Daniel H Ess (Daniel Ess)

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 46

Top Topics

Density Functional Theory

Machine Learning

Raman Spectroscopy

Top Venues

Journal of the American Chemical Society

Journal of chemical information and modeling

The Journal of organic chemistry

The journal of physical chemistry. A

This page only lists publications with an associated author ORCID identifier.

Publications

Justin K Kirkland, Jugal Kumawat, Maliheh Shaban Tameh, Tyson Tolman, Allison C Lambert, Graham R Lief, Qing Yang, Daniel H Ess
Machine Learning Models for Predicting Zirconocene Properties and Barriers. Journal of chemical information and modeling 64 (3) (2024)
Anthony J Schaefer, Daniel H Ess
Vibrational synchronization and its reaction pathway influence from an entropic intermediate in a dirhodium catalyzed allylic C-H activation/Cope rearrangement reaction. Physical chemistry chemical physics : PCCP 26 (15) (2024)
Joshua I Wheeler, Anthony J Schaefer, Daniel H Ess
Trajectory-Based Time-Resolved Mechanism for Benzene Reductive Elimination from Cyclopentadienyl Mo/W Phenyl Hydride Complexes. The journal of physical chemistry. A 128 (24) (2024)
Justin K Kirkland, Jugal Kumawat, Maliheh Shaban Tameh, Tyson Tolman, Allison C Lambert, Graham R Lief, Qing Yang, Daniel H Ess
Machine Learning Models for Predicting Zirconocene Properties and Barriers. Journal of chemical information and modeling 64 (3) (2024)
Jyothish Joy, Anthony J Schaefer, Matthew S Teynor, Daniel H Ess
Dynamical Origin of Rebound versus Dissociation Selectivity during Fe-Oxo-Mediated C-H Functionalization Reactions. Journal of the American Chemical Society (2024)
Joshua I Wheeler, Anthony J Schaefer, Daniel H Ess
Trajectory-Based Time-Resolved Mechanism for Benzene Reductive Elimination from Cyclopentadienyl Mo/W Phenyl Hydride Complexes. The journal of physical chemistry. A (2024)
Christopher K Webber, Fanji Kong, Jugal Kumawat, Jyothish Joy, Erica K Richardson, Paolo Siano, Diane A Dickie, Daniel H Ess, T Brent Gunnoe
Synthesis of Quinoline-Based Pt-Sb Complexes with L- or Z-Type Interaction: Ligand-Controlled Redox via Anion Transfer. Organometallics 43 (17) (2024)
Justin K Kirkland, Jugal Kumawat, Maliheh Shaban Tameh, Tyson Tolman, Allison C Lambert, Graham R Lief, Qing Yang, Daniel H Ess
Machine Learning Models for Predicting Zirconocene Properties and Barriers. Journal of chemical information and modeling 64 (3) (2024)
Justin K Kirkland, Jugal Kumawat, Maliheh Shaban Tameh, Tyson Tolman, Allison C Lambert, Graham R Lief, Qing Yang, Daniel H Ess
Machine Learning Models for Predicting Zirconocene Properties and Barriers. Journal of chemical information and modeling (2024)
Jyothish Joy, Anthony J Schaefer, Matthew S Teynor, Daniel H Ess
Dynamical Origin of Rebound versus Dissociation Selectivity during Fe-Oxo-Mediated C-H Functionalization Reactions. Journal of the American Chemical Society 146 (4) (2024)
Justin K Kirkland, Jugal Kumawat, Maliheh Shaban Tameh, Tyson Tolman, Allison C Lambert, Graham R Lief, Qing Yang, Daniel H Ess
Machine Learning Models for Predicting Zirconocene Properties and Barriers. Journal of chemical information and modeling 64 (3) (2024)
Anthony J Schaefer, Daniel H Ess
Vibrational synchronization and its reaction pathway influence from an entropic intermediate in a dirhodium catalyzed allylic C-H activation/Cope rearrangement reaction. Physical chemistry chemical physics : PCCP (2024)
Jeong-Yu Son, Santeri Aikonen, Nathan Morgan, Alexander S Harmata, Matthew L Gettings, Rosario C Sausa, Edward F C Byrd, Daniel H Ess, Robert S Paton, Corey R J Stephenson
Exploring Cuneanes as Potential Benzene Isosteres and Energetic Materials: Scope and Mechanistic Investigations into Regioselective Rearrangements from Cubanes. Journal of the American Chemical Society (2023)
Jian Luo, Michael T Davenport, Arianna Carter, Daniel H Ess, Tianbiao Leo Liu
Mechanistic studies of Ni-catalyzed electrochemical homo-coupling reactions of aryl halides. Faraday discussions (2023)
Nicole Erin Behnke, Young-Do Kwon, Michael T Davenport, Daniel H Ess, László Kürti
Directing-Group-Free Arene C(sp 2 )-H Amination Using Bulky Aminium Radicals and DFT Analysis of Regioselectivity. The Journal of organic chemistry (2023)
Jyothish Joy, Daniel H Ess
Direct Dynamics Trajectories Demonstrate Dynamic Matching and Nonstatistical Radical Pair Intermediates during Fe-Oxo-Mediated C-H Functionalization Reactions. Journal of the American Chemical Society (2023)
Michael T Davenport, Justin K Kirkland, Daniel H Ess
Dynamic-dependent selectivity in a bisphosphine iron spin crossover C-H insertion/π-coordination reaction. Chemical science 14 (35) (2023)
Jian Luo, Michael T Davenport, Chad Callister, Shelley D Minteer, Daniel H Ess, Tianbiao Leo Liu
Understanding Formation and Roles of Ni II Aryl Amido and Ni III Aryl Amido Intermediates in Ni-Catalyzed Electrochemical Aryl Amination Reactions. Journal of the American Chemical Society (2023)
Shu-Sen Chen, Zack Meyer, Brendan Jensen, Alex Kraus, Allison Lambert, Daniel H Ess
ReaLigands: A Ligand Library Cultivated from Experiment and Intended for Molecular Computational Catalyst Design. Journal of chemical information and modeling (2023)
Padmanabha V Kattamuri, Jidong Zhao, Tamal Kanti Das, Juha H Siitonen, Nathan Morgan, Daniel H Ess, László Kürti
Aza -Quasi-Favorskii Reaction: Construction of Highly Substituted Aziridines through a Concerted Multibond Rearrangement Process. Journal of the American Chemical Society 144 (24) (2022)
Bo Yang, David Hawley, Jianhua Yao, Camille May, Jose E Mendez-Arroyo, Daniel H Ess
Demonstration of High-Throughput Building Block and Composition Analysis of Metal-Organic Frameworks. Journal of chemical information and modeling 62 (19) (2022)
Steven M Maley, Graham R Lief, Richard M Buck, Orson L Sydora, Qing Yang, Steven M Bischof, Daniel H Ess
Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts. Journal of computational chemistry (2022)
Fanji Kong, Shusen Chen, Junqi Chen, Chang Liu, Weihao Zhu, Diane A Dickie, William L Schinski, Sen Zhang, Daniel H Ess, T Brent Gunnoe
Cu(II) carboxylate arene C─H functionalization: Tuning for nonradical pathways. Science advances 8 (34) (2022)
Jatinder Singh, Tanner J Nelson, Samuel A Mansfield, Garrison A Nickel, Yu Cai, Dakota D Jones, Jeshurun E Small, Daniel H Ess, Steven L Castle
Microwave- and Thermally Promoted Iminyl Radical Cyclizations: A Versatile Method for the Synthesis of Functionalized Pyrrolines. The Journal of organic chemistry (2022)
Anjaneyulu Koppaka, Justin K Kirkland, Roy A Periana, Daniel H Ess
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. The Journal of organic chemistry 87 (21) (2022)
Daniel H Ess, Kim E Jelfs, Heather J Kulik
Chemical design by artificial intelligence. The Journal of chemical physics 157 (12) (2022)
Steven M Maley, Jesse Melville, Spencer Yu, Matthew S Teynor, Ryan Carlsen, Cal Hargis, R Spencer Hamilton, Benjamin O Grant, Daniel H Ess
Machine learning classification of disrotatory IRC and conrotatory non-IRC trajectory motion for cyclopropyl radical ring opening. Physical chemistry chemical physics : PCCP 23 (21) (2021)
Daniel H Ess
Quasiclassical Direct Dynamics Trajectory Simulations of Organometallic Reactions. Accounts of chemical research 54 (23) (2021)
Bo Yang, Anna Schouten, Daniel H Ess
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. Journal of the American Chemical Society 143 (22) (2021)
Shu-Sen Chen, Anjaneyulu Koppaka, Roy A Periana, Daniel H Ess
Theory and Experiment Demonstrate that Sb(V)-Promoted Methane C-H Activation and Functionalization Outcompete Superacid Protonolysis in Sulfuric Acid. Journal of the American Chemical Society 143 (43) (2021)
Steven M Maley, Doo-Hyun Kwon, Nick Rollins, Johnathan C Stanley, Orson L Sydora, Steven M Bischof, Daniel H Ess
Quantum-mechanical transition-state model combined with machine learning provides catalyst design features for selective Cr olefin oligomerization. Chemical science 11 (35) (2020)
Daniel H Ess, Soumen Ghosh, Sharon Hammes-Schiffer
Introduction: Computational Design of Catalysts from Molecules to Materials. Chemical reviews 119 (11) (2020)
Casper M Macaulay, Madhu Samolia, Michael J Ferguson, Orson L Sydora, Daniel H Ess, Mark Stradiotto, Laura Turculet
Synthetic investigations of low-coordinate (N-phosphino-amidinate) nickel chemistry: agostic alkyl complexes and benzene insertion into Ni-H. Dalton transactions (Cambridge, England : 2003) 49 (15) (2020)
Jacob A Smith, Anna Schouten, Justin H Wilde, Karl S Westendorff, Diane A Dickie, Daniel H Ess, W Dean Harman
Experiments and Direct Dynamics Simulations That Probe η2-Arene/Aryl Hydride Equilibria of Tungsten Benzene Complexes. Journal of the American Chemical Society 142 (38) (2020)
Nick Rollins, Samuel L Pugh, Steven M Maley, Benjamin O Grant, R Spencer Hamilton, Matthew S Teynor, Ryan Carlsen, Jordan R Jenkins, Daniel H Ess
Machine Learning Analysis of Direct Dynamics Trajectory Outcomes for Thermal Deazetization of 2,3-Diazabicyclo[2.2.1]hept-2-ene. The journal of physical chemistry. A 124 (23) (2020)
Brian I Johnson, Tahereh G Avval, Joshua Wheeler, Hans C Anderson, Anubhav Diwan, Kara J Stowers, Daniel H Ess, Matthew R Linford
Semiempirical Peak Fitting Guided by ab Initio Calculations of X-ray Photoelectron Spectroscopy Narrow Scans of Chemisorbed, Fluorinated Silanes. Langmuir : the ACS journal of surfaces and colloids 36 (8) (2020)
Padmanabha V Kattamuri, Jun Yin, Surached Siriwongsup, Doo-Hyun Kwon, Daniel H Ess, Qun Li, Guigen Li, Muhammed Yousufuddin, Paul F Richardson, Scott C Sutton, László Kürti
Correction to "Practical Singly and Doubly Electrophilic Aminating Agents: A New, More Sustainable Platform for Carbon-Nitrogen Bond Formation". Journal of the American Chemical Society 141 (7) (2019)
Anjaneyulu Koppaka, Sae Hume Park, Brian G Hashiguchi, Niles J Gunsalus, Clinton R King, Michael M Konnick, Daniel H Ess, Roy A Periana
Selective C-H Functionalization of Methane and Ethane by a Molecular SbV Complex. Angewandte Chemie (International ed. in English) 58 (8) (2019)
Seihwan Ahn, Mannkyu Hong, Mahesh Sundararajan, Daniel H Ess, Mu-Hyun Baik
Design and Optimization of Catalysts Based on Mechanistic Insights Derived from Quantum Chemical Reaction Modeling. Chemical reviews 119 (11) (2019)
Jean-Philippe Cloutier, Lionel Rechignat, Yves Canac, Daniel H Ess, Davit Zargarian
C-O and C-N Functionalization of Cationic, NCN-Type Pincer Complexes of Trivalent Nickel: Mechanism, Selectivity, and Kinetic Isotope Effect. Inorganic chemistry 58 (6) (2019)
Clinton R King, Ashley Holdaway, George Durrant, Josh Wheeler, Lorna Suaava, Michael M Konnick, Roy A Periana, Daniel H Ess
Supermetal: SbF5-mediated methane oxidation occurs by C-H activation and isobutane oxidation occurs by hydride transfer. Dalton transactions (Cambridge, England : 2003) 48 (45) (2019)
Padmanabha V Kattamuri, Urmibhusan Bhakta, Surached Siriwongsup, Doo-Hyun Kwon, Lawrence B Alemany, Muhammed Yousufuddin, Daniel H Ess, László Kürti
Synthesis of Structurally Diverse 3-, 4-, 5-, and 6-Membered Heterocycles from Diisopropyl Iminomalonates and Soft C-Nucleophiles. The Journal of organic chemistry 84 (11) (2019)
Nicole Erin Behnke, Russell Kielawa, Doo-Hyun Kwon, Daniel H Ess, László Kürti
Direct Primary Amination of Alkylmetals with NH-Oxaziridine. Organic letters 20 (24) (2018)
Ryan Carlsen, Nathan Wohlgemuth, Lily Carlson, Daniel H Ess
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. Journal of the American Chemical Society 140 (35) (2018)
Diana I Saavedra, Benjamin D Rencher, Doo-Hyun Kwon, Stacey J Smith, Daniel H Ess, Merritt B Andrus
Synthesis and Computational Studies Demonstrate the Utility of an Intramolecular Styryl Diels-Alder Reaction and Di-t-butylhydroxytoluene Assisted [1,3]-Shift to Construct Anticancer dl-Deoxypodophyllotoxin. The Journal of organic chemistry 83 (4) (2018)
Padmanabha V Kattamuri, Jun Yin, Surached Siriwongsup, Doo-Hyun Kwon, Daniel H Ess, Qun Li, Guigen Li, Muhammed Yousufuddin, Paul F Richardson, Scott C Sutton, László Kürti
Practical Singly and Doubly Electrophilic Aminating Agents: A New, More Sustainable Platform for Carbon-Nitrogen Bond Formation. Journal of the American Chemical Society 139 (32) (2017)