D. Ess

发表

Paddle Ball Dynamics during Conversion of a Rh–Methyl Hydride Complex to a Rh–Methane σ-Complex through Reductive Coupling

Samuel L. Pugh, Ryan Carlsen, Jordan R Jenkins, 2019, Organometallics.

Catalytic Mechanism and Efficiency of Methane Oxidation by Hg(II) in Sulfuric Acid and Comparison to Radical Initiated Conditions

Steven K. Butler, W. Goddard, R. Periana, 2016 .

Metal-mediated dihydrogen activation. What determines the transition-state geometry?

D. Ess, Deepa Devarajan, 2012, Inorganic chemistry.

Allylic amination reactivity of Ni, Pd, and Pt heterobimetallic and monometallic complexes.

Ryan Carlsen, D. Ess, 2016, Dalton transactions.

Direct dynamics analysis of the cationic Cp*(PMe3)Ir(CH3) methane C-H activation mechanism.

Ryan Carlsen, Jordan R Jenkins, D. Ess, 2019, Faraday discussions.

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.

Ryan Carlsen, D. Ess, N. Wohlgemuth, 2018, Journal of the American Chemical Society.

Theory of late-transition-metal alkyl and heteroatom bonding: analysis of Pt, Ru, Ir, and Rh complexes.

T. Gunnoe, D. Ess, Deepa Devarajan, 2012, Inorganic chemistry.

Facile and Regioselective C–H Bond Activation of Aromatic Substrates by an Fe(II) Complex Involving a Spin-Forbidden Pathway

T. Cundari, T. Gunnoe, D. Ess, 2013 .

Experimental and theoretical investigation of the scope of enantioselective ketone allylations employing Nakamura's allylzinc-bisoxazoline reagent.

D. Ess, A. Johnson, B. M. Loertscher, 2011, Bioorganic & medicinal chemistry letters.

Conceptual, Qualitative, and Quantitative Theories of 1,3‐Dipolar and Diels–Alder Cycloadditions Used in Synthesis

K. Houk, D. Ess, Gavin O. Jones, 2006 .

Transition state energy decomposition study of acetate-assisted and internal electrophilic substitution C−H bond activation by (acac-O,O)_2Ir(X) complexes (X = CH_3COO, OH)

W. Goddard, R. Periana, Jonas Oxgaard, 2008 .

Machine learning classification of disrotatory IRC and conrotatory non-IRC trajectory motion for cyclopropyl radical ring opening.

Steven M. Maley, Ryan Carlsen, D. Ess, 2021, Physical chemistry chemical physics : PCCP.

Mechanistic molecular motion of transition-metal mediated β-hydrogen transfer: quasiclassical trajectories reveal dynamically ballistic, dynamically unrelaxed, two step, and concerted mechanisms.

Ryan Carlsen, D. Ess, Joshua I. Wheeler, 2020, Dalton transactions.

Quantum-mechanical transition-state model combined with machine learning provides catalyst design features for selective Cr olefin oligomerization†

Steven M. Maley, S. Bischof, D. Ess, 2020, Chemical science.

Catalyzing pyramidal inversion: configurational lability of P-stereogenic phosphines via single electron oxidation.

D. Ess, A. T. Radosevich, K. Reichl, 2013, Journal of the American Chemical Society.

Transition-metal-free direct arylation: synthesis of halogenated 2-amino-2'-hydroxy-1,1'-biaryls and mechanism by DFT calculations.

D. Ess, Hongyin Gao, M. Yousufuddin, 2013, Journal of the American Chemical Society.

Theory of hydride-proton transfer (HPT) carbonyl reduction by [Os(III)(tpy)(Cl)(NH═CHCH(3))(NSAr)].

T. Meyer, D. Ess, C. Schauer, 2010, Journal of the American Chemical Society.

Nickelation of PCP- and POCOP-Type Pincer Ligands: Kinetics and Mechanism

Boris Vabre, D. Zargarian, D. Ess, 2012 .

Transition-state metal aryl bond stability determines regioselectivity in palladium acetate mediated C-H bond activation of heteroarenes.

D. Ess, A. Petit, J. Flygare, 2012, Organic letters.

Synthetic investigations of low-coordinate (N-phosphino-amidinate) nickel chemistry: agostic alkyl complexes and benzene insertion into Ni-H.

Michael J. Ferguson, M. Ferguson, D. Ess, 2020, Dalton transactions.

Spectroscopic ellipsometry of SU‐8 photoresist from 190 to 1680 nm (0.740–6.50 eV)

Cody V. Cushman, M. Linford, Shiladitya Chatterjee, 2020, Surface and Interface Analysis.

Dinickel Catalyzed Vinylidene-Alkene Cyclization Reactions.

J. Kirkland, D. Ess, C. Uyeda, 2021, ACS catalysis.

A mechanistic change results in 100 times faster CH functionalization for ethane versus methane by a homogeneous Pt catalyst.

R. Periana, S. Bischof, B. Hashiguchi, 2014, Journal of the American Chemical Society.

Transition-state charge transfer reveals electrophilic, ambiphilic, and nucleophilic carbon-hydrogen bond activation.

W. Goddard, R. Periana, Robert J Nielsen, 2009, Journal of the American Chemical Society.

Oxy-functionalization of nucleophilic rhenium(I) metal carbon bonds catalyzed by selenium(IV).

W. Goddard, R. Periana, Robert J Nielsen, 2009, Journal of the American Chemical Society.

Benzene C−H Bond Activation in Carboxylic Acids Catalyzed by O-Donor Iridium(III) Complexes: An Experimental and Density Functional Study

W. Goddard, R. Periana, Robert J Nielsen, 2010 .

Origin of fast catalysis in allylic amination reactions catalyzed by Pd-Ti heterobimetallic complexes.

Stacey J. Smith, D. Ess, D. Michaelis, 2015, Journal of the American Chemical Society.

Carbene Character in a Series of Neutral PCcarbeneP Cobalt(I) Complexes – Radical Carbenes Versus Nucleophilic Carbenes

Marissa L. Clapson, Jian-Bin Lin, J. Kirkland, 2021, Organometallics.

Mechanistic molecular motion of transition-metal mediated β-hydrogen transfer: quasiclassical trajectories reveal dynamically ballistic, dynamically unrelaxed, two step, and concerted mechanisms.

Ryan Carlsen, D. Ess, Joshua I. Wheeler, 2020, Dalton transactions.

Selective C-H Functionalization of Methane and Ethane by a Molecular SbV Complex.

R. Periana, N. Gunsalus, Anjaneyulu Koppaka, 2019, Angewandte Chemie.

A nickel complex with a biscarbene pincer-type ligand shows high electrocatalytic reduction of CO2 over H2O.

Yujie Sun, Meili Sheng, D. Ess, 2015, Dalton transactions.

Mechanism of efficient anti-Markovnikov olefin hydroarylation catalyzed by homogeneous Ir(III) complexes

W. Goddard, R. Periana, Jonas Oxgaard, 2011 .

Rapid heteroatom transfer to arylmetals utilizing multifunctional reagent scaffolds.

D. Ess, Hongyin Gao, Doo-Hyun Kwon, 2017, Nature chemistry.

Reactivity and regioselectivity in 1,3-dipolar cycloadditions of azides to strained alkynes and alkenes: a computational study.

K. Houk, D. Ess, Gavin O. Jones, 2009, Journal of the American Chemical Society.

Transition states of strain-promoted metal-free click chemistry: 1,3-dipolar cycloadditions of phenyl azide and cyclooctynes.

K. Houk, D. Ess, Gavin O. Jones, 2008, Organic letters.

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

K. Houk, D. Ess, Gavin O. Jones, 2005 .

Thermodynamic control of 1,3-boratropic shifts of α- and γ-stannyl-substituted allylboranes: hyperconjugation outweighs steric effects.

W. Roush, D. Ess, Ming Z. Chen, 2011, Organic letters.

Quantum-mechanical study of 10-R-9-borabicyclo[3.3.2]decane alkene hydroboration.

W. Roush, D. Ess, Ming Z. Chen, 2009, The Journal of organic chemistry.

Protonated alcohols are examples of complete charge-shift bonds.

S. Shaik, B. Braïda, M. Coote, 2014, The Journal of organic chemistry.

Practical Singly and Doubly Electrophilic Aminating Agents: A New, More Sustainable Platform for Carbon-Nitrogen Bond Formation.

Guigen Li, D. Ess, S. Sutton, 2017, Journal of the American Chemical Society.

Activation-strain analysis reveals unexpected origin of fast reactivity in heteroaromatic azadiene inverse-electron-demand diels-alder cycloadditions.

F. Bickelhaupt, D. Ess, Israel Fernández, 2015, The Journal of organic chemistry.

Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts

Steven M. Maley, Q. Yang, S. Bischof, 2022, Journal of computational chemistry.

Time-Resolved Ultraviolet–Infrared Experiments Suggest Fe–Cu Dinuclear Arene Borylation Catalyst Can Be Photoactivated

M. Asplund, D. Ess, D. Michaelis, 2021 .

Computational Assessment and Understanding of C6 Product Selectivity for Chromium Phosphinoamidine Catalyzed Ethylene Trimerization

Nathan T. Morgan, Steven M. Maley, S. Bischof, 2021, Journal of Organometallic Chemistry.

C-O and C-N Functionalization of Cationic, NCN-Type Pincer Complexes of Trivalent Nickel: Mechanism, Selectivity, and Kinetic Isotope Effect.

D. Zargarian, D. Ess, Y. Canac, 2019, Inorganic chemistry.

Dynamically Bifurcating Hydride Transfer Mechanism and Origin of Inverse Isotope Effect for Heterodinuclear AgRu-Catalyzed Alkyne Semihydrogenation

D. Ess, N. Mankad, Neal P. Mankad, 2019, ACS Catalysis.

Challenge of Using Practical DFT to Model Fe Pendant Donor Diimine Catalyzed Ethylene Oligomerization

S. Bischof, D. Ess, B. Small, 2019, The Journal of Physical Chemistry C.

Alkene Isomerization–Hydroboration Catalyzed by First-Row Transition-Metal (Mn, Fe, Co, and Ni) N-Phosphinoamidinate Complexes: Origin of Reactivity and Selectivity

R. McDonald, M. Ferguson, S. Bischof, 2018, ACS Catalysis.

Direct Primary Amination of Alkylmetals with NH-Oxaziridine.

D. Ess, Doo-Hyun Kwon, L. Kürti, 2018, Organic letters.

Electrophilic Impact of High-Oxidation State Main-Group Metal and Ligands on Alkane C–H Activation and Functionalization Reactions

R. Periana, D. Ess, Michael M. Konnick, 2018, Organometallics.

Why Two Metals Are Better Than One for Heterodinuclear Cobalt–Zirconium-Catalyzed Kumada Coupling

D. Ess, Christine M. Thomas, Doo-Hyun Kwon, 2018, Organometallics.

Catalytic Dinuclear Nickel Spin Crossover Mechanism and Selectivity for Alkyne Cyclotrimerization

D. Ess, C. Uyeda, Matthew S. Proctor, 2017 .

Arene C–H Functionalization by p-Block Metal Tl(III) Occurs at the Borderline of C–H Activation and Electron Transfer

Steven K. Butler, R. Periana, D. Ess, 2017 .

Dehydrogenative B-H/C(sp3 )-H Benzylic Borylation within the Coordination Sphere of Platinum(II).

Michael J. Ferguson, R. McDonald, M. Ferguson, 2017, Angewandte Chemie.

Practical Organocatalytic Synthesis of Functionalized Non-C2-Symmetrical Atropisomeric Biaryls.

D. Ess, Hongyin Gao, Qinglong Xu, 2016, Angewandte Chemie.

Mechanism and Catalytic Impact of Ir–Ta Heterobimetallic and Ir–P Transition Metal/Main Group Interactions on Alkene Hydrogenation

R. Bergman, D. Ess, Ying Zhang, 2015 .

Phosphine and N-heterocyclic carbene ligands on Pt(II) shift selectivity from ethylene hydrophenylation toward benzene vinylation

T. Gunnoe, D. Ess, Bradley A. McKeown, 2015 .

Synthesis and Reactivity of a Neutral, Three-Coordinate Platinum(II) Complex Featuring Terminal Amido Ligation.

Michael J. Ferguson, M. Ferguson, S. Bischof, 2015, Angewandte Chemie.

Contrasting Mechanisms and Reactivity of Tl(III), Hg(II), and Co(III) for Alkane C–H Functionalization

R. Periana, B. Hashiguchi, D. Ess, 2015 .

Selective access to E- and Z-ΔIle-containing peptides via a stereospecific E2 dehydration and an O → N acyl transfer.

Joseph M. Cardon, Zhiwei Ma, D. Ess, 2014, Organic letters.

Rapid synthesis of fused N-heterocycles by transition-metal-free electrophilic amination of arene C-H bonds.

D. Ess, Hongyin Gao, Qinglong Xu, 2014, Angewandte Chemie.

1,2-Addition of dihydrogen across rhodium(III)-OMe bonds.

T. Gunnoe, D. Ess, Deepa Devarajan, 2014, Inorganic chemistry.

Multiple mechanisms in Pd(II)-catalyzed S(N)2' reactions of allylic alcohols.

D. Ess, A. Aponick, Thomas Ghebreghiorgis, 2013, The Journal of organic chemistry.

Aerobic, transition-metal-free, direct, and regiospecific mono-α-arylation of ketones: synthesis and mechanism by DFT calculations.

D. Ess, Hongyin Gao, Qinglong Xu, 2013, Journal of the American Chemical Society.

The importance of hydrogen bonding to stereoselectivity and catalyst turnover in gold-catalyzed cyclization of monoallylic diols.

D. Ess, A. Aponick, B. Biannic, 2012, Journal of the American Chemical Society.

Elusive metal-free primary amination of arylboronic acids: synthetic studies and mechanism by density functional theory.

J. Falck, D. Ess, Chen Zhu, 2012, Journal of the American Chemical Society.

Quantum mechanical transition-state analysis reveals the precise origin of stereoselectivity in chiral quaternary cinchonidinium phase-transfer catalyzed enolate allylation.

D. Ess, M. Andrus, Thomas C Cook, 2012, Organic letters.

Quantum-mechanical transition-state model combined with machine learning provides catalyst design features for selective Cr olefin oligomerization

Steven M. Maley, S. Bischof, D. Ess, 2020, Chemical science.

Demonstration of High-Throughput Building Block and Composition Analysis of Metal-Organic Frameworks

D. Ess, J. Mendez-Arroyo, Bo Yang, 2022, J. Chem. Inf. Model..

Why Less Coordination Provides Higher Reactivity Chromium Phosphinoamidine Ethylene Trimerization Catalysts

Steven M. Maley, S. Bischof, D. Ess, 2020 .

Thinking out of the black box: accurate barrier heights of 1,3-dipolar cycloadditions of ozone with acetylene and ethylene.

K. Houk, S. Wheeler, D. Ess, 2008, The journal of physical chemistry. A.

A New Stepwise Mechanism for Formation of a Metallacyclobutane via a Singlet Diradical Intermediate

D. Ess, Jack Fuller, R. Hughes, 2015 .

Heterolytic Benzene C−H Activation by a Cyclometalated Iridium(III) Dihydroxo Pyridyl Complex: Synthesis, Hydrogen−Deuterium Exchange, and Density Functional Study

W. Goddard, R. Periana, Jonas Oxgaard, 2009 .

H/D exchange under mild conditions in arenes and unactivated alkanes with C6D6 and D2O using rigid, electron-rich iridium PCP pincer complexes†

B. Gelfand, D. Ess, W. Piers, 2020, Chemical science.

Selective CH functionalization of methane, ethane, and propane by a perfluoroarene iodine(III) complex.

J. Groves, R. Periana, T. Gunnoe, 2014, Angewandte Chemie.

Base accelerated generation of N2 and NH3 from an osmium nitride

R. Periana, S. Bischof, B. Hashiguchi, 2014 .

Proton-coupled electron transfer.

A. Paul, T. Meyer, C. J. Gagliardi, 2012, Chemical reviews.

Direct Stereospecific Synthesis of Unprotected NH / NMe Aziridines from Olefins

J. Falck, D. Ess, Deepa Devarajan, 2014 .

Quantum mechanical inspection of the Diels–Alder approach to biaryls mechanism

D. Ess, Brian H. Kirk, 2011 .

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.

R. Periana, J. Kirkland, Anjaneyulu Koppaka, 2022, The Journal of organic chemistry.

Cu(II) carboxylate arene C─H functionalization: Tuning for nonradical pathways

S. Chen, Junqi Chen, D. Dickie, 2022, Science advances.

Catalysis with a Skip: Dynamically Coupled Addition, Proton Transfer, and Elimination During Au- and Pd-Catalyzed Diol Cyclization

D. Ess, Matthew S. Teynor, Windsor Scott, 2021, ACS Catalysis.

Semiempirical Peak Fitting Guided by Ab Initio Calculations of X-ray Photoelectron Spectroscopy Narrow Scans of Chemisorbed, Fluorinated Silanes.

Brian I. Johnson, Tahereh G. Avval, M. Linford, 2020, Langmuir : the ACS journal of surfaces and colloids.

Mechanisms and Reactivity of Tl(III) Main-Group-Metal–Alkyl Functionalization in Water

R. Periana, D. Ess, Michael M. Konnick, 2018, Organometallics.

Experimental realization of catalytic CH4 hydroxylation predicted for an iridium NNC pincer complex, demonstrating thermal, protic, and oxidant stability.

W. Goddard, R. Periana, Jonas Oxgaard, 2009, Chemical communications.

Facile oxy-functionalization of a nucleophilic metal alkyl with a cis-dioxo metal species via a (2+3) transition state.

W. Goddard, R. Periana, Robert J Nielsen, 2008, Angewandte Chemie.

Supermetal: SbF5-mediated methane oxidation occurs by C-H activation and isobutane oxidation occurs by hydride transfer.

R. Periana, D. Ess, Michael M. Konnick, 2019, Dalton transactions.

Microwave- and Thermally Promoted Iminyl Radical Cyclizations: A Versatile Method for the Synthesis of Functionalized Pyrrolines.

J. Singh, D. Ess, S. Castle, 2022, The Journal of organic chemistry.

π–π Interaction Energies as Determinants of the Photodimerization of Mono-, Di-, and Triazastilbenes

A. Parent, J. Katzenellenbogen, D. Ess, 2014, The Journal of organic chemistry.

Intermolecular N-H oxidative addition of ammonia, alkylamines, and arylamines to a planar σ(3)-phosphorus compound via an entropy-controlled electrophilic mechanism.

R. Rioux, D. Ess, Deepa Devarajan, 2014, Journal of the American Chemical Society.

Reversible interconversion between a monomeric iridium hydroxo and a dinuclear iridium μ-oxo complex.

D. Ess, W. Piers, M. Parvez, 2014, Journal of the American Chemical Society.

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.

W. Roush, D. Ess, J. Kister, 2013, Organic letters.

Organocatalytic aryl-aryl bond formation: an atroposelective [3,3]-rearrangement approach to BINAM derivatives.

D. Ess, Hongyin Gao, L. Kürti, 2013, Journal of the American Chemical Society.

Bimetallic Cooperativity with a 2-Phosphinoimidazole-Derived Pd(II) Dimer Enables Naphthalene Synthesis via dimeric Pd(III) Catalysis

Stacey J. Smith, D. Ess, Gabriel A. Valdivia-Berroeta, 2020 .

Direct Stereospecific Synthesis of Unprotected N-H and N-Me Aziridines from Olefins

J. Falck, D. Ess, Deepa Devarajan, 2014, Science.

Computational Evaluation and Design of Polyethylene Zirconocene Catalysts with Noncovalent Dispersion Interactions

Steven M. Maley, Q. Yang, S. Bischof, 2022, Organometallics.

Design and Optimization of Catalysts Based on Mechanistic Insights Derived from Quantum Chemical Reaction Modeling.

M. Baik, M. Sundararajan, D. Ess, 2019, Chemical reviews.

Computational study on the mechanism and selectivity of C-H bond activation and dehydrogenative functionalization in the synthesis of rhazinilam.

D. Ess, C. S. Ellis, 2011, The Journal of organic chemistry.

Dirhodium-catalyzed C-H arene amination using hydroxylamines

J. Falck, Zhiwei Ma, D. Ess, 2016, Science.

Synthesis and relative stability of 3,5-diacyl-4,5-dihydro-1H-pyrazoles prepared by dipolar cycloaddition of enones and alpha-diazoketones.

K. Houk, M. Jung, D. Ess, 2004, The Journal of organic chemistry.

Insights into base-free OsO4-catalyzed aminohydroxylations employing chiral ligands.

Joseph M. Cardon, D. Ess, S. Castle, 2019, Tetrahedron.

Synthesis of Structurally Diverse 3-, 4-, 5-, and 6-Membered Heterocycles from Diisopropyl Iminomalonates and Soft C-Nucleophiles.

D. Ess, M. Yousufuddin, Doo-Hyun Kwon, 2019, The Journal of organic chemistry.

Computational study of carbon–hydrogen bond deprotonation by alkali metal superbases

T. Cundari, R. Periana, D. Ess, 2013 .

Conceptual, Qualitative, and Quantitative Theories of 1,3-Dipolar and Diels—Alder Cycloadditions Used in Synthesis

K. Houk, D. Ess, Gavin O. Jones, 2007 .

Theory of 1,3-dipolar cycloadditions: distortion/interaction and frontier molecular orbital models.

K N Houk, K. Houk, D. Ess, 2008, Journal of the American Chemical Society.

Distortion/interaction energy control of 1,3-dipolar cycloaddition reactivity.

K N Houk, K. Houk, D. Ess, 2007, Journal of the American Chemical Society.

Lewis acid catalysis alters the shapes and products of bis-pericyclic Diels-Alder transition states.

K. Houk, V. Aviyente, D. Ess, 2007, Journal of the American Chemical Society.

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

W. Goddard, R. Periana, D. Ess, 2010 .

Enantioselective synthesis of (E)-delta-stannyl homoallylic alcohols via aldehyde allylboration using alpha-stannylallylboranes generated by allene hydroboration followed by a highly diastereoselective 1,3-boratropic shift.

W. Roush, D. Ess, Ming Z. Chen, 2010, Journal of the American Chemical Society.

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.

W. Roush, D. Ess, Ming Z. Chen, 2009, Organic letters.

Computational Transition-State Design Provides Experimentally Verified Cr(P,N) Catalysts for Control of Ethylene Trimerization and Tetramerization

S. Bischof, D. Ess, Jack Fuller, 2018 .

Bifurcations on potential energy surfaces of organic reactions.

Lai Xu, Steven E Wheeler, Steven E. Wheeler, 2008, Angewandte Chemie.

Experiment and Theory of Bimetallic Pd-Catalyzed α-Arylation and Annulation for Naphthalene Synthesis

Stacey J. Smith, D. Ess, Gabriel A. Valdivia-Berroeta, 2021, ACS Catalysis.

Effect of Lewis acid catalysts on Diels-Alder and hetero-Diels-Alder cycloadditions sharing a common transition state.

K. Houk, V. Aviyente, D. Ess, 2008, The Journal of organic chemistry.

Main-Group Compounds Selectively Oxidize Mixtures of Methane, Ethane, and Propane to Alcohol Esters

R. Periana, N. Gunsalus, S. Bischof, 2014, Science.

Relationship Between Energy Landscape Shape and Dynamics Trajectory Outcomes for Methane C–H Activation by Cationic Cp*(PMe3)Ir/Rh/Co(CH3)

Ryan Carlsen, D. Ess, Matthew S. Teynor, 2020 .

SN2 and E2 Branching of Main-Group-Metal Alkyl Intermediates in Alkane CH Oxidation: Mechanistic Investigation Using Isotopically Labeled Main-Group-Metal Alkyls

R. Periana, N. Gunsalus, Anjaneyulu Koppaka, 2020 .

Theory of divalent main group H2 activation: electronics and quasiclassical trajectories.

C. Doubleday, D. Ess, Deepa Devarajan, 2013, Inorganic chemistry.

Experiments and Direct Dynamics Simulations that Probe η2-Arene/Aryl-Hydride Equilibria of Tungsten Benzene Complexes.

D. Dickie, D. Ess, W. Harman, 2020, Journal of the American Chemical Society.

Monosubstituted, Anionic Imidazolyl Ligands from N−H NHC Precursors and Their Activity in Pd‐Catalyzed Cross‐Coupling Reactions

Stacey J. Smith, D. Ess, Gabriel A. Valdivia-Berroeta, 2020 .

Bifurcations on Potential Energy Surfaces of Organic Reactions

K. Houk, S. Wheeler, D. Ess, 2008 .

Precursor transformation during molecular oxidation catalysis with organometallic iridium complexes.

Stafford W. Sheehan, G. Brudvig, A. R. Parent, 2013, Journal of the American Chemical Society.

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.

K. Houk, D. Ess, 2005, The journal of physical chemistry. A.

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.

D. Ess, A. Schouten, Bo Yang, 2021, Journal of the American Chemical Society.

Timing and Structures of σ-Bond Metathesis C–H Activation Reactions from Quasiclassical Direct Dynamics Simulations

Steven M. Maley, Ryan Carlsen, D. Ess, 2021 .

Functionalization/passivation of porous graphitic carbon with di-tert-amylperoxide.

Robert C. Davis, M. Linford, Zihua Zhu, 2011, Journal of chromatography. A.

Theory and Experiment Demonstrate that Sb(V)-Promoted Methane C-H Activation and Functionalization Outcompete Superacid Protonolysis in Sulfuric Acid.

R. Periana, Anjaneyulu Koppaka, D. Ess, 2021, Journal of the American Chemical Society.

Unrestricted prescriptions for open-shell singlet diradicals: using economical ab initio and density functional theory to calculate singlet-triplet gaps and bond dissociation curves.

D. Ess, Thomas C Cook, 2012, The journal of physical chemistry. A.

Selective N Functionalization of Methane and Ethane to Aminated Derivatives by Main-Group-Directed C–H Activation

R. Periana, Stacey J. Smith, N. Gunsalus, 2019, Organometallics.

Singlet-triplet energy gaps for diradicals from fractional-spin density-functional theory.

Weitao Yang, Xiangqian Hu, D. Ess, 2011, The journal of physical chemistry. A.

Rearrangement of Iridabenzvalenes to Iridabenzenes and/or η5-Cyclopentadienyliridium(I) Complexes: Experimental and Computational Analysis of the Influence of Silyl Ring Substituents and Phosphine Ligands§

K. Houk, M. Haley, D. Ess, 2007 .

Variational fractional-spin density-functional theory for diradicals.

Weitao Yang, Xiangqian Hu, D. Ess, 2012, The Journal of chemical physics.

Machine Learning Analysis of Direct Dynamics Trajectory Outcomes for Thermal Deazetization of 2,3-Diazabicyclo[2.2.1]hept-2-ene.

Samuel L. Pugh, Steven M. Maley, Ryan Carlsen, 2020, The journal of physical chemistry. A.

Organocatalytic nitrogen transfer to unactivated olefins via transient oxaziridines

J. Siitonen, D. Ess, Xinhao Zhang, 2020, Nature Catalysis.

Density functional reactivity theory characterizes charge separation propensity in proton-coupled electron transfer reactions.

Shubin Liu, D. Ess, C. Schauer, 2011, The journal of physical chemistry. A.

Electron correlation and the stability of substituted alkenes

D. Ess, Preston S. Stewart, L. Rodriguez, 2011 .

The synthesis of dichlorodiazirine and the generation of dichlorocarbene: spectroscopy and structure of dichlorocarbene ylides.

K. Houk, R. Moss, K. Krogh-Jespersen, 2007, Journal of the American Chemical Society.

Quasiclassical Direct Dynamics Trajectory Simulations of Organometallic Reactions.

D. Ess, 2021, Accounts of chemical research.

Ligand Lone-Pair Influence on Hydrocarbon C-H Activation. A Computational Perspective

W. Goddard, T. Cundari, R. Periana, 2010 .

The Electronics of CH Activation by Energy Decomposition Analysis: From Transition Metals to Main-Group Metals

D. Ess, Clinton R. King, Samantha J. Gustafson, 2015 .

Transition-Structure Catalog of Organic Reactions

D. Ess, 2012 .

Transition-Metal-Free Direct Arylation: Synthesis of Halogenated 2-Amino-2′-hydroxy-1,1′-biaryls and Mechanism by DFT Calculations.

D. Ess, Hongyin Gao, M. Yousufuddin, 2013 .

Cyclometalation of 6-Phenyl-2,2′-Bipyridine and Iridium: Synthesis, Characterization, and Reactivity Studies

R. Periana, D. Ess, M. Yousufuddin, 2009 .

Transition-State Analysis Reveals Unexpected Coordination-Specific Reactivity That Drives Alkene Dimerization by Sulfated Metal–Organic Frameworks

D. Ess, J. Mendez-Arroyo, Bo Yang, 2023, The Journal of Physical Chemistry C.

Multiple pathways for benzyl alcohol oxidation by Ru(V)═O3+ and Ru(IV)═O2+.

Michael R. Norris, Javier J. Concepcion, A. Paul, 2011, Inorganic chemistry.

Direct Dynamics Trajectories Demonstrate Dynamic Matching and Nonstatistical Radical Pair Intermediates during Fe-Oxo-Mediated C-H Functionalization Reactions.

D. Ess, J. Joy, 2023, Journal of the American Chemical Society.

Distortion, interaction, and conceptual DFT perspectives of MO4-alkene (M = Os, Re, Tc, Mn) cycloadditions.

D. Ess, 2009, The Journal of organic chemistry.

Machine Learning Analysis of Dynamic‐Dependent Bond Formation in Trajectories with Consecutive Transition States

D. Ess, Jesse Melville, Cal Hargis, 2022, Journal of Physical Organic Chemistry.

Automated Construction and Optimization Combined with Machine Learning to Generate Pt(II) Methane C–H Activation Transition States

S. Chen, D. Ess, David Balcells, 2021, Topics in Catalysis.

Density functional steric analysis of linear and branched alkanes.

Shubin Liu, D. Ess, F. de Proft, 2010, The journal of physical chemistry. A.

Dynamic-dependent selectivity in a bisphosphine iron spin crossover C–H insertion/π-coordination reaction

J. Kirkland, D. Ess, Michael T. Davenport, 2023, Chemical Science.

Understanding Formation and Roles of NiII Aryl Amido and NiIII Aryl Amido Intermediates in Ni-Catalyzed Electrochemical Aryl Amination Reactions.

T. L. Liu, S. Minteer, D. Ess, 2023, Journal of the American Chemical Society.

Exploring Cuneanes as Potential Benzene Isosteres and Energetic Materials: Scope and Mechanistic Investigations into Regioselective Rearrangements from Cubanes.

Nathan T. Morgan, E. Byrd, R. Paton, 2023, Journal of the American Chemical Society.

Chemical design by artificial intelligence.

H. Kulik, K. Jelfs, D. Ess, 2022, The Journal of chemical physics.

Computational determination of coordination structure impact on adsorption and acidity of pristine and sulfated MOF-808

D. Ess, Jia-Jia Yao, Joshua I. Wheeler, 2021, Materials Advances.

Precursor transformation during molecular oxidation catalysis with organometallic iridium complexes.

Stafford W. Sheehan, A. R. Parent, R. Crabtree, 2013, Journal of the American Chemical Society.

Transition-state charge transfer reveals electrophilic, ambiphilic, and nucleophilic carbon-hydrogen bond activation.

W. Goddard, R. Periana, D. Ess, 2009, Journal of the American Chemical Society.

Multiple pathways for benzyl alcohol oxidation by Ru(V)═O3+ and Ru(IV)═O2+.

Michael R. Norris, Javier J. Concepcion, A. Paul, 2011, Inorganic chemistry.

ReaLigands: A Ligand Library Cultivated from Experiment and Intended for Molecular Computational Catalyst Design

D. Ess, Shu-Sen Chen, Zack Meyer, 2023, J. Chem. Inf. Model..

W. Roush, D. Ess, Ming Z. Chen, 2010, Journal of the American Chemical Society.

Reversible interconversion between a monomeric iridium hydroxo and a dinuclear iridium μ-oxo complex.

D. Ess, W. Piers, M. Parvez, 2014, Journal of the American Chemical Society.

Mechanism and kinetics of copper complexes binding to the influenza A M2 S31N and S31N/G34E channels.

D. Busath, D. Ess, K. McGuire, 2020, Biophysical journal.

Mechanism and kinetics of copper complexes binding to the influenza A M2 channel

D. Busath, D. Ess, K. McGuire, 2020, bioRxiv.

Rapid heteroatom transfer to arylmetals utilizing multifunctional reagent scaffolds.

D. Ess, Hongyin Gao, Doo-Hyun Kwon, 2017, Nature chemistry.

Directing-Group-Free Arene C(sp2)-H Amination Using Bulky Aminium Radicals and DFT Analysis of Regioselectivity.

D. Ess, L. Kürti, Young-Do Kwon, 2023, Journal of Organic Chemistry.

Coordination-induced O-H/N-H bond weakening by a redox non-innocent, aluminum-containing radical

D. Ess, Neal P. Mankad, S. Sinhababu, 2024, Nature communications.

1,2-Addition of dihydrogen across rhodium(III)-OMe bonds.

T. Gunnoe, D. Ess, Deepa Devarajan, 2014, Inorganic chemistry.

Dinuclear Influence on the Mechanism, Reactivity, and Selectivity During Rh–Al-Catalyzed Aryl Ether C–O Bond Reduction/Defunctionalization

D. Ess, J. Kumawat, Iran Daniela Macias, 2023, Organometallics.

Machine Learning Models for Predicting Zirconocene Properties and Barriers

D. Ess, Maliheh Shaban Tameh, J. Kumawat, 2024, J. Chem. Inf. Model..

Introduction: Computational Design of Catalysts from Molecules to Materials.

L. Gagliardi, D. Ess, S. Hammes‐Schiffer, 2019, Chemical reviews.