Wan-Hui; Hashiguchi, Brian G; Periana, Roy A; Szalda, David J.; Muckerman, James T.; and Fujita, Etsuko  Reversible hydrogen storage using CO2 and a proton-switchable iridium catalyst in aqueous media under mild temperatures and pressures  Nature Chemistry, 4, 383-388 (2012).  [DOI: 10.1038/NCHEM.1295External link] [CCHF]
959.Liu, Wei; Huang, Xiongyi; Cheng, Mu-Jeng; Nielsen, Robert J; Goddard, William A.; and Groves, John T  Oxidative Aliphatic C-H Fluorination with Fluoride Ion Catalyzed by a Manganese Porphyrin  Science, 337, 1322-1325 (2012).  [DOI: 10.1126/science.1222327External link] [CCHF]
960.Pouy, Mark J.; Milczek, Erika M.; Figg, Travis M.; Otten, Brooke M.; Prince, Bruce M.; Gunnoe, T. Brent; Cundari, Thomas R; and Groves, John T  Flavin-Catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds  J. Am. Chem Soc., 134, 12920-12923 (2012).  [DOI: 10.1021/ja3054139External link] [CCHF]
961.Prince, Bruce M.; and 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, 31, 1042-1048 (2012).  [DOI: 10.1021/om201114dExternal link] [CCHF]
962.Song, Wenjing; Chen, Zuofeng; Glasson, Christopher R.K.; Hanson, Kenneth G.; Luo, Hanlin; Norris, Michael R.; Ashford, Dennis L.; Concepcion, Javier J; Brennaman, M. Kyle; and Meyer, Thomas J  Interfacial Dynamics and Solar Fuel Formation in Dye-Sensitized Photoelectrosynthesis Cells  Chem Phys Chem, 13, 2882-2890 (2012).  [DOI: 10.1002/cphc.201200100External link] [CCHF]
963.Vabre, Boris; Lambert, Melinda L.; Petit, Alban; Ess, Daniel H; and Zargarian, Davit  Nickelation of PCP- and POCOP-Type Pincer Ligands: Kinetics and Mechanism  Organometallics, 31, 6041-6053 (2012).  [DOI: 10.1021/om3003784External link] [CCHF]
964.Vannucci, Aaron K.; Chen, Zuofeng; Concepcion, Javier J; and Meyer, Thomas J  Nonaqueous Electrocatalytic Oxidation of the Alkylaromatic Ethylbenzene by a Surface Bound RuV(O) Catalyst  ACS Catal., 2, 716-719 (2012).  [DOI: 10.1021/cs300040mExternal link] [CCHF]
965.Vannucci, Aaron K.; Hull, Jonathan F; Chen, Zuofeng; Binstead, Robert A; Concepcion, Javier J; and Meyer, Thomas J  Water Oxidation Intermediates Applied to Catalysis: Benzyl Alcohol Oxidation  J. Am. Chem. Soc, 134, 3972-3975 (2012).  [DOI: 10.1021/ja210718uExternal link] [CCHF]
966.Vedernikov, Andrei N.  Direct Functionalization of M C (M = PtII, PdII) Bonds Using Environmentally Benign Oxidants, O2 and H2O2  Acc. Chem. Res., 45, 803-813 (2012).  [DOI: 10.1021/ar200191kExternal link] [CCHF]
967.Weinberg, Dave; Gagliardi, Christopher J.; Hull, Jonathan F; Murphy, Christine Fecenko; Kent, Caleb A.; Westlake, Brittany C.; Paul, Amit; Ess, Daniel H; McCafferty, Dewey Granville; and Meyer, Thomas J  Proton-Coupled Electron Transfer  Chemical Reviews, 112, 4016-4093 (2012).  [DOI: 10.1021/cr200177jExternal link] [CCHF]
968.Zhou, Meng; Balcells, David; Parent, Alexander R.; Crabtree, Robert H; and Eisenstein, Odile  Cp* Iridium Precatalysts for Selective C−H Oxidation via Direct Insertion. A Joint Experimental/Computational Study  ACS Catalysis, 2, 208-218 (2012).  [DOI: 10.1021/cs2005899External link] [CCHF]
969.Aczel, A. A.; Granroth, G. E. ; MacDougall, G. J.; Buyers, W. J. L.; Abernathy, Douglas L; Samolyuk, G. D.; Stocks, G. Malcolm; and Nagler, S. E.  Quantum oscillations of nitrogen atoms in uranium nitride  Nat. Commun., 3, 1124 (2012).  [DOI: 10.1038/ncomms2117External link] [CDP]
970.Chisholm, Claire; Bei, Hongbin; Lowry, M B; Oh, J.; Asif, S. A. Syed; Warren, O. L. ; Shan, Z. W. ; George, Easo P; and Minor, Andrew M  Dislocation Starvation and Exhaustion Hardening in Mo alloy Nanofibers  Acta Mater., 60, 2258-2264 (2012).  [DOI: 10.1016/j.actamat.2011.12.027External link] [CDP]
971.Gonis, A.; Daene , M.; Nicholson, D. M.; and Stocks, G. Malcolm  Computationally Simple, Analytic, Closed Form Solution of the Self-Interaction Problem in Kohn-Sham Density Functional Theory  Solid State Comm., 152, 771-774 (2012).  [DOI:External link] [CDP]
972.Hood, R. Q. ; Kent, P.R.C.; and Reboredo, F. A.  Diffusion quantum Monte Carlo study of the equation of state and point defects in aluminum  Phys. Rev. B, 85, 134109 (2012).  [DOI: 10.1103/PhysRevB.85.134109External link] [CDP]
973.Huang, S. Y. ; Brown, D. W. ; Clausen, B.; Teng, Z. K. ; Gao, Yanfei; and Liaw, P. K.  In situ neutron-diffraction studies on the creep behavior of a ferritic superalloy  Metal. and Mater. Trans. A, 43, 1497-1508 (2012).  [DOI: 10.1007/s11661-011-0979-2External link] [CDP]
974.Johanns, Kurt E; Sedlmayr, A.; Sudarshan, Phani; Monig, R.; Kraft, O.; George, Easo P; and Pharr, George M  In situ Tensile Testing of Single-Crystal Molybdenum-Alloy Fibers with Various Dislocation Densities in a Scanning Electron Microscope  J. Mater. Res., 27, 508-520 (2012).  [DOI:External link] [CDP]
975.Kim, M. G. ; Lamsal, J.; Heitmann, T. W. ; Tucker, G. S. ; Pratt, D. K. ; Khan, S. N. ; Lee, Y. B.; Alam, Aftab; Thaler, A.; Ni, N.; Ran, S.; Budko, S. L.; Marty, K. J.; Lumsden, M D; Canfield, P. C.; Harmon, B. N.; Johnson, Duane D.; Kreyssig, A.; McQueeney, R. J.; and Goldman, A. I.  Effects of transition metal substitutions on the incommensurability and spin fluctuations in BaFe2As2 by elastic and inelastic neutron scattering  Phys. Rev. Lett., 109, 167003 (2012).  [DOI: 10.1103/PhysRevLett.109.167003External link] [CDP]
976.Lan, C.; Xue, J. M.; Zhang, Y.; Morris, J. R. ; Zhu, Zh.; Gao, Yanfei; Wang, Y. G.; Yan, S.; and Weber, William  Molecular dynamics simulations of ion range profiles for heavy ions in light targets  Nucl. Instrum. Methods Phys. Res., Sect. B, 58621, 58621 (2012).  [DOI: 10.1016/j.nimb.2012.01.020External link] [CDP]
977.Li, T. L.; Bei, Hongbin; Morris, J. R. ; George, Easo P; and Gao, Yanfei  Scale effects in the convoluted thermal/spatial statistics of plasticity initiation in small stressed volumes during nano indentation  Mater. Sci. Technol. special issue, 28, 1055 (2012).  [DOI: 10.1179/1743284712Y.0000000007External link] [CDP]
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