Chemistry and Biochemistry


BYU Faculty Page      Dan H. Ess      Research      Publications      Members

122. Teynor, M. S.; Carlsen, R.; Ess, D. H.* “Relationship Between Energy Landscape Shape and Dynamics Trajectory Outcomes for Methane C-H Activation by Cationic Cp*(PMe3)Ir/Rh/Co(CH3)” Organometallics, 2020, ASAP.

121. Macaulay, C. P.; Samolia, M.; Ferguson, M. J.; Sydora, O. L.; Ess, D. H.*; Stradiotto, M.; Turculet, L. “Synthetic Investigations of Low-Coordinate (N-Phosphino-amidinate) Nickel Chemistry: Agostic Alkyl Complexes and Benzene Insertion into Ni-H” Dalton Trans. 2020, ASAP.

120. Cheng, Q-Q.; Zhou, Z.; Jiang, H.; Siitonen, J. H.; Ess, D. H.; Zhang, X.; Kürti, L.  “Organocatalytic nitrogen transfer to unactivated olefins via transient oxaziridines” Nat. Cat. 2020, ASAP.

119. Johnson, B. I.; Avval, T. G.; Wheeler, J. J.; Anderson, H. C.; Diwan, A.; Stowers, K. J.; Ess, D. H.; Linford, M. R. “Semiempirical Peak Fitting Guided by Ab Initio Calculations of X-ray Photoelectron Spectroscopy Narrow Scans of Chemisorbed, Fluorinated Silanes” Langmuir, 2020, 36, 1878-1886.

118. King, C. R.; Holdaway, A.; Durrant, G.; Wheeler, J.; Suaava, L.; Konnick, M. M.; Periana, R. A.; Ess, D. H.* “Supermetal: SbF5-Mediated Methane Oxidation Occurs by C-H Activation and Isobutane Oxidation Occurs by Hydride Transfer” Dalton Trans. 2019, 48, 17029-17036.

117. Aoki, Y.; Bauer, M.; Braun, T.; Cadge, J. Davies, D.; Durand, D.; Eisenstein, O.; Ess, D.; Fairlamb, I.; Fey, N.; Gallarati, S.; George, M.; Greaves, M.; Halse, M.; Hamilton, A.; Harvey, J.; Haynes, A.; Hintermair, U.; Hulme, A.; Ishii, Y.; Jakoobi, M.; Jensen, V. R.; Kennepohl, P.; Kuwata, S.; Lei, A.; Lloyd-Jones, G.; Love, J.; Lovelock, K.; Lynam, J.; Macgregor, S.; Marder, T.; Meijer, E. J.; Morgan, P.; Morris, R.; Mwansa, J.; Nelson, D.; Odom, A.; Perutz, R.; Reiher, M.; Renny, J.; Roithová, J.; Schafer, L.; Schilter, D.; Scott, S.; Slattery, J.; Walton, J.; Wilden, J.; Wong, C.-Y.; Yaman, T. “Physical methods for mechanistic understanding: general discussion” Faraday Discussions, 2019, 220, 144-178.

116. Bauer, M.; Cadge, J.; Davies, D.; Durand, D.; Eisenstein, O.; Ess, D.; Fey, N.; Gallarati, S.; George, M.; Hamilton, A.; Harvey, J.; Hintermair, U.; Hulme, A.; Ishii, Y.; Jensen, V. R.; Lloyd-Jones, G.; Love, J.; Lynam, J.; Macgregor, S.; Marder, T.; Meijer, E. J.; Morgan, P.; Morris, R.; Mwansa, J.; Odom, A.; Perutz, R.; Reiher, M.; Schafer, L.; Slattery, J.; Young, T. “Computational and theoretical approaches for mechanistic understanding: general discussion” Faraday Discussions, 2019, 220, 464-488.

115. Jain, V.; Wheeler, J. J. Ess, D. H.; Noack, S.; Vacogne, C. D.; Schlaad, H.; Bahr, S.; Dietrich, P.; Meyer, M.; Thißen A.; Linford, M. R. “Poly(γ-benzyl L-glutamate), by near-ambient pressure XPS” Surface Science Spectra 2019, 26, 024010.

114. Carlsen, R.; Jenkins, J. R.; Ess, D. H.* “Molecular Dynamics Analysis of the Cationic Cp*(PMe3)Ir(CH3) Methane C-H Activation Mechanism” Faraday Discussions, 2019, 220, 414-424.

113. Ess, D. H.*; Gagliardi, L.; Hammes-Schiffer, S. “Introduction: Computational Design of Catalysts from Molecules to Materials” Chem. Rev. 2019, 119, 6507-6508.

112. Gunsalus, N. J.; Park, S. H.; Hashiguchi, B. G.; Koppaka, A.; Smith, S. J.; Ess, D. H.*; Periana, R. A. “Selective N Functionalization of Methane and Ethane to Aminated Derivatives by Main-Group-Directed C-H Activation” Organometallics 2019, 38, 2319-2322.

111. Ahn, S.; Hong, M.; Sundararajan, M.; Ess, D. H.*; Baik, M-H. “Design and Optimization of Catalysts Based on Mechanistic Insights Derived from Quantum Chemical Reaction Modeling” Chem. Rev. 2019, 119, 6509-6560.

110. Kattamuri, P.; Bhakta, U.; Siriwongsup, S.; Kwon, D-H.; Alemany, L.; Yousufuddin, M.; Ess, D. H.; Kürti, L. “Synthesis of Structurally Diverse 3-, 4-, 5- and 6-Membered Heterocycles from Diisopropyl Iminomalonates and Soft C-Nucleophiles” J. Org. Chem. 2019, 84, 7066-7099.

109. Carlsen, R.; Jenkins, J. R.; Chuang, J.; Pugh, S. L.; Ess, D. H.* “Paddle Ball Dynamics During Rh-Methyl to Rh-Methane σ-Complex Reductive Elimination” Organometallics 2019, 38, 2280-2287. Cover of Issue 10:

108. Cloutier, J-P.; Rechignat, L.; Canac, Y.; Ess, D. H.*; Zargarian, D.C-O and C-N Functionalization of Cationic, NCN-Type Pincer Complexes of Trivalent Nickel: Mechanism, Selectivity, and Kinetic Isotope Effect” Inorg. Chem. 2019, 58, 3861-3874.


107. Zhang, Y.; Karunananda, M.; Williams, W.; Clark, K.; Mankad, N.; Ess, D. H.* “Dynamically Bifurcating Hydride Transfer Mechanism and Origin of Inverse Kinetic Isotope Effect for Heterodinuclear AgRu-Catalyzed Alkyne Semi-Hydrogenation” ACS Catal. 2019, 9, 2657-2663.


106. Koppaka, A.; Park, S. H.; Hashiguchi, B. G.; Gunsalus, N. J.; King, C. R.; Konnick, M. M.;Ess, D. H.*; Periana, R. A. “Selective C-H Functionalization of Methane and Ethaneby a Molecular Sb(V) Complex” Angew. Chem. Int. Ed. 2019, 58, 2241-2245.


105. Kwon, D-H.; Small, B.; Sydroa, O. L.; Bischof, S. M.; Ess, D. H.* “The Challenge of Using Practical DFT to Model Fe Pendant Donor Diimine Catalyzed Ethylene Oligomerization” J. Phys. Chem. B 2019, 123, 3727-3739.

104. Ess, D. H.*“Rapid Enantioselective Catalyst Optimization” Nature Catalysis 2019, 2, 8-9.


103. Cardon, J. M.; Coombs, J. C.; Ess, D. H. Castle, S. L. “Insights into base-free OsO4-catalyzed aminohydroxylations employing chiral ligands” Tetrahedron 2019, 75, 945-948.


102. Behnke, N.; Kielawa, R.; Kwon, D-H.; Ess, D. H.; Kürti, L. “Direct Primary Amination of Alkylmetals with NH-Oxaziridine” Org. Lett. 2018, 20, 8064-8068.


101. Coombs, J.; Perry, D.; Kwon, D-H.; Thomas,C. M.;Ess, D. H.* “Why Two Metals Are Better Than One for Cobalt Phosphinoamide Catalyzed Kumada Coupling” Organometallics 2018, 37, 4195-4203.


100. Macaulay, C. M.; Gustafson, S. J.; Fuller, J. T., III; Kwon, D-H.; Ogawa, T.; Ferguson, M. J.; McDonald, R.; Lumsden, M. D.; Bischof, S. M.; Sydora, O. L.; Ess, D. H.*; Stradiotto, M.; Turculet L. “Alkene Isomerization-Hydroboration Catalyzed by First-Row Transition Metal (Mn, Fe, Co, and Ni) N-Phosphinoamidinate Complexes: Origin of Reactivity and Selectivity” ACS Catal. 2018, 8, 9907-9925.

99.  Lovato, K.; Guo, L.; Xu, Q-L.; Liu, F.; Yousufuddin, M.; Ess, D. H.; Kürti, L.; Gao, H. “Transition Metal-Free Direct Dehydrogenative Arylation of Activated C(sp3)-H Bonds: Synthetic Ambit and DFT Reactivity Predictions” Chem. Sci. 2018,Accepted DOI: 10.1039/C8SC02758G.

98.  Carlsen, R.; Wohlgemuth, N.; Carlson, L.; Ess, D. H.* “Dynamical Mechanism May Avoid High-Oxidation State Ir(V)-H Intermediate and Coordination Complex in Alkane and Arene C-H Activation by Cationic Ir(III) Phosphine” J. Am. Chem. Soc. 2018, 140, 11039-11045.

97. King, C. R.; Rollins, N.; Holdaway, A.; Konnick, M. M.; Periana, R. A.; Ess, D. H.* “Electrophilic Impact of High-Oxidation State Main-Group Metal and Ligands on Methane C-H Activation and Functionalization Reactions” Organometallics2018, 37, 3045-3054.

96.  Gustafson, S. J.; Konnick, M. M.; Periana, R. A.; Ess, D. H.* “Mechanisms and Reactivity of Tl(III) Main-Group Metal-Alkyl Functionalization in Water” Organometallics, 2018, 37, 2723-2731.

95. Doo-Hyun Kwon, Jack T. Fuller, Uriah J. Kilgore, Orson L. Sydora, Steven M. Bischof, and Daniel H. Ess. "Computational Transition-State Design Provides Experimentally Verified Cr(P,N) Catalysts for Control of Ethylene Trimerization and Tetramerization." ACS Catal. 8, 2, 1138-1142.

94. Diana I. Saavedra, Benjamin D. Rencher, Doo-Hyun Kwon, Stacey J. Smith, Daniel H. Ess, and Merritt B. Andrus "Synthesis and Computational Studies Demonstrate the Utility of an Intramolecular Styryl Diels–Alder Reaction and Di-t-butylhydroxytoluene Assisted [1,3]-Shift to Construct Anticancer dl-Deoxypodophyllotoxin" J. Org. Chem. 83, 4, 2018-2026.

93. Kattamuri, P. V.; Yin, J.; Siriwongsup, S.; Kwon, D-H.; Ess, D. H.; Li, Q.; Li, G.; Yousufuddin, M.; Richardson, P. F.; Sutton, S. C.; Kürti, L. “Practical Singly and Doubly electrophilic Aminating Agents: A New, More Sustainable Platform for Carbon-Nitrogen Bond Formation” J. Am. Chem. Soc. 2017139, 11184-11196.


92. Kwon, D-H.; Proctor, M.; Mendoza, S.; Uyeda, C.; Ess, D. H.* “Catalytic Dinuclear Nickel Spin Crossover Mechanism and Selectivity for Alkyne Cyclotrimerization” ACS Catal. 2017, 7, 4796-4804.


91. Gao, H.; Zhou, Z.; Kwon, D-H.; Coombs, J.; Jones, S.; Behnke, N. E.; Ess, D. H.*; Kürti, L. “Rapid heteroatom transfer to arylmetals utilizing multifunctional reagent scaffolds” Nature Chemistry 20179, 681-688.


90. Kelly, C. M.; Fuller, J. T., III; Macaulay, C. M.; McDonald, R.; Ferguson, M. J.; Bischof, S. M.; Sydora, O. L.; Ess, D. H.*; Stradiotto, M.; Turculet, L. “Dehydrogenative B-H/C(sp3)-H Benzylic Borylation within the Coordination Sphere of Platinum(II)” Angew. Chem. Int. Ed. 201756, 6312-6316.


89. King, C. R.; Gustafson, S. J.; Black, B. R.; Butler, S. K.; Konnick, M. K.; Periana, R. A.; Hashiguchi, B. M.; Ess, D. H.* “Arene C-H Functionalization by p-Block Metal Tl(III) Occurs at the Borderline of C-H Activation and Electron Transfer” Organometallics2016, DOI:10.1021/acs.organomet.6b00475.


88. Paudyal, M. P.; Adebesin, A. M.; Burt, S. R.; Ess, D. H.; Ma, Z.; Kurti, L.; Falck, J. R. “Dirhodium Catalyzed C-H Arene Amination using Hydroxylamines” Science 2016353, 1144-1147.


87. Fuller, J. T., III; Butler, S.; Devarajan, D.; Jacobs, A.; Hashiguchi, B. G.; Konnick, M. M.; Goddard, W. A., III; Gonzales, J.; Periana, R. A.; Ess, D. H.* “Catalytic Mechanism and Efficiency of Methane Oxidation by Hg(II) in Sulfuric Acid and Comparison to Radical Initiated Conditions” ACS Catal.20166, 4312-4322.


86. King, C. R.; Gustafson, S. J.; Ess, D. H.* "The Electronics of CH Activation by Energy Decomposition Analysis: From Transition Metals to Main-Group Metals." Struct Bond  Vol. 167, 2015, 163-178.

85. Carlsen, R.; Ess, D. H.* "Allylic amination reactivity of Ni, Pd, and Pt Heterobimetallic and Monometallic Complexes." Dalton Trans. 2016, 45, 45, 9835-9840.

84. Xu, Q-L.; Keene, C.; Yousufuddin, M.; Ess, D. H.*; Kürti, L. "Practical Organocatalytic Synthesis of Functional Non-C2-Symmetrical Astropisomeric Biaryls." Angew. Chem. Int. Ed. 2016, 128, 576-581.

83. Sheng, M.; Jiang, N.; Gustafson, S.; You, B.; Ess, D. H.*; Sun, Y. "A nickel complex with a biscarbene pincer-type ligand shows high electrocatalytic reduction of CO2 over H2O." Dalton Trans. 2015, 44, 16247-16250.

82. Kelly, C. M.; Kwon, D-H.; Ferguson, M. J.; Bischof, S. M.; Sydora, O. L.; Ess, D. H.*; Stradiotto, M. Turculet, L. "Synthesis and Reactivity of a Neutral, Three-Coordinate Platinum(II) Complex Featuring Terminal Amido Ligation." Angew. Chem. Int. Ed. 2015, 127, 14498-14502.

81. Gustafons, S. J.; Fuller, J. T. III; Devajaran, D.; Snyder, J.; Periana, R. A.; Hasiguchi, B. G.; Konnick, M. M.; Ess, D. H.* "Contrasting Mechanisms and Reactivity of T1(III), Hg(II), and Co(III) for Alkane C-H Functionalization." Organometallics 2015, 34, 5485-5495.

80. Fuller, J. T.; Harrison, D. J.; Leclerc, M. C.; Baker, R. T.; Ess, D. H.*; Hughes, R. P. "A New Stepwise Mechanism for Formation of a Metallacyclobutane via a Singlet Diradical Intermediate." Organometallics 2015, 34, 5210-5213. 

79. Walker, W. K.; Kay, B. M.; Michaelis, S. A.; Anderson, D. L.; Smith, S. J.; Ess, D. H.*; Michaelis, D. J. “Origin of Fast Catalysis in Allylic Amination Reactions Catalyzed by Pd-Ti Heterobimetallic Complexes” J. Am. Chem. Soc. 2015, 137, 7371-7378.

78. Brosnahan, A. M.; Talbot, A.; McKeown, B. A.; Kalman, S. E.; Gunnoe, T. B.; Ess, D.H.*; Sabat, M. “Phosphine and N-heterocyclic carbine ligands on Pt(II) shift selectivity from ethylene hydrophenylation toward benzene vinylation” J. Organomet. Chem. 2015, Online.

77. Zhang, Y.; Roberts, S. P.; Bergman, R. G.; Ess, D.H.* “Mechanism and Catalytic Impact of Ir-Ta Heterobimetallic and Ir-P Transition Metal/Main Group Interactions on Alkene Hydrogenation” ACS Catal. 2015, 5, 1840-1849.

76. Devarajan, D.; Gustafson, S. J.; Bickelhaupt, F. M.; Ess, D.H.* “Is There a Need to Discuss Atomic Orbital Overlap When Teaching Hydrogen-Halide Bond Strength and Acidity Trends in Organic Chemistry?” J. Chem. Ed. 2015, 92, 286-290.

75. Talbot, A.; Devarajan, D.; Gustafson, S. J.; Fernández, I.; Bickelhaupt, F. M.; Ess, D. H.* “Activation-Strain Analysis Reveals Unexpected Origin of Fast Reactivity in Heteroaromatic Azadiene Inverse-Electron-Demand Diels-Alder Cycloadditions” J. Org. Chem. 2015, 80, 548-558.

74. Anderson, P.; Petit, A.; Ho, J.; Mitoraj, M. P.; Coote, M. L.; Danovich, D.; Shaik, S.; Braïda, B.; Ess, D. H.* “Protonated Alcohols Are Examples of Complete Charge-Shift Bonds” J. Org. Chem. 201479, 9998-10001. 

73. Konnick, M. M.; Hashiguchi, B. G.; Devarajan, D.; Boaz, N.; Gunnoe, T. B.; Groves, J. T.; Gunsalus, N.; Ess, D. H.*; Periana, R. A. "Selective CH Oxy-Functionalization of Methane, Ethane, and Propane by a Perfluoroarene Iodine(III) Complex" Angew. Chem. Int. Ed. 201453, 10490-10494. 

72. Ma, Z.; Jiang, J.; Luo, S.; Cardon, J. M.; Kay, B. M.; Ess, D. H.*; Castle, S. L. A “Selective Access to E- and Z-DIle-Containing Peptides via a Stereospecific E2 Dehydration and an O→N Acyl Transfer” Org. Lett. 2014, 16, 4044-4047.

71. Konnick, M. M.; Bischof, S. M.; Yousufuddin, M.; Hashiguchi, B. G.; Ess, D. H.*; Periana, R. 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.

70. Parent, A. A.; Ess, D. H.*; Katzenellenbogen, J. A. “π-π Interaction Energies as Determinants of the Photodimerization of Mono-, Di-, and Triazastilbenes” J. Org. Chem. 2014, 79, 5448-5462.

69. Burgess, S. A.; Devarajan, D.; Bolaño, T.; Ess, D. H.; Gunnoe, T. B.; Sabat, M.; Meyers, W. H. “1,2-Addition of Dihydrogen across Rhodium(III)-OMe Bonds” Inorg. Chem. 2014, 53, 5328-5340.

68. McCarthy, S. M.; Lin, Y-C.; Devarajan, D.; Chang, J. W.; Yennawar, H.; Rioux, R. M.; Ess, D. H.*; Radosevich, A. T. “Intermolecular N-H Oxidative Addition of Ammonia, Alkylamines, and Arylamines to a Planar σ3-Phosphorus Compound via an Entropy-Controlled Electrophilic Mechanism” J. Am. Chem. Soc. 2014136, 4640-4650. 

67. Hashiguchi, B. G.; Konnick, M. M.; Bischof, S. M.; Gustafson, S. J.; Devarajan, D.; Gunsalus, N.; Ess, D. H.*; Periana, R. A “Main-Group Compounds Selectively Oxidize Mixtures of Methane, Ethane, and Propane to Alcohol Esters” Science 2014, March 14. 

66. Burford, R. J.; Piers, W. E.; Parvez, M.; Ess, D. H.* “Monomeric Iridium Hydroxo Complexes and their Interconversion with Irdium Oxo Bridged Dinuclear Complexes” J. Am. Chem. Soc. 2014, 136, 3256-3263.

65. Gao, H.; Xu, Q-L.; Yousufuddin, M.; Ess, D. H.*; Kürti, L. “Rapid Synthesis of Fused N-Heterocycles by Transition-Metal-Free Electrophilic Amination of Arene C-H Bonds” Angew. Chem. Int. Ed. 2014, 53, 2701-2705.

64. Jat, J. L.; Paudyal, M. P.; Gao, H.; Xu, Q-L.; Yousufuddin, M.; Devarajan, D.; Ess, D. H.*; Kürti, L.; Falck, J. R. “Direct Stereospecific Synthesis of Unprotected N-H and N-Me Aziridines from Olefins” Science 2014343, 61-65.

63. Konnick, M. M.; Bischof, S. M.; Ess, D. H.; Periana, R. A.; Hashiguchi, B. G. “Base accelerated generation of N2 and NH3 from an osmium nitride” J. Mol. Cat. A 2014, 382, 1-7.

62. Kister, J.; Ess, D. H.*; Roush, W. R. “Enantio- and Diastereoselective Synthesis of syn-β-Hydroxy-α-vinyl Carboxylic Esters via Reductive Aldol Reactions of Ethyl Allenecarboxylate with 10-TMS-9-Borabicyclo[3.3.2]decane and DFT Analysis of the Hydroboration Pathway” Org. Lett. 2013, 15, 5436-5439.

61. Xu, Q-L.; Gao, H.; Yousufuddin, M.; Ess, D. H.*; Kürti, L. “Aerobic, Transition-Metal-Free, Direct, and Regiospecific Mono-α-arylation of Ketones: Synthesis and Mechanism by DFT Calculations” J. Am. Chem. Soc. 2013, 135, 14048-14051.

60. Ghebreghiorgis, T.; Kirk, B. H.; Aponick, A.; Ess, D. H.* “Multiple Mechanisms in Pd(II)-catalyzed SN2' Reactions of Allylic Alcohols” J. Org. Chem.201378, 7664-7673. 

59. Devarajan, D.; Doubleday, C. E.; Ess, D. H.* “Theory of Divalent Main Group H2 Activation: Electronics and Quasiclassical Trajectories” Inorg. Chem. 201352, 8820-8833. 

58. Pardue, D. B.; Gustafson, S. J.; Ess, D. H.*; Cundari, T. R. “Computational Study of Carbon-Hydrogen Bond Activation by Alkali Metal Superbases” Computational and Theoretical Chemistry 2013, 1019, 85-93.

57. Hintermair, U.; Sheehan, S. W.; Parent, A. R.; Ess, D. H.*; Richens, D. T.; Vaccaro, P. H.; Brudvig, G. W.; Crabtree, R. H. “Precursor Transformation during Molecular Oxidation Catalysis with Organometallic Iridium Complexes” J. Am. Chem. Soc. 2013135, 10837-10851. 

56. Reichl, K. D.; Ess, D.H.*; Radosevich, A. T. “Catalyzing Pyramidal Inversion: Configurational Lability of P-Stereogenic Phosphines via Single Electron Oxidation” J. Am. Chem. Soc. 2013, 135, 9354-9357.

55 Li, G.; Gao, H.; Keene, C.; Devonas, M.; Ess, D.H.*; Kürti, L. “Organocatalytic Aryl-Aryl Bond-Formation: An Atroposelective [3,3]-Rearrangement Approach to BINAM Derivatives” J. Am. Chem. Soc. 2013, 135, 7414-7417.

54. Gao, H.; Ess, D.H.*; Yousufuddin, M.; Kürti, L. “Transition-Metal-Free Direct Arylation: Synthesis of Halogenated 2-Amino-2’-hydroxy-1,1’-biaryls and Mechanism by DFT Calculations” J. Am. Chem. Soc. 2013, 135, 7086-7089.

53. Kalman, S. E.; Petit, A.; Gunnoe, T. B.; Ess, D. H.*; Cundari, T. R.; Sabat, M. “Facile and Regioselective C–H Bond Activation of Aromatic Substrates by an Fe(II) Complex Involving a Spin-Forbidden Pathway” Organometallics201332, 1797-1806. 

52. Cook, T. C.; Andrus, M. B.; Ess, D. H.* “Quantum Mechanical Transition-State Analysis Reveals the Precise Origin of Stereoselectivity in Chiral Quaternary Cinchonidinium Phase-Transfer Catalyzed Enolate Allylation” Org. Lett. 201214, 5836-5839. 

51. Zhu, C.; Li, G.; Ess, D. H.*; Falck, J. R.; Kürti, L. “Elusive Metal-Free Primary Amination of Arylboronic Acids: Synthetic Studies and Mechanism by Density Functional Theory” J. Am. Chem. Soc. 2012, 134, 18253-18256.

50. Ghebreghiorgis, T.; Biannic, B.; Kirk, B.; Ess, D. H.*; Aponick, A. “The Importance of Hydrogen Bonding on Stereoselectivity and Catalyst Turnover in the Au-Catalyzed Cyclization of Monoallylic diols” J. Am. Chem. Soc. 2012134, 16307-16318. 

49. Peng, D.; Hu, X.; Devarajan, D.; Ess, D. H.*; Johnson, E. R.; Yang, W. “Variational Fractional-Spin Density-Functional Theory for Diradicals” J. Chem. Phys. 2012137, 114112-114119. 

48. Vabre, B.; Lambert, M. L.; Petit, A.; Ess, D. H.*; Zargarian, D. “Nickellation of PCP- and POCOP-Type Pincer Ligands: Kinetics and Mechanism” Organometallics 2012, 31, 6041-6053.

47. Petit, A.; Flygare, J.; Miller, A. T.; Winkel, G.; Ess, D. H.* “Transition-State Metal Aryl bond Stability Determines Regioselectivity in Palladium Acetate Mediated C-H Bond Activation of Heteroarenes” Org. Lett. 2012, 14, 3680-3683.

46. Devarajan, D.; Gunnoe, T. B.; Ess, D. H.* “Theory of Late-Transition-Metal Alkyl and Heteroatom Bonding: Analysis of Pt, Ru, Ir, and Rh Complexes” Inorg. Chem. 201251, 6710-6718. 

45. Devarajan, D.; Ess, D. H.* “Metal-Mediated Dihydrogen Activation. What Determines the Transition-State Geometry?” Inorg. Chem. 201251, 6367-6375. 

44. Ess, D. H.*; Cook, T. C. “Unrestricted Prescriptions for Open-Shell Singlet Diradicals: Using Economical Ab Initio and Density Functional Theory to Calculate Singlet-Triplet Gaps and Bond Dissociation Curves” J. Phys. Chem. A 2012116, 4922-4929.

43. Ess, D. H.* “Transition-Structure Catalog for Organic Reactions” J. Chem. Educ. 2012, 89, 817-818.

42. Jensen, D. S.; Gupta, V.; Olsen, R. E.; Miller, A. T.; Davis, R. C.; Ess, D. H.*; Zhu, Z.; Vail, M. A.; Dadson, A. E.; Linford, M. R. “Functionalization/passivation of porous graphitic carbon with di-tert-amylperoxide” J. Chromatogr. A 2011, 1218, 8362.

41. Ellis, C. S.; Ess, D. H.* “Computational Study on the Mechanism and Selectivity of C-H Bond Activation and Dehydrogenative Functionalization in the Synthesis of Rhazinilam” J. Org. Chem. 2011, 76, 7180-7185.

40. Liu, S.; Ess, D. H.*; Schauer, C. “Density Functional Reactivity Theory Characterizes Charge Separation Propensity in Proton-Coupled Electron Transfer Reactions” J. Phys. Chem. A 2011, 115, 4738-4742.

39. Stewart, P. S.; Rodriguez, L.; Ess, D. H.* “Electron correlation and the stability of substituted alkenes” J. Phys. Org. Chem. 2011, 24, 1222-1228.

38. Stewart, P. S.; Chen, M.; Roush, W. R.; Ess, D. H.* “Thermodynamic Control of 1,3-Boratropic Shifts of α- and γ-Stannyl-Substituted Allylboranes: Hyperconjugation Outweighs Steric Effects” Org. Lett. 2011, 13, 1478-1481.

37. Kirk, B. H.; Ess, D. H.* “Quantum Mechanical Inspection of the Diels-Alder Approach to Biaryls Mechanism” Tetrahedron Lett. 2011, 52, 1245-1249.

36. Johnson, A. G.; Loertscher, B. M.; Moeck, A. R.; Matthews, S. S.; Ess, D. H.*, Castle, S. L. “Experimental and theoretical investigation of the scope of enantioselective ketone allylations employing Nakamura’s allylzinc-bisoxazoline reagent” Bioorg. Med. Chem. Lett. 2011, 21, 2706-2710.

35. Ess, D. H.*, Johnson, E. R.; Hu, X.; Yang, W.  “Singlet-Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory (FS-DFT)" J. Phys. Chem. A 2011, 115, 76-83.

34. Ess, D. H.*, Gunnoe, T. B.; Cundari, T. R.; Goddard, W. A. III, Periana, R. A. “Ligand Lone-Pair Influence on Hydrocarbon C-H Activation: A Computational Perspective” Organometallics 2010, 29, 6801-6815.

33. Ess, D. H.*, Liu, S.; De Proft, F. “Density-Functional Steric Analysis of Linear and Branched Alkanes” J. Phys. Chem. A 2010, 114, 12952-12957.

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