Publications
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2024
171. Kirkland, J. K.; Kumawat, J.; Tameh, M. S.; Tolman, T.; Lambert, A. C.; Lief, G. R.; Yang, Q.; Ess, D. H.* Machine Learning Models for Predicting Zirconocene Properties and Barriers.
170. Joy, J.; Schaefer, A. J.; Teynor, M. S.; Ess, D. H.* Dynamical Origin of Rebound versus Dissociation Selectivity during Fe-Oxo-Mediated C-H Functionalization Reactions.
169. Stevens, H.; Olsen, J.; Kirkland, J. K.; Ess, D. H.* Tolman Electronic Parameter Predictions from a Fast, Accurate, and Robust Machine Learning Model Provide Insight into Phosphine Ligand Electronic Effects.
2023
168. Chen, S-S.; Meyer, Z.Δ; Jensen, B.Δ; Kraus, A.Δ; Lambert, A.Δ; Ess, D. H.* ReaLigands: A Ligand Library Cultivated from Experiment and Intended for Molecular Computational Catalyst Design.
167. Luo, J.; Davenport, M. T.; Carter, A.Δ; Ess, D. H.*; Liu, T. L. Mechanistic Studies of Ni-Catalyzed Electrochemical Homo-Coupling Reactions of Aryl Halides
166. Davenport, M. T.; Kirkland, J. K.; Ess, D. H.* Dynamic-dependent selectivity in a bisphosphine iron spin crossover C–H insertion/π-coordination reaction.
165. Kirkland, J. K.; Joy, J.; Small, B. L.; Leseberg, J. A.; Bischof, S. M.; Webster-Gardiner, M. S.; Ess, D. H.* Rate Limiting Spin Crossover and Cp Ligand Involvement During Ir(III) Retro-Hydroformylation Catalysis.
164. Behnke, N. E.; Kwon, Y-D.; Davenport, M. T.; Ess, D. H.*; Kürti, L. Directing-Group-Free Arene C(sp2)–H Amination using Bulky Aminium Radicals and DFT Analysis of Regioselectivity.
163. Kumawat, J.; Macias, I. D.; Ess, D. H.* Dinuclear Influence on the Mechanism, Reactivity, and Selectivity During Rh-Al-Catalyzed Aryl Ether C-O Bond Reduction/Defunctionalization
162. Son, J-Y.; Aikonen, S.; Morgan, N.D; Harmata, A. S.; Sabatini, J. J.; Ess, D. H.*; Paton, R. S.; Stephenson, C. R. J. Regioselective Rearrangement of Cubanes to Cuneanes: Scope Expansion and Mechanistic Investigations
161. Luo, J.; Davenport, M. T.; Callister, C.; Minteer, S. D.; Ess, D. H.*; Liu, T. L. Understanding Formation and Roles of NiII Aryl Amido and NiIII Aryl Amido Intermediates in Ni-Catalyzed Electrochemical Aryl Amination Reactions
160. Gunsalus, N.; Koppaka, A.; Chen, S.-S.; Park, S. H. Hashiguchi, B. G.; Ess, D. H.*; Periana, R. A. Reactivity and Mechanisms of Methane, Ethane, and Benzene C-H Amination with an Iodine(III) Bistriflimide Complex
159. Yang, B.; Mendez-Arroyo, J.; May, C.; Yao, J.; Ess, D. H.* Transition-State Analysis Reveals Unexpected Coordination-Specific Reactivity that Drives Alkene Dimerization by Sulfated Metal–Organic Frameworks
158. Chen, S.; Rossberg, J.D; Brown, J.D; Reed, G.D; Todd, N.D; Yu, A.; Fleming, S. A.; Ess, D. H.* Interactive Organic Reaction Trajectory Animation iPhone Application (iORA) and Web Site (webORA)
157. Joy, J.; Ess, D. H.* Direct Dynamics Trajectories Demonstrate Dynamic Matching and Nonstatistical Radical Pair Intermediates during Fe-Oxo-Mediated C−H Functionalization Reactions
156. 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
2022
155. Singh, J.; Nelson, T. J.; Mansfield, S. A.; Nickel, G. A.; Cai, Y.; Jones, D. D.; Small, J. E.; Ess, D. H.; Castle, S. L. Microwave- and Thermally Promoted Iminyl Radical Cyclizations: A Versatile Method for the Synthesis of Functionalized Pyrrolines
154. Yang, B.; Hawley, D.D; Yao, J.; May, C.; Mendez-Arroyo, J. E.; Ess, D. H.* Demonstration of High-Throughput Building Block and Composition Analysis of Metal-Organic Frameworks
153. Koppaka, A.; Kirkland, J. T.; Periana, R. A.; Ess, D. H.* Experimental Demonstration and Density Functional Theory Mechanistic Analysis of Arene C–H Bond Oxidation and Product Protection by Osmium Tetroxide in a Strongly Basic/Nucleophilic Solvent
152. Ess, D. H.*; Jelfs, K. E.; Kulik, H. J. Chemical design by artificial intelligence
151. 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
150. Melville, J.D; Hargis, C.D; Davenport, M. T.; Hamilton, R. S.D; Ess, D. H.* Machine Learning Analysis of Dynamic-Dependent Bond Formation in Trajectories with Consecutive Transition States
149. Kattamuri, P. V.; Zhao, J.; Das, T. K.; Siitonen, J. H.; Morgan, N.D; Ess, D. H.* Kürti, L. Aza-Quasi-Favorskii Reactdion: Construction of Highly Substituted Aziridines through a Concerted Multibond Rearrangement Process
148. Maley, S. M.; Steagall, R.D; 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
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 PCcarbeneP Cobalt(I) Complexes: Radical Carbenes Versus Nucleophilic Carbenes Organometallics
146. Morgan, N.D; 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 C6 Product Selectivity for Chromium Phosphinoamidine Catalyzed Ethylene Trimerization
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
2021
144. Ess, D. H.* Quasiclassical Direct Dynamics Trajectory Simulations of Organometallic Reactions
143. Steiman, T. J.; Kalab, A. E.; Coombs, J. C.; Kirkland, J. K.; Torres, H.D; Ess, D. H.; Uyeda, C. Dinickel-Catalyzed Vinylidene-Alkene Cyclization Reactions
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
141. Teynor, M. S.D; Scott, W.D; Ess, D. H.* Catalysis with a Skip: Dynamically Coupled Addition, Proton Transfer, and Elimination during Au- and Pd-Catalyzed Diol Cyclizations
140. Ence, C. C.; Martinez, E. E.; Himes, S. R.D; 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 a-Arylation and Annulation for Naphthalene Synthesis
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
138. Yang, B.; Wheeler, J. I.; Sorensen, B.D; Steagall, R.D; Nielson, T.D; Yao, J.; Mendez-Arroyo, J.; Ess, D. H.* Computational Determination of Coordination Structure Impact on Adsorption and Acidity of Pristine and Sulfated MOF-808
137. Yang, B.; Schouten, A.D; 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
136. Maley, S. M.; Melville, J.D; Yu, S.D; Teynor, M. S.D; Carlsen, R.; Hargis, C.D; Hamilton, R. S.D; Grant, B. O.D; Ess, D. H.* Machine Learning Classification of Disrotatory IRC and Conrotatory Non-IRC Trajectory Motion for Cyclopropyl Radical Ring Opening
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
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
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.
132. Smith, J. A.; Schouten, A.D; 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 h2-Arene - Aryl Hydride Equilibria
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)
2020
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
129. Maley, S. M.; Kwon, D-H.; Rollins, N.D; Stanley, J. C.D; 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.
128. Kwon, D-H.; Maley, S. M.; Stanley, J. C.D; Sydora, O. L.; Bischof, S. M.; Ess, D. H.* Why Less Coordination Provides Higher Reactivity Chromium Phosphinoamidine Ethylene Trimerization Catalysts
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.
126. Rollins, N.D; Pugh, S. L.D; Maley, S. M.; Grant, B. O.D; Hamilton, S. R.D; Teynor, M. S.D; Carlsen, R.; Jenkins, J. R.D, Ess, D. H.* Machine Learning Analysis of Direct Dynamics Trajectory Outcomes for Thermal Deazetization of 2,3-Diazabicyclo[2.2.1]hept-2-ene.
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.
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
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.
122. Teynor, M. S.D; 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)
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
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
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.
2019
118. King, C. R.; Holdaway, A.D; Durrant, G.D; 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.
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
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
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.
114. Carlsen, R.; Jenkins, J. R.D; Ess, D. H.* Molecular Dynamics Analysis of the Cationic Cp*(PMe3)Ir(CH3) Methane C-H Activation Mechanism
113. Ess, D. H.*; Gagliardi, L.; Hammes-Schiffer, S. Introduction: Computational Design of Catalysts from Molecules to Materials.
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
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
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
109. Carlsen, R.; Jenkins, J. R.D; Chuang, J.D; Pugh, S. L.D; Ess, D. H.* Paddle Ball Dynamics During Rh-Methyl to Rh-Methane s-Complex Reductive Elimination.
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
107. Zhang, Y.; Karunananda, M.; Williams, W.D; 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.
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 Ethane by a Molecular Sb(V) Complex
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
104. Ess, D. H.* Rapid Enantioselective Catalyst Optimization
103. Cardon, J. M.; Coombs, J. C.; Ess, D. H. Castle, S. L. Insights into base-free OsO4-catalyzed aminohydroxylations employing chiral ligands.
2018
102. Behnke, N.; Kielawa, R.; Kwon, D-H.; Ess, D. H.; Kürti, L. Direct Primary Amination of Alkylmetals with NH-Oxaziridine
101. Coombs, J.D; Perry, D.; Kwon, D-H.; Thomas, C. M.; Ess, D. H.* Why Two Metals Are Better Than One for Cobalt Phosphinoamide Catalyzed Kumada Coupling
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
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
98. Carlsen, R.; Wohlgemuth, N.D; Carlson, L.D; 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
97. King, C. R.; Rollins, N.D; Holdaway, A.D; 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.
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.
95. Saavedra, D. I.; Rencher, B. D.; Kwon, D-H.; Smith, S. J.; Ess, D. H.*; Andrus, M. B. Synthesis and Computational Studies Demonstrate the Utility of an Intramolecular Styryl Diels-Alder Reaction and BHT Assisted [1,3]-shift to Construct Anticancer dl-Deoxypodophyllotoxin.
94. Kwon, D-H.; Fuller, J. T. III; Kilgore, U. J.; Sydora, O. L.; Bischof, S. M.; Ess, D. H.* Computational Transition-State Design Provides Experimentally Verified Cr(P,N) Catalysts for Control of Ethylene Trimerization and Tetramerization
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
92. Kwon, D-H.; Proctor, M.D; Mendoza, S.D; Uyeda, C.; Ess, D. H.* Catalytic Dinuclear Nickel Spin Crossover Mechanism and Selectivity for Alkyne Cyclotrimerization.
91. Gao, H.; Zhou, Z.; Kwon, D-H.; Coombs, J.Δ; Jones, S.Δ; Uyeda, C.; Ess, D. H.* Rapid heteroatom transfer to arylmetals utilizing multifunctional reagent scafolds. Nature Chemistry. 2017, 9, 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).
89. King, C. R.; Gustafson, S. J.; Black, B. R.D; Butler, S. K.D; 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.
2016
88. Paudyal, M. P.; Adebesin, A. M.; Burt, S. R.; Ess, D. H.; Ma, Z.; Kürti, L.; Falck, J. R. Dirhodium Catalyzed C-H Arene Amination using Hydroxylamines
87. Fuller, J. T., III; Butler, S.D; Devarajan, D.; Jacobs, A.D; 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.
86. Carlsen, R.; Ess, D. H.* Allylic amination reactivity of Ni, Pd, and Pt Heterobimetallic and Monometallic Complexes
85. Xu, Q-L.; Keene, C.; Yousufuddin, M.; Ess, D. H.; Kürti, L. Practical Organocatalytic Synthesis of Functionalized Non-C2-Symmetrical Atropisomeric Biaryls
2015
84. 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.
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
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.
81. Gustafson, S. J.; Fuller, J. T. III; Devarajan, D.; Snyder, J.; Periana, R. A.; Hasiguchi, B. G.; Konnick, M. M.; Ess, D. H.* Contrasting Mechanisms and Reactivity of Tl(III), Hg(II), and Co(III) for Alkane C-H Functionalization.
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.
79. 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.
78. Walker, W. K.; Kay, B. M.D; 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.
77. Zhang, Y.; Roberts, S. P.D; 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.
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?
75. Talbot, A.D; 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.
2014
74. Anderson, P.D; 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.
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
72. Ma, Z.; Jiang, J.; Luo, S.; Cardon, J. M.; Kay, B. M.D; Ess, D. H.*; Castle, S. L. A Selective Access to E- and Z-DIle-Containing Peptides via a Stereospecific E2 Dehydration and an OàN Acyl Transfer.
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.
70. Parent, A. A.; Ess, D. H.; Katzenellenbogen, J. A. p-p Interaction Energies as Determinants of the Photodimerization of Mono-, Di-, and Triazastilbenes.
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.
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.
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.
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.
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.
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.
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.
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.
61. Xu, Q-L.; Gao, H.; Yousufuddin, M.; Ess, D. H.*; Kürti, L. Aerobic, Transition-Metal-Free, Direct, and Regiospecific Mono-a-arylation of Ketones: Synthesis and Mechanism by DFT Calculations.
60. Ghebreghiorgis, T.; Kirk, B. H.D; Aponick, A.; Ess, D. H.* Multiple Mechanisms in Pd(II)-catalyzed SN2' Reactions of Allylic Alcohols.
59. Devarajan, D.; Doubleday, C. E.; Ess, D. H.* Theory of Divalent Main Group H2 Activation: Electronics and Quasiclassical Trajectories.
58. Pardue, D. B.; Gustafson, S. J.; Ess, D. H.*; Cundari, T. R. Computational Study of Carbon-Hydrogen Bond Activation by Alkali Metal Superbases.
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.
56. Reichl, K. D.; Ess, D. H.; Radosevich, A. T. Catalyzing Pyramidal Inversion: Configurational Lability of P-Stereogenic Phosphines via Single Electron Oxidation.
55 Li, G.; Gao, H.; Keene, C.; Devonas, M.D; Ess, D. H.; Kürti, L. Organocatalytic Aryl-Aryl Bond-Formation: An Atroposelective [3,3]-Rearrangement Approach to BINAM Derivatives.
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.
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.
2012
52. Cook, T. C.D; 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.
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.
50. Ghebreghiorgis, T.; Biannic, B.; Kirk, B.D; Ess, D. H.*; Aponick, A. The Importance of Hydrogen Bonding on Stereoselectivity and Catalyst Turnover in the Au-Catalyzed Cyclization of Monoallylic diols.
49. Peng, D.; Hu, X.; Devarajan, D.; Ess, D. H.*; Johnson, E. R.; Yang, W. Variational Fractional-Spin Density-Functional Theory for Diradicals.
48. Vabre, B.; Lambert, M. L.D; Petit, A.; Ess, D. H.*; Zargarian, D. Nickellation of PCP- and POCOP-Type Pincer Ligands: Kinetics and Mechanism.
47. Petit, A.; Flygare, J.D; Miller, A. T.D; Winkel, G.D; Ess, D. H.* Transition-State Metal Aryl bond Stability Determines Regioselectivity in Palladium Acetate Mediated C-H Bond Activation of Heteroarenes.
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.
45. Devarajan, D.; Ess, D. H.* Metal-Mediated Dihydrogen Activation. What Determines the Transition-State Geometry?
44. Ess, D. H.*; Cook, T. C.D Unrestricted Prescriptions for Open-Shell Singlet Diradicals: Using Economical Ab Initio and Density Functional Theory to Calculate Singlet-Triplet Gaps and Bond Dissociation Curves.
43. Ess, D. H.* Transition-Structure Catalog for Organic Reactions.
2011
42. Jensen, D. S.; Gupta, V.; Olsen, R. E.; Miller, A. T.D; 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.
41. Ellis, C. S.D; Ess, D. H.* Computational Study on the Mechanism and Selectivity of C-H Bond Activation and Dehydrogenative Functionalization in the Synthesis of Rhazinilam.
40. Liu, S.; Ess, D. H.; Schauer, C. Density Functional Reactivity Theory Characterizes Charge Separation Propensity in Proton-Coupled Electron Transfer Reactions.
39. Stewart, P. S.D; Rodriguez, L.D; Ess, D. H.* Electron correlation and the stability of substituted alkenes.
38. Stewart, P. S.Δ; Chen, M.; Roush, W. R.; Ess, D. H.* Thermodynamic Control of 1,3-Boratropic Shifts of a- and g-Stannyl-Substituted Allylboranes: Hyperconjugation Outweighs Steric Effects.
37. Kirk, B. H.D; Ess, D. H.* Quantum Mechanical Inspection of the Diels-Alder Approach to Biaryls Mechanism.
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.
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).
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.
33. Ess, D. H.*, Liu, S.; De Proft, F. Density-Functional Steric Analysis of Linear and Branched Alkanes.
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.
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)].
30. Chen, M.; Ess, D. H.; Roush, W. R. Enantioselective Synthesis of (E)-d-Stannyl Homoallylic Alcohols via Aldehyde Allylboration Using a-Stannylallylboranes Generated by Allene Hydroboration Followed by a Highly Diastereoselective 1,3-Boratropic Shift.
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.
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.
27. Ess, D. H.* Distortion, Interaction, and Conceptual DFT Perspectives of MO4-Alkene (M = Os, Re, Tc, Mn) Cycloadditions.
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.
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+.
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.
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.
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.
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.
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.
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.
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.
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).
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).
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.
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.
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.
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.
11. Ess, D. H.; Houk, K. N. Theory of 1,3-Dipolar Cycloadditions: Distortion/Interaction and Frontier Molecular Orbital Models.
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.
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.
8. Ess, D. H.; Houk, K. N. Distortion/Interaction Energy Control of 1,3-Dipolar Cycloaddition Reactivity.
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 h5–Cyclopentadienyliridium(I) Complexes: Experimental and Computational Analysis of the Influence of Silyl Ring Substituents and Phosphine Ligands.
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.
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.
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.
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.
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.
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 a-Diazoketones.