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2022

152. Kong, F.; Chen, S.; Chen, J.; Liu, C.; Zhu, W.; Dickie, D. A.; Ess, D. H.* Zhang, S.; Gunnoe, T. B. Cu(II) Carboxylate Arene C–H Functionalization: Tuning for Non-Radical Pathways. Science Advances, 2022, DOI: 10.1126/sciadv.add1594

151. Melville, J.; Hargis, C.; Davenport, M. T.; Hamilton, R. S.; Ess, D. H.* Machine Learning Analysis of Dynamic-Dependent Bond Formation in Trajectories with Consecutive Transition States. J. Phys. Org. Chem. 2022. Early view. https://doi.org/10.1002/poc.4405

150. Kattamuri, P. V.; Zhao, J.; Das, T. K.; Siitonen, J. H.; Morgan, N.; Ess, D. H.* Kürti, L. Aza-Quasi-Favorskii Reactdion: Construction of Highly Substituted Aziridines through a Concerted Multibond Rearrangement Process. J. Am. Chem. Soc. 2022, 144, 10943-10949. https://doi.org/10.1021/jacs.2c03805

149. Maley, S. M.; Lief, G. R.; Buck, R. M.; Sydora, O. L.; Yang, Q.; Bischof, S. M.; Ess, D. H.* Density functional theory and CCSD(T) Evaluation of Ionization Potentials, Redox Potentials, and Bond Energies Related to Zirconocene Polymerization Catalysts. J. Comput. Chem. 2022, Early View. https://doi.org/10.1002/jcc.26890

148. Maley, S. M.; Steagall, R.; Lief, G. R.; Buck, R. M.; Yang, Q.; Sydora, O. L.; Bischof, S. M.; Ess, D. H.* Computational Evaluation and Design of Polyethylene Zirconocene Catalysts with Noncovalent Dispersion Interactions. Organometallics, 2022, 41, 581-593. https://pubs.acs.org/doi/full/10.1021/acs.organomet.1c00670

147. Clapson, M. L.; Kirkland, J. K.; Piers, W. E.; Ess, D. H.*; Gelfand, B.; Lin, J.-B. Carbene Character in a Series of Neutral PC carbene P Cobalt(I) Complexes: Radical Carbenes Versus Nucleophilic Carbenes Organometallics, 2022, 41, 235-245. https://pubs.acs.org/doi/10.1021/acs.organomet.1c00585

146. Morgan, N.  ; Maley, S. M.; Kwon, D-H.; Webster-Gardiner, M. S.; Small, B. L.; Sydora, O. L.; Bischof, S. M. Ess, D. H.* Computational Assessment and Understanding of C 6 Product Selectivity for Chromium Phosphinoamidine Catalyzed Ethylene Trimerization. J. Organometallic Chem. 2022, 961, 122251. https://www.sciencedirect.com/science/article/pii/S0022328X21005726

145. Chen, S.; Nielson, T.; Zalit, E.; Skjelstad, B. B.; Borough, B.; Hirschi, W. J.; Yu, S.; Balcells, D. Ess, D. H.* Automated Construction and Optimization Combined with Machine Learning to Generate Pt(II) Methane C–H Activation Transition States. Topics in Catalysis 2022, 65, 312-324. https://doi.org/10.1007/s11244-021-01506-0

2021

144. Ess, D. H.* Quasiclassical Direct Dynamics Trajectory Simulations of Organometallic Reactions. Acc. Chem. Res. 2021, 54, 4410-4422. https://doi.org/10.1021/acs.accounts.1c00575

143. Steiman, T. J.; Kalab, A. E.; Coombs, J. C.; Kirkland, J. K.; Torres, H.; Ess, D. H.; Uyeda, C. Dinickel-Catalyzed VinylideneAlkene Cyclization Reactions. ACS Catal., 2021, 11, 14408-14416. https://doi.org/10.1021/acscatal.1c03350

142. Chen, S-S.; Koppaka, Anjaneyulu, Periana, R. A.; Ess, D. H.* Theory and Experiment Demonstrate that Sb(V)-Promoted Methane C-H Activation and Functionalization Outcompetes Superacid Protonolysis in Sulfuric Acid. J. Am. Chem. Soc. 2021, 143, 18242-18250. https://doi.org/10.1021/jacs.1c08170

141. Teynor, M. S.; Scott, W.; Ess, D. H.* Catalysis with a Skip: Dynamically Coupled Addition, Proton Transfer, and Elimination during Au- and Pd-Catalyzed Diol Cyclizations. ACS Catal. 2021, 11, 10179-10189. https://doi.org/10.1021/acscatal.1c02408

140. Ence, C. C.; Martinez, E. E.; Himes, S. R.; Nazari, S. H.; Moreno, M. R.; Matu, M. F.; Larsen, S. G.; Gassaway, K. J.; Valdivia-Berroeta, G. A.; Smith, S. J.; Ess, D. H.*; Michaelis, D.J. Experiment and Theory of Bimetallic Pd Catalyzed -Arylation and Annulation for Naphthalene Synthesis. ACS Catal. 2021, 11, 10394-10404. https://pubs.acs.org/doi/full/10.1021/acscatal.1c02731

139. Davis, J. T.; Martinez, E. E.; Clark, K. J.; Kwon, D-H.; Talley, M. R.; Michaelis, D. J.; Ess, D. H.*; Asplund, M. C. “Time-Resolved Ultraviolet–Infrared Experiments Suggest Fe–Cu Dinuclear Arene Borylation Catalyst Can Be Photoactivated” Organometallics 2021, 40, 1859-1865.

138. Yang, B.; Wheeler, J. I.; Sorensen, B.; Steagall, R.; Nielson, T.; Yao, J.; Mendez-Arroyo, J.; Ess, D. H.* “Computational Determination of Coordination Structure Impact on Adsorption and Acidity of Pristine and Sulfated MOF-808” Mater. Adv. 2021, 2, 4246-4254.

137. Yang, B.; Schouten, A.; Ess, D. H.* “Direct Dynamics Trajectories Reveal Nonstatistical Coordination Intermediates and Demonstrate that σ and π‑Coordination Are Not Required for Rhenium(I)-Mediated Ethylene C−H Activation” J. Am. Chem. Soc. 2021, 8367-8374.

136. Maley, S. M.; Melville, J.; Yu, S.; Teynor, M. S.; Carlsen, R.; Hargis, C.; Hamilton, R. S.; Grant, B. O.; Ess, D. H.* “Machine Learning Classification of Disrotatory IRC and Conrotatory Non-IRC Trajectory Motion for Cyclopropyl Radical Ring Opening” Phys. Chem. Chem. Phys. 2021, 23, 12309-12320.

135. Carlsen, R.; Maley, S. M.; Ess, D. H.* “Timing and Structures of σ‑Bond Metathesis C−H Activation Reactions from Quasiclassical Direct Dynamics Simulations” Organometallics, 2021, 40, 1454–1465.

134. McGuire, K. L.; Smit, P.; Ess, D. H.; Hill, J. T.; Harrison, R. G.; Busath, D. D. “Mechanism and Kinetics of Copper Complexes Binding to the Influenza A M2 S31N and S31N/G34E Channels” Biophysical Journal 2021, 120, 168-177.

2020

133. Patel, D. I.; Shah, D.; Roychowdhury, T.; Wheeler, J. I. Ess, D. H.; Hilfiker, J. N.; Linford, M. R. “Diphenylsiloxane-Dimethylsiloxane Copolymer: Optical Function from 191 - 1688 nm (0.735 - 6.491 eV) by Spectroscopic Ellipsometry” Surface Science Spectra 2020, 27, 026001.

132. Smith, J. A.; Schouten, A.; Wilde, J. H.; Westendorff, K. S.; Dickie, D. A.; Ess, D. H.*; Harmen, W. D. “Experiments and Direct Dynamics Simulations Reveal a Network of Reaction Pathways for Tungsten η2-Arene - Aryl Hydride Equilibria” J. Am. Chem. Soc. 2020, 142, 16437-16454.

131. Major, G. H.; Chapman, S. C.; Chapman, J. T.; Wheeler, J. I.; Chatterjee, S.; Cushman, C. V.; Ess, D. H.; Linford, M. R. “Spectroscopic Ellipsometry of SU-8 Photoresist from 190 – 1680 nm (0.740 – 6.50 eV)” Surface and Interface Analysis, 2021, 53, 5-31.

130. Smith, J. D.; Durrant, G.; Ess, D. H.; Gelfand, B. S.; Piers, W. E. “H/D Exchange Under Mild Conditions in Arenes and Unactivated Alkanes with C6D6 and D2O Using Rigid, Electron-rich Iridium PCP Pincer Complexes” Chem. Sci. 2020, 11, 10705-10717. https://doi.org/10.1039/D0SC02694H

129. Maley, S. M.; Kwon, D-H.; Rollins, N.; Stanley, J. C.; Sydora, O. L.; Bischof, S. M.; Ess, D. H.* “Quantum-Mechanical Transition-State Model Combined with Machine Learning Provides Catalyst Design Features for Selective Cr Olefin Oligomerization” Chem. Sci. 2020, 9665-9674. https://doi.org/10.1039/D0SC03552A

128. Smith, J. D.; Durrant, G.; Ess, D. H.; Gelfand, B. S.; Piers, W. E. “H/D Exchange Under Mild Conditions in Arenes and Unactivated Alkanes with C6D6 and D2O Using Rigid, Electron-rich Iridium PCP Pincer Complexes” Chem. Sci. 2020, Advance Article

127. Martinez, E. A.; Jensen, C. A.; Larson, A. J. S.; Kenney, K. C.; Clark, K. J.; Nazari, S. H.; Valdivia-Berroeta, G. A.; Smith, S. J.; Ess, D. H.; Michaelis, D. J. “Monosubstituted, Anionic Imidazolyl Ligands from N–H NHC precursors and Their Activity in Pd-Catalyzed Cross-Coupling Reactions” Adv. Synth. Catal. 2020, 362, 2876-2881.

126. Rollins, N.; Pugh, S. L.; Maley, S. M.; Grant, B. O.; Hamilton, S. R.; Teynor, M. S.; Carlsen, R.; Jenkins, J. R., Ess, D. H.* “Machine Learning Analysis of Direct Dynamics Trajectory Outcomes for Thermal Deazetization of 2,3-Diazabicyclo[2.2.1]hept-2-ene” J. Phys. Chem. A 2020124, 4813-4826. 

125. Wheeler, J.; Carlsen, R.; Ess, D. H.* "Mechanistic Molecular Motion of Transition-Metal Mediated b-Hydrogen Transfer: Quasiclassical Trajectories Reveal Dynamically Ballistic, Dynamically Unrelaxed, Two Step, and Concerted Mechanisms” Dalton Trans. 202049, 7747-7757. 

124. Gunsalus, N.; Koppaka, A.; Hashiguchi, B.; Konnick, M.; Park, S. H.; Ess, D. H.; Periana, R. “SN2 and E2 Branching of Main-Group Metal Alkyl Intermediate in Alkane CH Oxidation: A Mechanistic Investigation using Isotopically Labelled Main-Group Metal Alkyls” Submitted. Organometallics, 2020, 39, 1907-1916.

123. Avval, T. G.; Hodges, G. T.; Wheeler, J.; Ess, D. H.; Bahr, S.; Dietrich, P.; Meyer, M.; Thiben, A.; Linford, M. R. “Polyethylene terephthalate by near-ambient pressure XPS” Surface Science Spectra2020, 27, 014006. 

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)” Organometallics2020, 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” Langmuir2020, 36, 1878-1886. 

2019

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. 201948, 17029-17036. 

117. Aoki, Y.; Bauer, M.; Braun, T.; Cadge, J. Davies, D.; Durand, D.; Eisenstein, O.; Ess, D. H.; 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 Discussions2019220, 144-178.

116. Bauer, M.; Cadge, J.; Davies, D.; Durand, D.; Eisenstein, O.; Ess, D. H.; 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 Discussions2019, 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 Discussions2019220, 414-424. 

113. Ess, D. H.*; Gagliardi, L.; Hammes-Schiffer, S. “Introduction: Computational Design of Catalysts from Molecules to Materials” Chem. Rev. 2019119, 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 201938, 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. 2019119, 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 201938, 2280-2287. Cover of Issue 10: https://pubs.acs.org/toc/orgnd7/38/10.

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. 20199, 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. 201958, 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 20192, 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 201975, 945-948.

2018

102. Behnke, N.; Kielawa, R.; Kwon, D-H.; Ess, D. H.; Kürti, L. “Direct Primary Amination of Alkylmetals with NH-Oxaziridine” Org. Lett2018, 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. 20188, 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. 2018140, 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” Organometallics201837, 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.

2017

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.

2016

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.

2015

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 201534, 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. 20155, 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. 201592, 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. 201580, 548-558.

2014

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. 201416, 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. 2014136, 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. 201479, 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. 201453, 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. 2014136, 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. 201453, 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.

2013

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. 2013135, 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 20131019, 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. 2013135, 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. 2013135, 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. 2013135, 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. 

2012

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. 201214, 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. 201289, 817-818.

2011

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 20111218, 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 2011115, 4738-4742.

39. Stewart, P. S.; Rodriguez, L.; Ess, D. H.* “Electron correlation and the stability of substituted alkenes” J. Phys. Org. Chem. 201124, 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. 201113, 1478-1481.

37. Kirk, B. H.; Ess, D. H.* “Quantum Mechanical Inspection of the Diels-Alder Approach to Biaryls Mechanism” Tetrahedron Lett. 201152, 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 2011115, 76-83.

2010

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 201029, 6801-6815.

33. Ess, D. H.*, Liu, S.; De Proft, F. “Density-Functional Steric Analysis of Linear and Branched Alkanes” J. Phys. Chem. A 2010114, 12952-12957.

32. Ess, D. H.*; Goddard, W. A. III; Periana, R. 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 201029, 6459-6472.

Publications Prior to BYU

31. Ess, D. H.; Schauer, C. K.; Meyer, T. J. “Theory of Hydride-Proton Transfer (HPT) Carbonyl Reduction by [OsIII(tpy)(Cl)(NH=CHCH3)(NSAr)]” J. Am. Chem. Soc. 2010, 132, 16318-16320.

30. Chen, M.; Ess, D. H.; Roush, W. R. “Enantioselective Synthesis of (E)-δ-Stannyl Homoallylic Alcohols via Aldehyde Allylboration Using α-Stannylallylboranes Generated by Allene Hydroboration Followed by a Highly Diastereoselective 1,3-Boratropic Shift” J. Am. Chem. Soc. 2010, 132, 7881-7883.

29. Ess, D. H.*; Kister, J.; Chen, M.; Roush, W. A. “Origin of Thermodynamic versus Kinetic Control of Allene Hydroboration with 9-Borabicyclo[3.3.1]nonane and 10(R)-Trimethylsilyl-9- Borabicyclo[3.3.2]decane” Org. Lett. 2009, 11, 5538-5541.

28. Ess, D. H.*; Kister, J.; Chen, M.; Roush, W. A. “Quantum Mechanical Study of 10-R-9- Borabicyclo[3.3.2]decane Alkene Hydroboration” J. Org. Chem. 2009, 74, 8626-8637.

27. Ess, D. H.* “Distortion, Interaction, and Conceptual DFT Perspectives of MO4-Alkene (M = Os, Re, Tc, Mn) Cycloadditions” J. Org. Chem. 2009, 74, 1498-1508.

26. Weinberg, D. R.; Gagliardi, C. J.; Hull, J. F.; Murphy, C. F.; Kent, C. A.; Westlake, B. C.; Paul, A.; Ess, D. H.; McCafferty, D. G.; Meyer, T. J. “Proton-Coupled Electron Transfer” Chem. Rev. 2012, 112, 4016-4093.

25. Paul, A.; Hull, J. F.; Norris, M. R.; Chen, Z.; Ess, D. H.; Concepcion, J. J.; Meyer, T. J. “Multiple Pathways for Benzyl Alcohol Oxidation by RuV=O3+ and RuIV=O2+” Inorg. Chem. 2011, 50, 1167-1169.

24. Bhalla, G.; Bischof, S. M.; Ganesh, S. K.; Liu, X. Y.; Jones, C. J.; Borzenko, A.; Tenn, W. J. III; Ess, D. H.; Hashiguchi, B. G.; Lokare, K. S.; Leung, C. H.; Oxgaard, J.; Goddard, W. A. III; Periana, R. A. “Mechanism of efficient anti-Markovnikov olefin hydroarylation catalyzed by homogenous Ir(III) complexes” Green Chem. 2011, 13, 69-81.

23. Bischof, S. M.; Ess, D. H.; Meier, S. K.; Oxgaard, J.; Bhalla, G.; Nielson, R. J.; Goddard, W. A. III; Periana, R. A. “Benzene C-H Bond Activation in Carboxylic Acids Catalyzed by O-Donor Iridium(III) Complexes: An Experimental and Density Functional Study” Organometallics 2010, 29, 742-756.

22. Meier, S. K.; Young, K. J. H.; Ess, D. H.; Tenn, W. A. III; Oxgaard, J.; Goddard, W. A. III; Periana R. A. “Heterolytic Benzene C-H Activation by a Cyclometallated Iridium(III) Dihydroxo Pyridyl Complex: Synthesis, Hydrogen-Deuterium Exchange, and Density Functional Study” Organometallics 2009, 28, 5293-5304.

21. Ess, D. H.*; Nielsen, R. J.; Goddard, W. A. III; Periana, R. A. “Transition-State Charge Transfer Reveals Electrophilic, Ambiphilic, and Nucleophilic Carbon-Hydrogen Bond Activation” J. Am. Chem.  Soc. 2009, 131. 11686-11688.

20. Schoenebeck, F.; Ess, D. H.; Jones, G. O.; Houk, K. N. “Reactivity and Regioselectivity in 1,3- Dipolar Cycloadditions of Azides to Strained Alkynes and Alkenes: A Computational Study” J. Am.  Chem. Soc. 2009, 131, 8121-8133.

19. Young, K. J. H.; Yousufuddin, M.; Ess, D. H.; Periana, R. A. “Cyclometalation of 6-Phenyl-2,2’- Bipyridine and Iridium: Synthesis, Characterization, and Reactivity Studies” Organometallics 2009, 28, 3395-3406.

18. Young, K. J. H.; Oxgaard, J.; Ess, D. H.; Meier, S. K.; Stewart, T.; Goddard, W. A. III; Periana, R. A. “Experimental realization of catalytic CH4 hydroxylation predicted for an iridium NNC pincer complex, demonstrating thermal, protic, and oxidant Stability” Chem. Commun. 2009, 3270-3272.

17. Tenn, W. J. III; Conley, B. L.; Ahlquist, M.; Nielsen, R. J.; Ess, D. H.; Oxgaard, J.; Goddard, W. A. III; Periana, R. A “Oxy-Functionalization of Rhenium(I) Nucleophilic Metal Carbon Bonds Catalyzed by Selenium(IV)” J. Am. Chem. Soc. 2009, 131, 2466-2468.

16. Ess, D. H.*; Bischof, S. M.; Oxgaard, J.; Periana, R. A.; Goddard, W. A. III “Transition State Energy Decomposition Study of Acetate-Assisted and Internal Electrophilic Substitution C-H Bond Activation by (acac,O,O)2Ir(X) Complexes (X = CH3COO, OH)” Organometallics 2008, 27, 6440-6445.

15. Celebi-Olcum, N.; Ess, D. H.; Aviyente, V.; Houk, K. N. “Effect of Lewis Acid Catalysts on Diels Alder and Hetero-Diels-Alder Cycloadditions Sharing a Common Transition State” J. Org. Chem. 2008, 73, 7472-7480.

14. Conley, B. L. Ganesh, S. K.; Gonzales, J. M.; Ess, D. H.; Nielsen, R. J.; Ziatdinov, V. R.; Oxgaard, J.; Goddard, W. A. III; Periana, R. A. “Facile Oxy-Functionalization of a Nucleophilic Metal Alkyl with OsO4” Angew. Chem. Int. Ed. 2008, 47, 7849-7852.

13. Ess, D. H.; Wheeler, S. E.; Iafe, R. G.; Xu, L.; Celebi-Olcum, N.; Houk, K. N. “Bifurcations on Potential Energy Surfaces of Organic Reactions” Angew. Chem. Int. Ed. 2008, 47, 7592-7601.

12. Ess, D. H.; Hayden, A. E.; Klarner, F-G.; Houk, K. N. “Transition States for the Dimerization of 1,3- Cyclohexadiene: A DFT, CASPT2, and CBS-QB3 Quantum Mechanical Investigation” J. Org. Chem. 2008, 73, 7586-7592.

11. Ess, D. H.; Houk, K. N. “Theory of 1,3-Dipolar Cycloadditions: Distortion/Interaction and Frontier Molecular Orbital Models” J. Am. Chem. Soc. 2008, 130, 10187-10198.

10. Ess, D. H.; Jones, G. O.; Houk, K. N. “Transition States of Strain-Promoted Metal-Free Click Chemistry: 1,3-Dipolar Cycloadditions of Phenyl Azide and Cyclooctynes” Org. Lett. 2008, 10, 1633- 1636.

9. Wheeler, S. E.; Ess, D. H.; Houk, K. N. “Thinking Out of the Black Box: Accurate Barrier Heights of 1,3-Dipolar Cycloadditions of Ozone with Acetylene and Ethylene” J. Phys. Chem. A 2008, 112, 1798- 1807.

8. Ess, D. H.; Houk, K. N. “Distortion/Interaction Energy Control of 1,3-Dipolar Cycloaddition Reactivity” J. Am. Chem. Soc. 2007, 129, 4528-4529.

7. Wu, H.; Ess, D. H.; Lanza, S.; Weakley, T. J. R.; Houk, K. N.; Baldridge, K. K.; Haley, M. M. “Rearrangement of Iridabenzenes to Iridabenzenes and/or η5–Cyclopentadienyliridium(I) Complexes: Experimental and Computational Analysis of the Influence of Silyl Ring Substituents and Phosphine Ligands” Organometallics, 2007, 26, 3957-3968.

6. Moss, R. A.; Tian, J.; Sauers, R. R.; Ess, D. H.; Houk, K. N.; Krogh-Jespersen, K. “The Synthesis of Dichlorodiazirine and the Generation of Dichlorocarbene: Spectroscopy and Structure of Dichlorocarbene-Ylides” J. Am. Chem. Soc. 2007, 129, 5167-5174.

5. Celebi-Olcum, N.; Ess, D. H.; Aviyente, V.; Houk, K. N. “Lewis Acid Catalysis Alters the Shapes and Products of Bis-pericyclic Diels-Alder Transition States” J. Am. Chem. Soc. 2007, 129, 4528-4529.

4. Ess, D. H.; Jones, G. O.; Houk, K. N. “Conceptual, Qualitative, and Quantitative Theories of 1,3- Dipolar and Diels-Alder Cycloadditions Used in Synthesis” Adv. Synth. Catal. 2006, 348, 2337-2361.

3. Ess, D. H.; Houk, K. N. “Activation Energies of Pericyclic Reactions: Performance of DFT, MP2, and CBS-QB3 Methods for the Prediction of Activation Barriers and Reaction Energetics of 1,3-Dipolar Cycloadditions, and Revised Activation Enthalpies for a Standard Set of Hydrocarbon Pericyclic Reactions” J. Phys. Chem. A 2005, 109, 9542-9553

2. Jones, G. O.; Ess, D. H.; Houk, K. N. “Activation Energies and Reaction Energetics for 1,3-Dipolar Cycloadditions of Hydrazoic Acid with C-C and C-N Multiple Bonds from High-Accuracy and Density Functional Quantum Mechanical Calculations” Helv. Chim. Acta 2005, 88, 1702-1710.

1. Jung, M. E.; Min, S-J.; Houk, K. N.; Ess, D. “Synthesis and Relative Stability of 3,5-Diacyl 4,5- Dihydro-1H-Pyrazoles Prepared by Dipolar Cycloaddition of Enones and α-Diazoketones” J. Org. Chem. 2004, 69, 9085-9089.