Robert J. Nielsen, Ph.D. - Publications

Affiliations: 
2005 California Institute of Technology, Pasadena, CA 
Area:
Theoretical chemistry

55 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Gallo A, Farinha ASF, Dinis M, Emwas AH, Santana A, Nielsen RJ, Goddard WA, Mishra H. The chemical reactions in electrosprays of water do not always correspond to those at the pristine air-water interface. Chemical Science. 10: 2566-2577. PMID 30996971 DOI: 10.1039/c8sc05538f  0.64
2019 Lionetti D, Suseno S, Tsui EY, Lu L, Stich TA, Carsch KM, Nielsen RJ, Goddard WA, Britt RD, Agapie T. Effects of Lewis Acidic Metal Ions (M) on Oxygen-Atom Transfer Reactivity of Heterometallic MnMO Cubane and FeMO(OH) and MnMO(OH) Clusters. Inorganic Chemistry. PMID 30730725 DOI: 10.1021/acs.inorgchem.8b02701  0.64
2018 Chen J, Nielsen RJ, Goddard WA, McKeown BA, Dickie DA, Gunnoe TB. 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. PMID 30495938 DOI: 10.1021/jacs.8b07728  0.64
2018 Huang Y, Nielsen RJ, Goddard WA. The Reaction Mechanism for the Hydrogen Evolution Reaction on the Basal Plane Sulfur Vacancy Site of MoS2 Using Grand Canonical Potential Kinetics. Journal of the American Chemical Society. PMID 30406657 DOI: 10.1021/jacs.8b10016  0.64
2018 Qian J, An Q, Fortunelli A, Nielsen RJ, Goddard WA. Reaction mechanism and kinetics for ammonia synthesis on the Fe(111) Surface. Journal of the American Chemical Society. PMID 29701965 DOI: 10.1021/jacs.7b13409  0.64
2017 Lam YC, Nielsen RJ, Goddard WA, Dash AK. The mechanism for catalytic hydrosilylation by bis(imino)pyridine iron olefin complexes supported by broken symmetry density functional theory. Dalton Transactions (Cambridge, England : 2003). PMID 28901363 DOI: 10.1039/c7dt02300f  0.64
2016 Ping Y, Nielsen RJ, Goddard WA. The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO2 (110) Surface. Journal of the American Chemical Society. PMID 27936679 DOI: 10.1021/jacs.6b07557  0.64
2016 Zhou H, Yu F, Huang Y, Sun J, Zhu Z, Nielsen RJ, He R, Bao J, Goddard Iii WA, Chen S, Ren Z. Efficient hydrogen evolution by ternary molybdenum sulfoselenide particles on self-standing porous nickel diselenide foam. Nature Communications. 7: 12765. PMID 27633712 DOI: 10.1038/ncomms12765  0.64
2015 Huang Y, Nielsen RJ, Goddard WA, Soriaga MP. The Reaction Mechanism with Free Energy Barriers for Electrochemical Dihydrogen Evolution on MoS2. Journal of the American Chemical Society. 137: 6692-8. PMID 25941943 DOI: 10.1021/jacs.5b03329  0.64
2015 Fu R, O'Reilly ME, Nielsen RJ, Goddard WA, Gunnoe TB. Rhodium bis(quinolinyl)benzene complexes for methane activation and functionalization. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 1286-93. PMID 25418788 DOI: 10.1002/chem.201405460  0.64
2015 Webster-Gardiner MS, Fu R, Fortman GC, Nielsen RJ, Gunnoe TB, Goddard WA. Arene C-H activation using Rh(I) catalysts supported by bidentate nitrogen chelates Catalysis Science and Technology. 5: 96-100. DOI: 10.1039/c4cy00972j  0.64
2015 Huang Y, Nielsen RJ, Goddard WA, Soriaga MP. The Reaction Mechanism with Free Energy Barriers for Electrochemical Dihydrogen Evolution on MoS2 Journal of the American Chemical Society. 137: 6692-6698. DOI: 10.1021/jacs.5b03329  0.64
2015 Lam YC, Nielsen RJ, Gray HB, Goddard WA. A Mn Bipyrimidine Catalyst Predicted to Reduce CO2 at Lower Overpotential Acs Catalysis. 5: 2521-2528. DOI: 10.1021/cs501963v  0.64
2015 Zhou M, Johnson SI, Gao Y, Emge TJ, Nielsen RJ, Goddard WA, Goldman AS. Activation and Oxidation of Mesitylene C-H Bonds by (Phebox)Iridium(III) Complexes Organometallics. 34: 2879-2888. DOI: 10.1021/acs.organomet.5b00200  0.64
2014 Shaffer DW, Johnson SI, Rheingold AL, Ziller JW, Goddard WA, Nielsen RJ, Yang JY. Reactivity of a series of isostructural cobalt pincer complexes with CO2, CO, and H(+). Inorganic Chemistry. 53: 13031-41. PMID 25470690 DOI: 10.1021/ic5021725  0.64
2014 O'Reilly ME, Fu R, Nielsen RJ, Sabat M, Goddard WA, Gunnoe TB. Long-range C-H bond activation by Rh(III)-carboxylates. Journal of the American Chemical Society. 136: 14690-3. PMID 25303016 DOI: 10.1021/ja508367m  0.64
2014 Kanady JS, Lin PH, Carsch KM, Nielsen RJ, Takase MK, Goddard WA, Agapie T. Toward models for the full oxygen-evolving complex of photosystem II by ligand coordination to lower the symmetry of the Mn3CaO4 cubane: demonstration that electronic effects facilitate binding of a fifth metal. Journal of the American Chemical Society. 136: 14373-6. PMID 25241826 DOI: 10.1021/ja508160x  0.64
2014 Cheng MJ, Nielsen RJ, Goddard WA. A homolytic oxy-functionalization mechanism: intermolecular hydrocarbyl migration from M-R to vanadate oxo. Chemical Communications (Cambridge, England). 50: 10994-6. PMID 25096926 DOI: 10.1039/c4cc03067b  0.64
2014 Sberegaeva AV, Liu WG, Nielsen RJ, Goddard WA, Vedernikov AN. 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: 4761-8. PMID 24597998 DOI: 10.1021/ja501213w  0.64
2014 Liu WG, Sberegaeva AV, Nielsen RJ, Goddard WA, Vedernikov AN. Mechanism of O2 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: 2335-41. PMID 24450361 DOI: 10.1021/ja409036c  0.64
2014 Fu R, Nielsen RJ, Goddard WA, Fortman GC, Gunnoe TB. DFT virtual screening identifies rhodium-amidinate complexes as potential homogeneous catalysts for methane-to-methanol oxidation Acs Catalysis. 4: 4455-4465. DOI: 10.1021/cs5005322  0.64
2013 Kanady JS, Mendoza-Cortes JL, Tsui EY, Nielsen RJ, Goddard WA, Agapie T. Oxygen atom transfer and oxidative water incorporation in cuboidal Mn3MO(n) complexes based on synthetic, isotopic labeling, and computational studies. Journal of the American Chemical Society. 135: 1073-82. PMID 23241061 DOI: 10.1021/ja310022p  0.64
2013 Wang Y, Sessions AL, Nielsen RJ, Goddard WA. Equilibrium 2H/1H fractionation in organic molecules: III. Cyclic ketones and hydrocarbons Geochimica Et Cosmochimica Acta. 107: 82-95. DOI: 10.1016/j.gca.2013.01.001  0.64
2013 Mishra H, Nielsen RJ, Enami S, Hoffmann MR, Colussi AJ, Goddard WA. Quantum chemical insights into the dissociation of nitric acid on the surface of aqueous electrolytes International Journal of Quantum Chemistry. 113: 413-417. DOI: 10.1002/qua.24151  0.64
2012 Mishra H, Enami S, Nielsen RJ, Stewart LA, Hoffmann MR, Goddard WA, Colussi AJ. Brønsted basicity of the air-water interface. Proceedings of the National Academy of Sciences of the United States of America. 109: 18679-83. PMID 23112167 DOI: 10.1073/pnas.1209307109  0.64
2012 Keith JA, Behenna DC, Sherden N, Mohr JT, Ma S, Marinescu SC, Nielsen RJ, Oxgaard J, Stoltz BM, Goddard WA. 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: 19050-60. PMID 23102088 DOI: 10.1021/ja306860n  0.64
2012 Liu W, Huang X, Cheng MJ, Nielsen RJ, Goddard WA, Groves JT. Oxidative aliphatic C-H fluorination with fluoride ion catalyzed by a manganese porphyrin. Science (New York, N.Y.). 337: 1322-5. PMID 22984066 DOI: 10.1126/science.1222327  0.64
2012 Mishra H, Enami S, Nielsen RJ, Hoffmann MR, Goddard WA, Colussi AJ. Anions dramatically enhance proton transfer through aqueous interfaces. Proceedings of the National Academy of Sciences of the United States of America. 109: 10228-32. PMID 22689964 DOI: 10.1073/pnas.1200949109  0.64
2012 Cheng MJ, Bischof SM, Nielsen RJ, Goddard WA, Gunnoe TB, Periana RA. The para-substituent effect and pH-dependence of the organometallic Baeyer-Villiger oxidation of rhenium-carbon bonds. Dalton Transactions (Cambridge, England : 2003). 41: 3758-63. PMID 22327118 DOI: 10.1039/c2dt11984f  0.64
2012 Mishra H, Enami S, Nielsen RJ, Stewart LA, Hoffmann MR, Goddard WA, Colussi AJ. Brønsted basicity of the air-water interface Proceedings of the National Academy of Sciences of the United States of America. 109: 18679-18683. DOI: 10.1073/pnas.1209307109  0.64
2012 Mishra H, Enami S, Nielsen RJ, Hoffmann MR, Goddard WA, Colussi AJ. Anions dramatically enhance proton transfer through aqueous interfaces Proceedings of the National Academy of Sciences of the United States of America. 109: 10228-10232. DOI: 10.1073/pnas.1200949109  0.64
2011 Lokare KS, Nielsen RJ, Yousufuddin M, Goddard WA, Periana RA. Iridium complexes bearing a PNP ligand, favoring facile C(sp3)-H bond cleavage. Dalton Transactions (Cambridge, England : 2003). 40: 9094-7. PMID 21833386 DOI: 10.1039/c1dt10577a  0.64
2011 Cheng MJ, Nielsen RJ, Tahir-Kheli J, Goddard WA. The magnetic and electronic structure of vanadyl pyrophosphate from density functional theory. Physical Chemistry Chemical Physics : Pccp. 13: 9831-8. PMID 21503330 DOI: 10.1039/c0cp02777d  0.64
2011 Dong SS, Nielsen RJ, Palmer JH, Gray HB, Gross Z, Dasgupta S, Goddard WA. Electronic structures of Group 9 metallocorroles with axial ammines. Inorganic Chemistry. 50: 764-70. PMID 21214264 DOI: 10.1021/ic1005902  0.64
2011 Bischof SM, Cheng MJ, Nielsen RJ, Gunnoe TB, Goddard WA, Periana RA. Functionalization of rhenium aryl bonds by O-atom transfer Organometallics. 30: 2079-2082. DOI: 10.1021/om2002365  0.64
2011 Young KJH, Mironov OA, Nielsen RJ, Cheng MJ, Stewart T, Goddard WA, Periana RA. Synthesis and characterization of the κ 2-acac- O, O complex Os IV(acac) 2PhCl and study of CH activation with benzene Organometallics. 30: 5088-5094. DOI: 10.1021/om1010512  0.64
2011 Young KJH, Lokare KS, Leung CH, Cheng MJ, Nielsen RJ, Petasis NA, Goddard WA, Periana RA. 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: 17-23. DOI: 10.1016/j.molcata.2011.01.029  0.64
2011 Goddard WA, Liu L, Mueller JE, Pudar S, Nielsen RJ. Structures, mechanisms, and kinetics of ammoxidation and selective oxidation of propane over the M2 phase of MoVNbTeO catalysts Topics in Catalysis. 54: 659-668. DOI: 10.1007/s11244-011-9688-8  0.64
2010 Cheng MJ, Nielsen RJ, Ahlquist M, Goddard WA. Carbon-oxygen bond forming mechanisms in rhenium oxo-alkyl complexes Organometallics. 29: 2026-2033. DOI: 10.1021/om900881x  0.64
2010 Bischof SM, Ess DH, Meier SK, Oxgaard J, Nielsen RJ, Bhalla G, Goddard WA, Periana RA. Benzene C-H bond activation in carboxylic acids catalyzed by O-donor iridium(III) complexes: An experimental and density functional study Organometallics. 29: 742-756. DOI: 10.1021/om900036j  0.64
2009 Ahlquist M, Nielsen RJ, Periana RA, Goddard WA. Product protection, the key to developing high performance methane selective oxidation catalysts. Journal of the American Chemical Society. 131: 17110-5. PMID 19891471 DOI: 10.1021/ja903930e  0.64
2009 Ess DH, Nielsen RJ, Goddard WA, Periana RA. Transition-state charge transfer reveals electrophilic, ambiphilic, and nucleophilic carbon-hydrogen bond activation. Journal of the American Chemical Society. 131: 11686-8. PMID 19653684 DOI: 10.1021/ja902748c  0.64
2009 Tenn WJ, Conley BL, Hövelmann CH, Ahlquist M, Nielsen RJ, Ess DH, Oxgaard J, Bischof SM, Goddard WA, Periana RA. Oxy-functionalization of nucleophilic rhenium(I) metal carbon bonds catalyzed by selenium(IV). Journal of the American Chemical Society. 131: 2466-8. PMID 19161305 DOI: 10.1021/ja806814c  0.64
2009 Keith JA, Nielsen RJ, Oxgaard J, Goddard WA, Henry PM. Comment on "mechanism and kinetics of the wacker process: A quantum mechanical approach" Organometallics. 28: 1618-1619. DOI: 10.1021/om800013p  0.64
2009 Wang Y, Sessions AL, Nielsen RJ, Goddard WA. Equilibrium 2H/1H fractionations in organic molecules: I. Experimental calibration of ab initio calculations Geochimica Et Cosmochimica Acta. 73: 7060-7075. DOI: 10.1016/j.gca.2009.08.019  0.64
2009 Wang Y, Sessions AL, Nielsen RJ, Goddard WA. Equilibrium 2H/1H fractionations in organic molecules. II: Linear alkanes, alkenes, ketones, carboxylic acids, esters, alcohols and ethers Geochimica Et Cosmochimica Acta. 73: 7076-7086. DOI: 10.1016/j.gca.2009.08.018  0.64
2008 Conley BL, Ganesh SK, Gonzales JM, Ess DH, Nielsen RJ, Ziatdinov VR, Oxgaard J, Goddard WA, Periana RA. Facile oxy-functionalization of a nucleophilic metal alkyl with a cis-dioxo metal species via a (2+3) transition state. Angewandte Chemie (International Ed. in English). 47: 7849-52. PMID 18773396 DOI: 10.1002/anie.200802575  0.64
2007 Keith JA, Nielsen RJ, Oxgaard J, Goddard WA. Unraveling the Wacker oxidation mechanisms. Journal of the American Chemical Society. 129: 12342-3. PMID 17880213 DOI: 10.1021/ja072400t  0.64
2007 Su H, Nielsen RJ, Van Duin ACT, Goddard WA. Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/PhysRevB.75.134107  0.64
2007 Oxgaard J, Tenn WJ, Nielsen RJ, Periana RA, Goddard WA. Mechanistic analysis of iridium heteroatom C-H activation: Evidence for an internal electrophilic substitution mechanism Organometallics. 26: 1565-1567. DOI: 10.1021/om061189b  0.64
2006 Nielsen RJ, Goddard WA. Mechanism of the aerobic oxidation of alcohols by palladium complexes of N-heterocyclic carbenes. Journal of the American Chemical Society. 128: 9651-60. PMID 16866517 DOI: 10.1021/ja060915z  0.64
2006 Tenn WJ, Young KJH, Oxgaard J, Nielsen RJ, Goddard WA, Periana RA. Heterolytic CH activation and catalysis by an O-donor iridium-hydroxo complex Organometallics. 25: 5173-5175. DOI: 10.1021/om060657e  0.64
2005 Keith JM, Nielsen RJ, Oxgaard J, Goddard WA. Pd-mediated activation of molecular oxygen in a nonpolar medium. Journal of the American Chemical Society. 127: 13172-9. PMID 16173744 DOI: 10.1021/ja043094b  0.64
2004 Jones CJ, Taube D, Ziatdinov VR, Periana RA, Nielsen RJ, Oxgaard J, Goddard WA. Selective oxidation of methane to methanol catalyzed, with C-H activation, by homogeneous, cationic gold. Angewandte Chemie (International Ed. in English). 43: 4626-9. PMID 15316997 DOI: 10.1002/anie.200461055  0.64
2004 Nielsen RJ, Keith JM, Stoltz BM, Goddard WA. 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: 7967-74. PMID 15212546 DOI: 10.1021/ja031911m  0.64
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