Daniel H. Ess, Ph.D.

Affiliations: 
Chemistry Brigham Young University, Provo, UT, United States 
Area:
Theoretical organic chemistry
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Parents

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Kendall N. Houk grad student 2007 UCLA
 (Quantum mechanical theory of reactivity and selectivity in organic and organometallic reactions.)
William A. Goddard post-doc Caltech
Thomas J. Meyer post-doc UNC Chapel Hill
Roy A. Periana post-doc Scripps Institute
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Publications

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Maley SM, Lief GR, Buck RM, et al. (2022) Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts. Journal of Computational Chemistry
Ess DH. (2021) Quasiclassical Direct Dynamics Trajectory Simulations of Organometallic Reactions. Accounts of Chemical Research
Chen SS, Koppaka A, Periana RA, et al. (2021) 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: 18242-18250
Maley SM, Kwon DH, Rollins N, et al. (2020) Quantum-mechanical transition-state model combined with machine learning provides catalyst design features for selective Cr olefin oligomerization. Chemical Science. 11: 9665-9674
Smith JA, Schouten A, Wilde JH, et al. (2020) Experiments and Direct Dynamics Simulations that Probe η2-Arene/Aryl-Hydride Equilibria of Tungsten Benzene Complexes. Journal of the American Chemical Society
Wheeler JI, Carlsen R, Ess DH. (2020) Mechanistic molecular motion of transition-metal mediated β-hydrogen transfer: quasiclassical trajectories reveal dynamically ballistic, dynamically unrelaxed, two step, and concerted mechanisms. Dalton Transactions (Cambridge, England : 2003). 49: 7747-7757
Macaulay CM, Samolia M, Ferguson MJ, et al. (2020) Synthetic investigations of low-coordinate (N-phosphino-amidinate) nickel chemistry: agostic alkyl complexes and benzene insertion into Ni-H. Dalton Transactions (Cambridge, England : 2003)
Maley S, Kwon D, Rollins N, et al. (2020) Quantum-mechanical transition-state model combined with machine learning provides catalyst design features for selective Cr olefin oligomerization Chemical Science. 11: 9665-9674
Smith JD, Durrant G, Ess DH, et al. (2020) H/D exchange under mild conditions in arenes and unactivated alkanes with C6D6 and D2O using rigid, electron-rich iridium PCP pincer complexes Chemical Science
Kwon D, Maley SM, Stanley JC, et al. (2020) Why Less Coordination Provides Higher Reactivity Chromium Phosphinoamidine Ethylene Trimerization Catalysts Acs Catalysis. 10: 9674-9683
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