Publications
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2026
213. Davenport, M. T.; Park, D. R.; Schaefer, A. J.; Shenvi, R.; Ess, D. H.* Role of Dynamics and Spin State Crossover in Metal-Hydride Hydrogen Atom Transfer (MHAT) and Electron Transfer in Transmet-alation during Co-Ni Multimetallic Catalyzed Alkene Hydroarylation. J. Am. Chem. Soc. 2026, Accepted and in press.
212. Hoque, M. A.; Gehman, Z. M.; Bastani, F.; Clark, J. G.; Quirion, K. P.; Jain, A.; Dickie, D. A.; Venkatesh, A.; Reinke, P.; Ess, D. H.*; Gunnoe, T. B. Ag(I) Induced C–C Reductive Elimination from Pt(II): Role of Ag(I) and Counteranion. Organometallics, 2026, 45, 2533-2545. https://doi.org/10.1021/acs.organomet.6c00318
211. Georg, M.; Kwon, Y-D.; Boeckle, M.; Yang, D.; Ess, D. H.; Kürti, L. Complex Fragment Coupling via O-Mesyl Hydroxylamines: Direct Conversion of Primary Amines to Electrophilic Aminating Agents. J. Am. Chem. Soc. 2026, 148, 43691-43700. https://doi.org/10.1021/jacs.6c14811
210. Koppaka, A.; Cullimore, C.D; Joy, J.; Kraus, A.D; Periana, R. A.; Ess, D. H.* Non-Radical Pathways Control Methane Sulfonation versus Oxygenation C-H Functionalization Selectivity with Hg(II) and Au(III) Catalysis. Chem. Sci. 2026, 17, 10762-10771. DOI: 10.1039/D6SC01628F
209. Miura-Akagi, P. M.; Ah-Tye, Y. J. H.; Clark, J. G.; Quirion, K. P.; Kong, W-Y.; Howard, M. P.; Balkwill, L. G.; Yoshida, W. Y.; Yap, G. P. A.; Rheingold, A. L.; Ess, D. H.*; Hughes, R. P.; Cain, M. F. Hydrodefluorination of a Fluorobenzene Equivalent by Harnessing a P(III)/Pd(II)–P(V)/Pd(0) Redox Couple Using a P–CF3-Functionalized Benzazaphosphole. Inorg. Chem. 2026, 65, 10655-10671. https://pubs.acs.org/doi/10.1021/acs.inorgchem.6c00734
208. Joy, J.; Odogwu, D. A.; Atkins, I.; Goldscheitter, J. A.; Villarreal-Quiroga, G. H.; Koppaka, A.; Smith, S. J.; Small, B. L.; Leseberg, J. A.; Bischof, S. M.; Webster-Gardiner, M. S.; Michaelis, D. J.; Ess, D. H.* Computational, Data Science, and Experimental Evaluation and Design of Molecular Transfer Hydroformylation Catalysts. Organometallics, 2026, 45, 1022-1032. https://pubs.acs.org/doi/10.1021/acs.organomet.5c00504 Journal Cover: https://pubs.acs.org/toc/orgnd7/45/9
207. Quirion, K. P.; Kong, W-Y.; Stanley, B.D; Joy, J. Ess, D. H.* Density Functional Theory Surrogate Enables Fast and Broad Computational Evaluation of Homogeneous Transition Metal Catalytic Energy Landscapes. ACS Catal. 2026, 16, 8053-8066. https://pubs.acs.org/doi/full/10.1021/acscatal.5c09093
ChemRxiv, 2025. https://doi.org/10.26434/chemrxiv-2025-z1s3s
206. Taylor, N. A.; Evenson, J. N.; Gassaway, N. J.; Richardson, E. L.; Joy, J.; Odogwu, D. A.; Chartrand, C. C.; Cole, R. J.; Larson, A. J. S.; Southern, A.; Villarreal-Quiroga, G. H.; Smith, S. J.; Ess, D. H.; Webster-Gardiner, M. S.; Leseberg, J. A.; Small, B. L.; Michaelis, D. J. Synthesis of Phosphino-iminoquinoline-Type Tridentate Ligands with a Tetrahydroacridine Core for Iron-Catalyzed Hydrosilylation. Organometallics, 2026, 45, 619-623. https://pubs.acs.org/doi/full/10.1021/acs.organomet.5c00501
205. Webber, C. K.; Alférez, M. G.; Bastani, F.; Kumawat, J.; Kong, F.; Gehman, Z. M.; Ou, X.; Dickie, D. A.; Ess, D. H.*; Reinke, P.; Gunnoe, T. B. Synthesis and Characterization of a Copper Complex Supported by a Z-type SbV Ligand: XPS and DFT Study of Electronic Structure. Organometallics, 2026, 45, 438-448. https://doi.org/10.1021/acs.organomet.5c00420
204. Noble, Kirt; Lam, T. L. Angus; Hansen, Joshua; Corey, James; Kelly, Tyler; Smith, Stacey; Ess, Daniel; Michaelis, David Synthesis, Structure, Bonding, and Ligand Exchange of a Bimetallic Rhodium(II,II) Dimetallocyclobutane Complex. Organometallics, 2026, 45, 236-240. https://doi.org/10.1021/acs.organomet.5c00417
203. Kraus, A.D;Koppaka, A.; Periana, R. A.; Ess, D. H.* Reactivity, Selectivity, and Mechanism of Bi(V) Promoted Methane C-H Functionalization in Concentrated Sulfuric Acid. J. Organomet. Chem. 2026, 1050, 124047. https://doi.org/10.1016/j.jorganchem.2026.124047
202. Kwon, Y-D.; Joaquin, D.; Davenport, M. T.; Olsen, J.D; Carpio, M.; Yousufuddin, M.; Ess, D. H.; Kürti, L. Polar-to-Radical Crossover in Catalyst-Free Olefin Halo-Hydroxylamination: A Direct Route to Multifunctional Electrophilic Hydroxylamines. JACS Au, 2026, 6, 521-533. https://doi.org/10.1021/jacsau.5c01471
201. Joy, J.; Ess, D. H.* Radical Clock Substrates Measure Nonstatistical Dynamical Effects in Cytochrome P450 Mediated C-H Functionalization Reactions. J. Am. Chem. Soc. 2026, 148, 1858-1871. https://doi.org/10.1021/jacs.5c19469
200. Quirion, K. P.; Ess, D. H.* Mechanism, Selectivity, and What Prevents Closure of the Catalytic Cycle for H2 Reduction of CO2 Promoted by a Heterodinuclear Zirconium-Iridium Complex. Phys. Chem. Chem. Phys. 2026, 28, 1549-1555. https://doi.org/10.1039/D5CP03791C
2025
199. Schaefer, A. J.; Mallavia, T.D; Ess, D. H.* Dynamics-Based Transition States Reveal Solvent Cage Effect and SN2 Transition State Motion in Lewis Acid Catalyzed Stereoselective Tertiary Alcohol Nucleophilic Substitution Reactions. Chem. Sci. 2025, 16, 21554-21561. https://doi.org/10.1039/D5SC05616K
198. Gardiner, S.; Dollinger, P.; Kovacic, F.; Pietruszka, J.; Ess, D. H.; Jaeger, K-E.; Schröder, G. F.; Della Corte, D. Resolution of physics and deep learning-based protein engineering filters: A case study with a lipase for industrial substrate hydrolysis. PLoS One 20(9): e0332409. https://doi.org/10.1371/journal.pone.0332409
197. Yang, D.; Davenport, M. T.; Joy, J.; Schaefer, A. J.; Ess, D. H.* Computational Evaluation of the σ-Complex Lifetime and Origin of the Inverse Kinetic Isotope Effect for Methane Reductive Elimination from Cationic Cp2Re(H)(CH3) Organometallics 2025, 44, 2309-2318. https://pubs.acs.org/doi/10.1021/acs.organomet.5c00298
196. Joy, J.; Kraus, A.D; Ricks, S.D; Ess, D. H.* Pd–Methyl Bond Energy─Property Correlations, Noncorrelations, Machine Learning Models, and Application to Polymerization Catalysis. Organometallics 2025, 44, 1566-1575. https://doi.org/10.1021/acs.organomet.5c00135
195. Quirion, K. P.; Singh, R. P.; Mankad, N. P.; Ess, D. H.* CpFe(CO)2 Radical Generated from Dinuclear [CpFe(CO)2]2 and Mononuclear (Cp)(CO)2Fe(H): Density Functional Theory Is Accurate for One, But Not Both. J. Phys. Chem. A 2025, 129, 8093-8100. https://pubs.acs.org/doi/full/10.1021/acs.jpca.5c03507
194. Kong, F.; Webber, C. K.; Kumawat, J.; Quirion, K. P.; Ou, X.; Dickie, D. A.; Ess, D. H.; Gunnoe, T. B. Covalent Bonding Between Ir and High-Oxidation State Sb Constrained by Quinoline Scaffolds. Inorg. Chem. 2025, 64, 16721-16727. https://pubs.acs.org/doi/10.1021/acs.inorgchem.5c02934
193. Ou, X.; Kong, F.; Quirion, K. P.; Webber, C. K.; Dickie, D. A.; Ess, D. H.; Gunnoe, T. B. Synthesis of Quinoline-Based Rh–Sb Complexes: Inhibition of Halide Transfer to Access a Rh→Sb Z-Type Interaction. Organometallics 2025, 44, 1639-1643. https://pubs.acs.org/doi/full/10.1021/acs.organomet.5c00187
192. Schaefer, A. J.; Joy, J.; Davenport, M. T.; Ess, D. H.* Dynamic Effects Influincing Mechanisms and Selectivity in Metal-Mediated Organometallic Reactions. Organometallics 2025, 44, 1603-1619. https://pubs.acs.org/doi/full/10.1021/acs.organomet.5c00162
191. Gee, J. C.; Fulbright, K. W.; Ess, D. H.; Joy, J. Kinetics of Double-Bond Isomerizations Among 1-Octene and cis and trans Linear Internal Octenes on Dry Amberlyst15 Catalyst: Adsorbed Alcohol Becomes an Active Site. J. Phys. Org. Chem. 2025, 38, e70026. https://doi.org/10.1002/poc.70026
190. Koppaka, A.; Chen, S-S.; Yang, D.; Marchenko, A.; Koumleh, S. M.; Michaelis, D. J.; Periana, R. A.; Ess, D. H.* Computational and experimental evidence for Sb(V) metal mediated C–H activation and oxidative functionalization of arenes. Chem. Sci. 2025, 16, 11058-11066. https://doi.org/10.1039/D5SC02048D
189. Ebbert, J.; Hedelius, B.; Joy, J.; Ess, D. H.; Della Corte, D. TrIP2: Expanding the Transformer Interatomic Potential Demonstrates Architectural Scalability for Organic Compounds. J. Phys. Chem. A 2025, 129, 4757-4766. https://doi.org/10.1021/acs.jpca.5c00391
188. Davenport, M. T.; Kalejaiye, O.; Chen, S-S.; Quirion, K. P.; Stevens, H. P.D; Hansen, J. D.D; Simmons, C. M.D; Alvez, G. D.; Bergmeister, J.; Carey, S.; Ess, D. H.* Pt Cluster Catalyst and Alkane to Aromatic Conversion Evaluated Using a Combination of Swarm Intelligence and Density Functional Theory. J. Phys. Chem. C 2025, 129, 10053-10061. https://doi.org/10.1021/acs.jpcc.5c01257
187. Zhang, B.; Ess, D. H.; Hall, M. B. Origin of Intramolecular versus Intermolecular C−H Arene Activation Selectivity by Cyclopentadienyl−Triphenylphosphine Iridium. Inorg. Chem. 2025, 64, 8152-8163. https://doi.org/10.1021/acs.inorgchem.5c00281
186. Singh, R. P.; Quirion, K. P.; Telser, J.; Ess, D. H.*; Mankad, N. P. Cooperative Heterobimetallic CO2 Activation Involving a Mononuclear Aluminum(II) Intermediate. J. Am. Chem. Soc. 2025, 147, 12715-12721. https://pubs.acs.org/doi/10.1021/jacs.5c00944
185. Irvankoski, S.; Davenport, M. T.; Ess, D. H.*; Siitonen, J. Method and Mechanistic Insights to 1,2-Aminochlorinate Alkenes using Blue-Light Activated Dichlorocarbamates. Chem. Eur. J. 2025, 31, e202403215. https://doi.org/10.1002/chem.202403215
184. Moreno, M. R.; Setelin, M. L.; Hansen, J. D. D; Corey, J. L.; Noble, K. L.; Stillwell, L.; R.; Angell, E.; Stubbs, O. A.; Kumawat, J.; Gomez, C. S. M.; Smith, S. J.; Ess, D. H.*; Michaelis, D. J. Controlling Catalyst Speciation to Achieve Room Temperature Pd-Catalyzed Aminations with Aryl and Heteroaryl Chlorides. Adv. Syn. Cat. 2025, 367, e202401337. https://doi.org/10.1002/adsc.202401337
183. Webber, C. K.; Kumawat, J.; Kong, F.; Dickie, D. A.; Ess, D. H.*; Gunnoe, T. B. Mechanistic Studies of Alkyl Chloride Acetoxylation by Pt–Sb Complexes. Organometallics 2025, 44, 617-627. https://pubs.acs.org/doi/10.1021/acs.organomet.4c00399
182. Koppaka, A.; Koumleh, S. M.; Yang, D.; Captain, B.; Periana, R. A.; Ess, D. H.* Mechanism and Selectivity of Bi(V)-Aryl Oxyfunctionalization in Trifluoroacetic Acid Solvents. Organometallics, 2025, 44, 19-28. https://pubs.acs.org/doi/10.1021/acs.organomet.4c00319
2024
181. Kumawat, J.; Ess, D. H.* On-Demand Metal-to-Metal Electron Donation During Zr-Ru Heterodinuclear-Catalyzed Amine-Borane Dehydrogenation. ACS Catal. 2024, 14, 16947-16956. https://pubs.acs.org/doi/10.1021/acscatal.4c03724
180. Yang, B.; Schaefer, A. J.; Small, B. L.; Leseberg, J. A.; Bischof, S. M.; Webster-Gardiner, M. S.; Ess, D. H.* Experimentally-based Fe-catalyzed ethene oligomerization machine learning model provides highly accurate prediction of propagation/termination selectivity. Chem. Sci. 2024, 15, 18355-18363. https://doi.org/10.1039/D4SC03433C
179. Rodriguez Treviño, A. M.; Pandiri, S.; Loch-Temzelides, P.; Pandiri, S.; Kirkland, J. K.; Davenport, M. T.; Aguinaga, U.; Yousufuddin, M.; Ess, D. H.; Kürti, L. Forging Structural Complexity: Diastereoselective Synthesis of Densely Substituted β-Lactams with Dual Functional Handles for Enhanced Core Modifications. Chem. Sci. 2024, 15, 14668-14676. https://chemrxiv.org/engage/chemrxiv/article-details/657b6a4d66c138172930a4b5; https://doi.org/10.1039/D4SC01513D
178. Webber, C. K.; Kong, F.; Kumawat, J.; Joy, J.; Richardson, E. K.; Siano, P.; Dickie, D. A.; Ess, D. H.*; Gunnoe, T. B. Synthesis of Quinoline-Based Pt–Sb Complexes with L- or Z-Type Interaction: Ligand-Controlled Redox via Anion Transfer. Organometallics, 2024, 43, 1789-1802. https://doi.org/10.1021/acs.organomet.4c00221
177. Luo, J.; Davenport, M. T.; Ess, D. H.*; Liu, T. L. Nickel-Catalyzed Electrochemical Cross-Electrophile C(sp2)-C(sp3) Coupling via a NiII Aryl Amido Intermediate. Angew. Chem. Int. Ed. 2024, 63, e202407118. https://doi.org/10.1002/anie.202407118; 10.26434/chemrxiv-2023-pdw1d
176. Luo, J.; Davenport, M. T.; Ess, D. H.*; Liu, T. L. Electro/Ni Dual-Catalyzed Decarboxylative C(sp3)−C(sp2) Cross-Coupling Reactions of Carboxylates and Aryl Bromide. Angew. Chem. Int. Ed. 2024, 63, e202403844. https://doi.org/10.1002/anie.202403844; 10.26434/chemrxiv-2023-8cm07
175. Wheeler, J. I.; Schaefer, A. J.; Ess, D. H.* Trajectory Based Time-Resolved Mechanism for Benzene Reductive Elimination from Cyclopentadienyl Mo/W Phenyl Hydride Complexes. J. Phys. Chem. A. 2024, 128, 4775-4786. https://doi.org/10.1021/acs.jpca.4c01788
174. Schaefer, A. J.; Ess, D. H.* Vibrational synchronization and its reaction pathway influence from an entropic intermediate in a dirhodium catalyzed allylic C–H activation/Cope rearrangement reaction. Phys. Chem. Chem. Phys. 2024, 26, 11386-11394. https://doi.org/10.1039/D4CP00657G
173. Mpaata, P.; Miller, C. R.; Bonsrah, D. K.; Camp, A. B.; Ballard, K. M.; Angelie, L.; Kirkland, J.; Joy, J.; Hirschi, W. J.D; Smith, S. J.; Ess, D. H.; Andrus, M. B. Intramolecular Heteroatom and Styryl Diels–Alder Reactions, Asymmetric Cycloadditions of Chiral 3-Phenylallyl Maleic Esters. J. Org. Chem. 2024, 89, 3883-3893. https://pubs.acs.org/doi/abs/10.1021/acs.joc.3c02725
172. Sinhababu, S.; Singh, R. P.; Radzhabov, M. R.; Kumawat, J.; Ess, D. H.; Mankad, N. P. Coordination-induced O-H/N-H bond weakening by a redox non-innocent, aluminum containing radical. Nature Communications 2024, 15, 1315. https://www.nature.com/articles/s41467-024-45721-1
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. J. Chem. Inf. Model. 2024, ASAP.
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. J. Am. Chem. Soc. 2024, 146, 2452-2464.
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. Organometallics, 2024, 43, 40-47. ChemRxiv
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. J. Chem. Inf. Model. 2023, 63, 7412-7422.; ChemRxiv
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. Faraday Discussions, 2023, 247, 132-142.
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. Chem. Sci. 2023, 14, 9400-9408.
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. ACS Catal. 2023, 13, 10895-10907.
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. J. Org. Chem. 2023, 88, 11847-11864.
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. Organometallics, 2023, 42, 1890-1899. ChemRxiv.
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. J. Am. Chem. Soc. 2023, 145, 16355-16364. ChemRxiv.
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. J. Am. Chem. Soc. 2023, 145, 16130-16141. ChemRxiv.
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. Organometallics, 2023, 42, 1505-1512.
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. J. Phys. Chem. C 2023 127, 8539-8546. ChemRxiv.
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). J. Chem. Ed. 2023, 100, 1659-1663.
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. J. Am. Chem. Soc. 2023, 145, 7628-7637.
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. J. Comput. Chem. 2023, 44, 506-515.
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. J. Org. Chem. 2022, 87, 16250-16262.
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. J. Chem. Inf. Model. 2022, 62, 4672-4679.
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. J. Org. Chem. 2022, 87, 13573-13582.
152. Ess, D. H.*; Jelfs, K. E.; Kulik, H. J. Chemical design by artificial intelligence. J. Chem. Phys. 2022, 157, 120401.
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. Sci. Adv. 2022, 8, eadd 1594. DOI: 10.1126/sciadv.add1594
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. J. Phys. Org. Chem. 2022, 35, e4405.
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. J. Am. Chem. Soc. 2022, 144, 10943-10949.
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. Organometallics, 2022, 41, 581-593.
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. 2022, 41, 235-245.
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. J. Organometallic Chem. 2022, 961, 122251.
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.
2021
144. Ess, D. H.* Quasiclassical Direct Dynamics Trajectory Simulations of Organometallic Reactions. Acc. Chem. Res. 2021, 54, 4410-4422.
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. ACS Catal., 2021, 11, 14408-14416.
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.
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. ACS Catal. 2021, 11, 10179-10189.
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. ACS Catal. 2021, 11, 10394-10404.
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.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. Mater. Adv. 2021, 2, 4246-4254.
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. J. Am. Chem. Soc. 2021, 8367-8374.
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. 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.
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.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. 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.
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. Chem. Sci. 2020, 11, 10705-10717.
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. Chem. Sci. 2020, 9665-9674.
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. ACS Catal. 2020, 10, 9674-9683.
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.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. J. Phys. Chem. A 2020, 124, 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. 2020, 49, 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. 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 Spectra, 2020, 27, 014006.
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). Organometallics, 2020, 39, 1393-1403.
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, 49, 4811-4816.
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, 3, 386-392.
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.
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. 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.D; 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.D; Chuang, J.D; Pugh, S. L.D; Ess, D. H.* Paddle Ball Dynamics During Rh-Methyl to Rh-Methane s-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.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. 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 Ethane by 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.
2018
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.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. 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, 9, 7992-7999.
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. J. Am. Chem. Soc. 2018, 140, 11039-11045.
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. Organometallics, 2018, 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. 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. J. Org. Chem. 2018, 83, 2018-2026.
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. ACS Catal. 2018, 8, 1138-1142.
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. 2017, 139, 11184-11196.
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. ACS Catal. 2017, 7, 4796-4804.
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). Angew. Chem. Int. Ed. 2017, 56, 6312-6316.
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. Organometallics, 2017, 36, 109-113.
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. Science 2016, 353, 1144-1147. DOI: 10.1126/science.aaf8713.
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. ACS Catal. 2016, 6, 4312-4322.
86. Carlsen, R.; Ess, D. H.* Allylic amination reactivity of Ni, Pd, and Pt Heterobimetallic and Monometallic Complexes. Dalton Trans. 2016, 45, 9835-9840.
85. Xu, Q-L.; Keene, C.; Yousufuddin, M.; Ess, D. H.; Kürti, L. Practical Organocatalytic Synthesis of Functionalized Non-C2-Symmetrical Atropisomeric Biaryls. Angew. Chem. Int. Ed. 2016, 128, 576-581.
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. Structure and Bonding, Vol. 167, 2015, 163-178.
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. 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. 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. 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, 793, 248-255.
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. J. Am. Chem. Soc. 2015, 137, 7371-7378.
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. 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.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. J. Org. Chem. 2015, 80, 548-558.
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. J. Org. Chem. 2014, 79, 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. 2014, 53, 10490-10494.
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. 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. p-p 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. 2014, 136, 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, 343, 1232-1237.
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 2014, 343, 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-a-arylation of Ketones: Synthesis and Mechanism by DFT Calculations. J. Am. Chem. Soc. 2013, 135, 14048-14051.
60. Ghebreghiorgis, T.; Kirk, B. H.D; Aponick, A.; Ess, D. H.* Multiple Mechanisms in Pd(II)-catalyzed SN2' Reactions of Allylic Alcohols. J. Org. Chem. 2013, 78, 7664-7673.
59. Devarajan, D.; Doubleday, C. E.; Ess, D. H.* Theory of Divalent Main Group H2 Activation: Electronics and Quasiclassical Trajectories. Inorg. Chem. 2013, 52, 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. 2013, 135, 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.D; 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. Organometallics, 2013, 32, 1797-1806.
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. Org. Lett. 2012, 14, 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.D; 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. 2012, 134, 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. 2012, 137, 114112-114119.
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. Organometallics 2012, 31, 6041-6053.
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. 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. 2012, 51, 6710-6718.
45. Devarajan, D.; Ess, D. H.* Metal-Mediated Dihydrogen Activation. What Determines the Transition-State Geometry?. Inorg. Chem. 2012, 51, 6367-6375.
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. J. Phys. Chem. A 2012, 116, 4922-4929.
43. Ess, D. H.* Transition-Structure Catalog for Organic Reactions. J. Chem. Ed. 2012, 89, 817-818.
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. J. Chromatogr. A 2011, 1218, 8362-8369.
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. 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.D; Rodriguez, L.D; Ess, D. H.* Electron correlation and the stability of substituted alkenes. J. Phys. Org. Chem. 2011, 24, 1222-1228.
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. Org. Lett. 2011, 13, 1478-1481.
37. Kirk, B. H.D; 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.
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 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.
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 2010, 29, 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)-d-Stannyl Homoallylic Alcohols via Aldehyde Allylboration Using a-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 h5–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 a-Diazoketones. J. Org. Chem. 2004, 69, 9085-9089.