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Number of items: 86.

2020

Gu, Shunyan and Nielsen, Robert J. and Taylor, Kathleen H. et al. (2020) Use of Ligand Steric Properties to Control the Thermodynamics and Kinetics of Oxidative Addition and Reductive Elimination with Pincer-Ligated Rh Complexes. Organometallics, 39 (10). pp. 1917-1933. ISSN 0276-7333. https://resolver.caltech.edu/CaltechAUTHORS:20200504-141304060

2019

Geer, Ana and Jia, Xiaofan and McKeown, Bradley Aaron et al. (2019) Electrocatalytic water oxidation by a trinuclear copper complex. In: 258th ACS National Meeting & Exposition, 25-29 August 2019, San Diego, CA. https://resolver.caltech.edu/CaltechAUTHORS:20200430-094451257

Holland, Ryan Lynn and Tubbs, Holly M. and McKeown, Bradley Aaron et al. (2019) Electrocatalytic water oxidation using (bpy)₂Co-based precursors. In: 258th ACS National Meeting & Exposition, 25-29 August 2019, San Diego, CA. https://resolver.caltech.edu/CaltechAUTHORS:20200430-073830291

Fu, Ross and Nielsen, Robert J. and Liebov, Nichole S. et al. (2019) DFT Mechanistic Study of Methane Mono-Esterification by Hypervalent Iodine Alkane Oxidation Process. Journal of Physical Chemistry C, 123 (25). pp. 15674-15684. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20190528-110238542

Nielsen, Robert J. and Goddard, William A. (2019) Bonding, mechanism and kinetics of water oxidation over oxide catalysts. In: 257th ACS National Meeting & Exposition, 31 March - 4 April 2019, Orlando, FL. https://resolver.caltech.edu/CaltechAUTHORS:20190325-095812526

Nielsen, Robert and Huang, Yufeng and Ping, Yuan et al. (2019) Computational methods for the determination of electrocatalytic mechanisms. In: 257th ACS National Meeting & Exposition, 31 March - 4 April 2019, Orlando, FL. https://resolver.caltech.edu/CaltechAUTHORS:20190325-084905992

Gu, Shunyan and Taylor, Kathleen Hall and Fortman, George et al. (2019) Use of ligand steric properties to control the thermodynamics and kinetics of oxidative addition and reductive elimination with pincer-​ligated Rh complexes. In: 257th ACS National Meeting & Exposition, 31 March-4 April 2019, Orlando, FL. https://resolver.caltech.edu/CaltechAUTHORS:20190830-093145316

Gallo, Adair, Jr. and Farinha, Andreia S. F. and Dinis, Miguel et al. (2019) The chemical reactions in electrosprays of water do not always correspond to those at the pristine air–water interface. Chemical Science, 10 (9). pp. 2566-2577. ISSN 2041-6520. PMCID PMC6422012. https://resolver.caltech.edu/CaltechAUTHORS:20190104-155625897

Lionetti, Davide and Suseno, Sandy and Tsui, Emily Y. et al. (2019) Effects of Lewis Acidic Metal Ions (M) on Oxygen-Atom Transfer Reactivity of Heterometallic Mn_3MO_4 Cubane and Fe_3MO(OH) and Mn_3MO(OH) Clusters. Inorganic Chemistry, 58 (4). pp. 2336-2345. ISSN 0020-1669. PMCID PMC6574207. https://resolver.caltech.edu/CaltechAUTHORS:20190207-142044105

2018

Chen, Junqi and Nielsen, Robert J. and Goddard, William A., III et al. (2018) Catalytic Synthesis of Superlinear Alkenyl Arenes Using a Rh(I) Catalyst Supported by a “Capping Arene” Ligand: Access to Aerobic Catalysis. Journal of the American Chemical Society, 140 (49). pp. 17007-17018. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20181129-110052381

Huang, Yufeng and Nielsen, Robert J. and Goddard, William A., III (2018) The Reaction Mechanism for the Hydrogen Evolution Reaction on the Basal Plane Sulfur Vacancy Site of MoS_2 Using Grand Canonical Potential Kinetics. Journal of the American Chemical Society, 140 (48). pp. 16773-16782. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20181108-141108999

Chen, Junqi and Nielsen, Robert J. and Goddard, William A. et al. (2018) Catalytic synthesis of "super" linear alkenyl arenes using a Rh(I) catalyst supported by a "capping arene" ligand: Access to aerobic catalysis. In: 256th American Chemical Society National Meeting & Exposition, 19-23 August 2018, Boston, MA. https://resolver.caltech.edu/CaltechAUTHORS:20181109-095556966

Schwartz, Nichole and Boaz, Nicholas and Fortman, George et al. (2018) Hypervalent iodine oxides and chloride for the conversion of light alkanes to mono-functionalized products: A radical-based process for selective partial oxidation. In: 256th American Chemical Society National Meeting & Exposition, 19-23 August 2018, Boston, MA. https://resolver.caltech.edu/CaltechAUTHORS:20181108-144800620

Gu, Shunyan and Taylor, Kathleen H. and Chen, Junqi et al. (2018) Study of axial steric effects on reductive elimination from (PNP)RhIII complexes. In: 256th American Chemical Society National Meeting & Exposition, 19-23 August 2018, Boston, MA. https://resolver.caltech.edu/CaltechAUTHORS:20181109-144909703

Nielsen, Robert J. and Huang, Yufeng and Johnson, Samantha I. et al. (2018) Mechanistic insights from sulfide and oxide catalysts. In: 73rd Northwest Regional Meeting of the American Chemical Society, June 24-27, 2018, Richland, WA. https://resolver.caltech.edu/CaltechAUTHORS:20180626-083227927

Qian, Jin and An, Qi and Fortunelli, Alessandro et al. (2018) Reaction mechanism and kinetics for ammonia synthesis on the Fe(111) Surface. Journal of the American Chemical Society, 140 (20). pp. 6288-6297. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20180427-105456274

Schwartz, Nichole A. and Boaz, Nicholas C. and Kalman, Steven E. et al. (2018) Mechanism of Hydrocarbon Functionalization by an Iodate/Chloride System: The Role of Ester Protection. ACS Catalysis, 8 (4). pp. 3138-3149. ISSN 2155-5435. https://resolver.caltech.edu/CaltechAUTHORS:20180314-075021354

Gunnoe, T. and Groves, John and Goddard, William et al. (2018) Conversion of light alkanes to alkyl esters and chlorides using iodine oxides and chlorides: Radical versus non-radical pathways. In: 255th American Chemical Society National Meeting & Exposition, March 18-22, 2018, New Orleans, LA. https://resolver.caltech.edu/CaltechAUTHORS:20180705-092742034

Schwartz, Nichole and Kalman, Steven and Boaz, Nicholas et al. (2018) Photolytic conversion of light alkanes to alkyl esters by iodine oxides and chloride salts in non-superacidic media. In: 255th American Chemical Society National Meeting & Exposition, March 18-22, 2018, New Orleans, LA. https://resolver.caltech.edu/CaltechAUTHORS:20180713-125627396

2017

Lam, Yan Choi and Nielsen, Robert J. and Goddard, William A., III et al. (2017) The mechanism for catalytic hydrosilylation by bis(imino)pyridine iron olefin complexes supported by broken symmetry density functional theory. Dalton Transactions, 46 (37). pp. 12507-12515. ISSN 1477-9226. https://resolver.caltech.edu/CaltechAUTHORS:20170913-095452729

Gunnoe, T. and Groves, John and Goddard, William et al. (2017) Partial oxidation of light alkanes by iodine oxides. In: 254th American Chemical Society National Meeting & Exposition, August 20-24, 2017, Washington, DC. https://resolver.caltech.edu/CaltechAUTHORS:20180501-151359348

Schwartz, Nichole and Fortman, George and Kalman, Steven et al. (2017) Selective partial oxidation of light alkanes using iodine oxides and halides. In: 254th American Chemical Society National Meeting & Exposition, August 20-24, 2017, Washington, DC. https://resolver.caltech.edu/CaltechAUTHORS:20180502-084514297

Liu, Wei and Cheng, Mu-Jeng and Nielsen, Robert J. et al. (2017) Probing the C-O bond-formation step in metalloporphyrin catalyzed C-H oxygenation reactions. ACS Catalysis, 7 (6). pp. 4182-4188. ISSN 2155-5435. https://resolver.caltech.edu/CaltechAUTHORS:20170515-132737377

Ping, Yuan and Nielsen, Robert J. and Goddard, William A. (2017) The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO_2 (110) Surface. Journal of the American Chemical Society, 139 (1). pp. 149-155. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20161213-102614547

Fu, Ross and Goddard, William A., III and Cheng, Mu-Jeng et al. (2017) Computational design of a pincer phosphinito vanadium ((OPO)V) propane monoxygenation homogeneous catalyst based on the reduction-coupled oxo activation (ROA) mechanism. ACS Catalysis, 7 (1). pp. 356-364. ISSN 2155-5435. https://resolver.caltech.edu/CaltechAUTHORS:20161129-090636992

Webster-Gardiner, Michael S. and Piszel, Paige E. and Fu, Ross et al. (2017) Electrophilic Rh^I catalysts for arene H/D exchange in acidic media: evidence for an electrophilic aromatic substitution mechanism. Journal of Molecular Catalysis A: Chemical, 426 . pp. 381-388. ISSN 1381-1169. https://resolver.caltech.edu/CaltechAUTHORS:20160803-142334974

2016

Johnson, Samantha I. and Nielsen, Robert J. and Goddard, William A., III (2016) Selectivity for HCO_2^– over H_2 in the Electrochemical Catalytic Reduction of CO_2 by (POCOP)IrH_2. ACS Catalysis, 6 (10). pp. 6362-6371. ISSN 2155-5435. https://resolver.caltech.edu/CaltechAUTHORS:20160902-085020686

Zhou, Haiqing and Yu, Fang and Huang, Yufeng et al. (2016) Efficient hydrogen evolution by ternary molybdenum sulfoselenide particles on self-standing porous nickel diselenide foam. Nature Communications, 7 . Art. No. 12765. ISSN 2041-1723. PMCID PMC5028416. https://resolver.caltech.edu/CaltechAUTHORS:20161003-151004038

O’Reilly, Matthew E. and Johnson, Samantha I. and Nielsen, Robert J. et al. (2016) Transition-Metal-Mediated Nucleophilic Aromatic Substitution with Acids. Organometallics, 35 (12). pp. 2053-2056. ISSN 0276-7333. https://resolver.caltech.edu/CaltechAUTHORS:20160722-083932887

Lam, Yan Choi and Nielsen, Robert J. and Goddard, William A. et al. (2016) Electrochemical CO2 reduction catalyzed by Mn catalysts: DFT investigations point to strategies for overpotential reduction and activity improvement. In: 251st American Chemical Society National Meeting & Exposition, March 13-17, 2016, San Diego, CA. https://resolver.caltech.edu/CaltechAUTHORS:20160414-084344138

Nielsen, Robert J. and Cheng, Mujeng and Goddard, William A. (2016) Metal-carbon bond functionalization in the context of methane oxidation. In: 251st American Chemical Society National Meeting & Exposition, March 13-17, 2016, San Diego, CA. https://resolver.caltech.edu/CaltechAUTHORS:20160413-130958292

2015

Johnson, Samantha I. and Nielsen, Robert J. and Shaffer, David W. et al. (2015) CO2 reduction mechanisms by (PoCoP)Ir and (PeXeP)Co pincer catalysts for production of formate and CO. In: 250th American Chemical Society National Meeting & Exposition, August 16-20, 2015, Boston, MA. https://resolver.caltech.edu/CaltechAUTHORS:20151021-132151821

Johnson, Samantha I. and Nielsen, Robert J. and Zhou, Meng et al. (2015) Mechanistic insights into C-H activation using (phebox)Ir compounds. In: 250th American Chemical Society National Meeting & Exposition, August 16-20, 2015, Boston, MA. https://resolver.caltech.edu/CaltechAUTHORS:20150918-135320953

Zhou, Meng and Johnson, Samantha I. and Gao, Yang et al. (2015) Activation and Oxidation of Mesitylene C−H Bonds by (Phebox)Iridium(III) Complexes. Organometallics, 34 (12). pp. 2879-2888. ISSN 0276-7333. https://resolver.caltech.edu/CaltechAUTHORS:20150724-160814479

Huang, Yufeng and Nielsen, Robert J. and Goddard, William A., III et al. (2015) The Reaction Mechanism with Free Energy Barriers for Electrochemical Dihydrogen Evolution on MoS_2. Journal of the American Chemical Society, 137 (20). pp. 6692-6698. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20150518-142900035

Nielsen, Robert J. and Johnson, Samantha and Lam, Yan-Choi et al. (2015) Hydrogen evolution in the context of electrochemical CO_2 reduction. Abstracts of Papers of the American Chemical Society, 249 . CATL-269. ISSN 0065-7727. https://resolver.caltech.edu/CaltechAUTHORS:20150422-143520996

Nielsen, Robert J. and Johnson, Samantha I. and Lam, Yan-Choi et al. (2015) Navigating structure- activity relationships in molecular electrocatalysts for CO_2 reduction. Abstracts of Papers of the American Chemical Society, 249 . INOR-572. ISSN 0065-7727. https://resolver.caltech.edu/CaltechAUTHORS:20150414-135702641

Lam, Yan Choi and Nielsen, Robert J. and Gray, Harry B. et al. (2015) A Mn Bipyrimidine Catalyst Predicted To Reduce CO_2 at Lower Overpotential. ACS Catalysis, 5 (4). pp. 2521-2528. ISSN 2155-5435. https://resolver.caltech.edu/CaltechAUTHORS:20150323-132108582

Fu, Ross and O’Reilly, Matthew E. and Nielsen, Robert J. et al. (2015) Rhodium Bis(quinolinyl)benzene Complexes for Methane Activation and Functionalization. Chemistry: a European Journal, 21 (3). pp. 1286-1293. ISSN 0947-6539. https://resolver.caltech.edu/CaltechAUTHORS:20141201-103411271

Webster-Gardiner, Michael S. and Fu, Ross and Fortman, George C. et al. (2015) Arene C–H activation using Rh(I) catalysts supported by bidentate nitrogen chelates. Catalysis Science and Technology, 5 (1). pp. 96-100. ISSN 2044-4753. https://resolver.caltech.edu/CaltechAUTHORS:20150220-102307992

Li, Yanpeng and Yu, Yifei and Nielsen, Robert J. et al. (2015) Engineering the Composition and Crystallinity of Molybdenum Sulfide for High-Performance Electrocatalytic Hydrogen Evolution. ACS Catalysis, 5 (1). pp. 448-455. ISSN 2155-5435. https://resolver.caltech.edu/CaltechAUTHORS:20150220-114356227

2014

Shaffer, David W. and Johnson, Samantha I. and Rheingold, Arnold L. et al. (2014) Reactivity of a Series of Isostructural Cobalt Pincer Complexes with CO_2, CO, and H^+. Inorganic Chemistry, 53 (24). pp. 13031-13041. ISSN 0020-1669. https://resolver.caltech.edu/CaltechAUTHORS:20150122-111631531

Fu, Ross and Nielsen, Robert J. and Goddard, William A., III et al. (2014) DFT Virtual Screening Identifies Rhodium–Amidinate Complexes As Potential Homogeneous Catalysts for Methane-to-Methanol Oxidation. ACS Catalysis, 4 (12). pp. 4455-4465. ISSN 2155-5435. https://resolver.caltech.edu/CaltechAUTHORS:20141117-094150749

O’Reilly, Matthew E. and Fu, Ross and Nielsen, Robert J. et al. (2014) Long-Range C–H Bond Activation by Rh^(III)-Carboxylates. Journal of the American Chemical Society, 136 (42). pp. 14690-14693. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20141202-075224286

Kanady, Jacob S. and Lin, Po-Heng and Carsch, Kurtis M. et al. (2014) Toward Models for the Full Oxygen-Evolving Complex of Photosystem II by Ligand Coordination To Lower the Symmetry of the Mn_3CaO_4 Cubane: Demonstration That Electronic Effects Facilitate Binding of a Fifth Metal. Journal of the American Chemical Society, 136 (41). pp. 14373-14376. ISSN 0002-7863. PMCID PMC4210109. https://resolver.caltech.edu/CaltechAUTHORS:20141008-093243995

Cheng, Mu-Jeng and Nielsen, Robert J. and Goddard, William A., III (2014) A homolytic oxy-functionalization mechanism: intermolecular hydrocarbyl migration from M–R to vanadate oxo. Chemical Communications, 50 (75). pp. 10994-10996. ISSN 1359-7345. https://resolver.caltech.edu/CaltechAUTHORS:20140808-083238459

Zhou, Meng and Goldman, Alan S. and Crabtree, Robert H. et al. (2014) Iridium(III) complexes in selective C-H oxidation. Abstracts of Papers of the American Chemical Society, 248 . 43-AEI. ISSN 0065-7727. https://resolver.caltech.edu/CaltechAUTHORS:20150325-131012363

Sberegaeva, Anna V. and Liu, Wei-Guang and Nielsen, Robert J. et al. (2014) Mechanistic Study of the Oxidation of a Methyl Platinum(II) Complex with O_2 in Water: Pt^(II)Me-to-Pt^(IV)Me and Pt^(II)Me-to-Pt^(IV)Me_2 Reactivity. Journal of the American Chemical Society, 136 (12). pp. 4761-4768. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20140505-090621909

Goddard, William A., III and Merinov, Boris and Tsai, Ho-Cheng et al. (2014) First principles based theory and applications to understanding and developing improved catalysts and membranes for fuel cells. In: 247th ACS National Meeting & Exposition, 16-20 March 2014, Dallas, TX. https://resolver.caltech.edu/CaltechAUTHORS:20140423-111155116

Liu, Wei-Guang and Sberegaeva, Anna V. and Nielsen, Robert J. et al. (2014) Mechanism of O_2 Activation and Methanol Production by (Di(2- pyridyl)methanesulfonate)Pt^(II)Me(OH_n)^((2−n)−) Complex from Theory with Validation from Experiment. Journal of the American Chemical Society, 136 (6). pp. 2335-2341. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20140326-101643538

2013

Liu, Wei-Guang and Sberegaeva, Anna and Nielsen, Robert et al. (2013) First principle study on the mechanism of O2 activation by Pt(II) monomethyl complex. In: 246th ACS National Meeting & Exposition, Sept. 8-12, 2013, Indianapolis, IN. https://resolver.caltech.edu/CaltechAUTHORS:20131016-082737250

Goddard, William A. and Nielsen, Robert J. and Merinov, Boris V. (2013) First principles-based methods for chemical mechanisms in advanced batteries and energy storage materials. In: 246th ACS National Meeting & Exposition, Sept. 8-12, 2013, Indianapolis, IN. https://resolver.caltech.edu/CaltechAUTHORS:20131016-130212078

Wang, Ying and Sessions, Alex L. and Nielsen, Robert J. et al. (2013) Equilibrium ^2H/^1H fractionation in organic molecules: III. Cyclic ketones and hydrocarbons. Geochimica et Cosmochimica Acta, 107 . pp. 82-95. ISSN 0016-7037. https://resolver.caltech.edu/CaltechAUTHORS:20130409-104413706

Goddard, William A., III and Nielsen, Robert J. and Merinov, Boris et al. (2013) First principles based theory and applications to understanding and developing new catalysts for energy and fuels. In: 245th ACS National Meeting & Exposition, Abstracts of Papers, April 7-11, 2013, New Orleans, LA. https://resolver.caltech.edu/CaltechAUTHORS:20130729-104103263

Goddard, William A., III and Mishra, Himanshu and Colussi, A. J. et al. (2013) First principles based theory complemented with electrospray ionization mass spectrometry to address environmental abiotic and biotic reactions. In: 245th ACS National Meeting & Exposition, Abstracts of Papers, April 7-11, 2013, New Orleans, LA. https://resolver.caltech.edu/CaltechAUTHORS:20130729-103126540

Mishra, Himanshu and Nielsen, Robert J. and Enami, Shinichi et al. (2013) Quantum chemical insights into the dissociation of nitric acid on the surface of aqueous electrolytes. International Journal of Quantum Chemistry, 113 (4). pp. 413-417. ISSN 0020-7608. https://resolver.caltech.edu/CaltechAUTHORS:20130301-100027846

Kanady, Jacob S. and Mendoza-Cortés, José L. and Tsui, Emily Y. et al. (2013) Oxygen Atom Transfer and Oxidative Water Incorporation in Cuboidal Mn_(3)MO_n Complexes Based on Synthetic, Isotopic Labeling, and Computational Studies. Journal of the American Chemical Society, 135 (3). pp. 1073-1082. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20130301-100102927

2012

Keith, John A. and Behenna, Douglas C. and Sherden, Nathaniel H. et al. (2012) The Reaction Mechanism of the Enantioselective Tsuji Allylation: Inner-Sphere and Outer-Sphere Pathways, Internal Rearrangements, and Asymmetric C–C Bond Formation. Journal of the American Chemical Society, 134 (46). pp. 19050-19060. ISSN 0002-7863. PMCID PMC3537505. https://resolver.caltech.edu/CaltechAUTHORS:20130114-141639858

Mishra, Himanshu and Enami, Shinichi and Nielsen, Robert J. et al. (2012) Brønsted basicity of the air–water interface. Proceedings of the National Academy of Sciences of the United States of America, 109 (46). pp. 18679-18683. ISSN 0027-8424. PMCID PMC3503180. https://resolver.caltech.edu/CaltechAUTHORS:20130103-133136391

Liu, Wei and Huang, Xiongyi and Cheng, Mu-Jeng et al. (2012) Oxidative Aliphatic C-H Fluorination with Fluoride Ion Catalyzed by a Manganese Porphyrin. Science, 337 (6100). pp. 1322-1325. ISSN 0036-8075. https://resolver.caltech.edu/CaltechAUTHORS:20121127-142950090

Goddard, William A., III and Cheng, Mu-Jeng and Liu, Liangchi et al. (2012) Structures, mechanisms, and spectroscopic signatures of catalytic reactions on surfaces. In: 244th ACS National Meeting & Exposition, August 19-23, 2012, Philadelphia, PA. https://resolver.caltech.edu/CaltechAUTHORS:20120822-105841903

Mishra, Himanshu and Enami, Shinichi and Nielsen, Robert J. et al. (2012) Anions dramatically enhance proton transfer through aqueous interfaces. Proceedings of the National Academy of Sciences of the United States of America, 109 (26). pp. 10228-10232. ISSN 0027-8424. PMCID PMC3387034. https://resolver.caltech.edu/CaltechAUTHORS:20120525-111436467

Cheng, Mu-Jeng and Bischof, Steven M. and Nielsen, Robert J. et al. (2012) The para-substituent effect and pH-dependence of the organometallic Baeyer–Villiger oxidation of rhenium–carbon bonds. Dalton Transactions, 41 (13). pp. 3758-3763. ISSN 1477-9226. https://resolver.caltech.edu/CaltechAUTHORS:20120410-080644226

2011

Young, Kenneth J. H. and Mironov, Oleg A. and Nielsen, Robert J. et al. (2011) Synthesis and Characterization of the k^2-acac-O,O Complex Os_(IV)(acac)_2PhCl and Study of CH Activation with Benzene. Organometallics, 30 (19). pp. 5088-5094. ISSN 0276-7333. https://resolver.caltech.edu/CaltechAUTHORS:20111025-104606894

Lokare, Kapil S. and Nielsen, Robert J. and Yousufuddin, Muhammed et al. (2011) Iridium complexes bearing a PNP ligand, favoring facile C(sp^3)–H bond cleavage. Dalton Transactions, 40 (36). pp. 9094-9097. ISSN 1477-9226. https://resolver.caltech.edu/CaltechAUTHORS:20110922-155211533

Goddard, William A., III and Liu, Lianchi and Mueller, Jonathan E. et al. (2011) Structures, Mechanisms, and Kinetics of Ammoxidation and Selective Oxidation of Propane Over the M2 Phase of MoVNbTeO Catalysts. Topics in Catalysis, 54 (10-12). pp. 659-668. ISSN 1022-5528. https://resolver.caltech.edu/CaltechAUTHORS:20110713-114637766

Cheng, Mu-Jeng and Nielsen, Robert J. and Tahir-Kheli, Jamil et al. (2011) The magnetic and electronic structure of vanadyl pyrophosphate from density functional theory. Physical Chemistry Chemical Physics, 13 (20). pp. 9831-9838. ISSN 1463-9076. https://resolver.caltech.edu/CaltechAUTHORS:20110512-100508849

Bischof, Steven M. and Cheng, Mu-Jeng and Nielsen, Robert J. et al. (2011) Functionalization of Rhenium Aryl Bonds by O-Atom Transfer. Organometallics, 30 (8). pp. 2079-2082. ISSN 0276-7333. https://resolver.caltech.edu/CaltechAUTHORS:20110504-073755259

Young, Kenneth J. H. and Lokare, Kapil S. and Leung, Chin Hin et al. (2011) 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. Journal of Molecular Catalysis A: Chemical, 339 (1-2). pp. 17-23. ISSN 1381-1169. https://resolver.caltech.edu/CaltechAUTHORS:20110601-092305453

Dong, Sijia S. and Nielsen, Robert J. and Palmer, Joshua H. et al. (2011) Electronic Structures of Group 9 Metallocorroles with Axial Ammines. Inorganic Chemistry, 50 (3). pp. 764-770. ISSN 0020-1669. https://resolver.caltech.edu/CaltechAUTHORS:20110404-100258063

Jaramillo-Botero, Andres and Nielsen, Robert and Abrol, Ravi et al. (2011) First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes. In: Multiscale Molecular Methods in Applied Chemistry. Topics in Current Chemistry. No.307. Springer , Berlin, pp. 1-42. ISBN 9783642249679. https://resolver.caltech.edu/CaltechAUTHORS:20111031-095200294

2010

Cheng, Mu-Jeng and Nielsen, Robert J. and Ahlquist, Mårten et al. (2010) Carbon−Oxygen Bond Forming Mechanisms in Rhenium Oxo-Alkyl Complexes. Organometallics, 29 (9). pp. 2026-2033. ISSN 0276-7333. https://resolver.caltech.edu/CaltechAUTHORS:20100524-150452201

Bischof, Steven M. and Ess, Daniel H. and Meier, Steven K. et al. (2010) Benzene C−H Bond Activation in Carboxylic Acids Catalyzed by O-Donor Iridium(III) Complexes: An Experimental and Density Functional Study. Organometallics, 29 (4). pp. 742-756. ISSN 0276-7333. https://resolver.caltech.edu/CaltechAUTHORS:20100309-110109851

2009

Ahlquist, Mårten and Nielsen, Robert J. and Periana, Roy A. et al. (2009) Product Protection, the Key to Developing High Performance Methane Selective Oxidation Catalysts. Journal of the American Chemical Society, 131 (47). pp. 17110-17115. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20100107-112146606

Wang, Ying Min and Sessions, Alex L. and Nielsen, Robert J. et al. (2009) Equilibrium ^2H/^1H fractionations in organic molecules. II: Linear alkanes, alkenes, ketones, carboxylic acids, esters, alcohols and ethers. Geochimica et Cosmochimica Acta, 73 (23). pp. 7076-7086. ISSN 0016-7037. https://resolver.caltech.edu/CaltechAUTHORS:20100127-143515017

Wang, Ying and Sessions, Alex L. and Nielsen, Robert J. et al. (2009) Equilibrium ^2H/^1H fractionations in organic molecules: I. Experimental calibration of ab initio calculations. Geochimica et Cosmochimica Acta, 73 (23). pp. 7060-7075. ISSN 0016-7037. https://resolver.caltech.edu/CaltechAUTHORS:20100127-113130226

Ess, Daniel H. and Nielsen, Robert J. and Goddard, William A., III et al. (2009) Transition-State Charge Transfer Reveals Electrophilic, Ambiphilic, and Nucleophilic Carbon-Hydrogen Bond Activation. Journal of the American Chemical Society, 131 (33). pp. 11686-11668. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20090911-153601201

Keith, John A. and Nielsen, Robert J. and Oxgaard, Jonas et al. (2009) Comment on "Mechanism and Kinetics of the Wacker Process : a quantum mechanical approach". Organometallics, 28 (6). pp. 1618-1619. ISSN 0276-7333. https://resolver.caltech.edu/CaltechAUTHORS:20090410-130345536

Tenn, William J., III and Conley, Brian L. and Hovelmann, Claas H. et al. (2009) Oxy-functionalization of nucleophilic rhenium(I) metal carbon bonds catalyzed by selenium(IV). Journal of the American Chemical Society, 131 (7). pp. 2466-2468. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20090803-105400064

2008

Conley, Brian L. and Ganesh, Somesh K. and Gonzales, Jason M. et al. (2008) Facile oxy-functionalization of a nucleophilic metal alkyl with a cis-dioxo metal species via a (2+3) transition state. Angewandte Chemie International Edition, 47 (41). pp. 7849-7852. ISSN 1433-7851. https://resolver.caltech.edu/CaltechAUTHORS:CONac08

2007

Keith, John A. and Nielsen, Robert J. and Oxgaard, Jonas et al. (2007) Unraveling the Wacker Oxidation Mechanisms. Journal of the American Chemical Society, 129 (41). pp. 12342-12343. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20170408-140254029

Oxgaard, Jonas and Tenn, William J., III and Nielsen, Robert J. et al. (2007) Mechanistic Analysis of Iridium Heteroatom C−H Activation: Evidence for an Internal Electrophilic Substitution Mechanism. Organometallics, 26 (7). pp. 1565-1567. ISSN 0276-7333. https://resolver.caltech.edu/CaltechAUTHORS:20170725-110427930

2006

Tenn, William J., III and Young, Kenneth J. H. and Oxgaard, Jonas et al. (2006) Heterolytic CH Activation and Catalysis by an O-Donor Iridium−Hydroxo Complex. Organometallics, 25 (21). pp. 5173-5175. ISSN 0276-7333. https://resolver.caltech.edu/CaltechAUTHORS:20170725-105419764

Nielsen, Robert J. and Goddard, William A., III (2006) Mechanism of the Aerobic Oxidation of Alcohols by Palladium Complexes of N-Heterocyclic Carbenes. Journal of the American Chemical Society, 128 (30). pp. 9651-9660. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20170512-144735702

2005

Keith, Jason M. and Nielsen, Robert J. and Oxgaard, Jonas et al. (2005) Pd-Mediated Activation of Molecular Oxygen in a Nonpolar Medium. Journal of the American Chemical Society, 127 (38). pp. 13172-13179. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20170420-063814391

2004

Nielsen, Robert J. and Keith, Jason M. and Stoltz, Brian M. et al. (2004) A Computational Model Relating Structure and Reactivity in Enantioselective Oxidations of Secondary Alcohols by (−)-Sparteine−Pd^(II) Complexes. Journal of the American Chemical Society, 126 (25). pp. 7967-7974. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20170215-152829202

This list was generated on Mon Aug 3 14:39:07 2020 PDT.