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Physical Chemistry Chemical Physics : PCCP|April 8, 2024
Vibrational synchronization and its reaction pathway influence from an entropic intermediate in a dirhodium catalyzed allylic C-H activation/Cope rearrangement reactionAnthony J Schaefer, Daniel H EssJournal of the American Chemical Society|July 11, 2008
Theory of 1,3-dipolar cycloadditions: distortion/interaction and frontier molecular orbital modelsDaniel H Ess, K N HoukThe Journal of Physical Chemistry. A|July 27, 2006
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 reactionsDaniel H Ess, K N HoukThe Journal of Organic Chemistry|August 5, 2011
Computational study on the mechanism and selectivity of C-H bond activation and dehydrogenative functionalization in the synthesis of rhazinilamCorey S Ellis, Daniel H EssDalton Transactions (Cambridge, England : 2003)|February 20, 2016
Allylic amination reactivity of Ni, Pd, and Pt heterobimetallic and monometallic complexesRyan W Carlsen, Daniel H EssThe Journal of Physical Chemistry. A|May 15, 2012
Unrestricted prescriptions for open-shell singlet diradicals: using economical ab initio and density functional theory to calculate singlet-triplet gaps and bond dissociation curvesDaniel H Ess, Thomas C CookPhysical Chemistry Chemical Physics : PCCP|December 17, 2025
Mechanism, selectivity, and what prevents closure of the catalytic cycle for H2 reduction of CO2 promoted by a heterodinuclear zirconium-iridium complexKevin P Quirion, Daniel H EssJournal of the American Chemical Society|May 26, 2021
Direct Dynamics Trajectories Reveal Nonstatistical Coordination Intermediates and Demonstrate that σ and π-Coordination Are Not Required for Rhenium(I)-Mediated Ethylene C-H ActivationBo Yang, Anna Schouten, Daniel H EssInorganic Chemistry|July 11, 2013
Theory of divalent main group H2 activation: electronics and quasiclassical trajectoriesDeepa Devarajan, Charles E Doubleday, Daniel H EssJournal of the American Chemical Society|May 26, 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 shiftMing Chen, Daniel H Ess, William R RoushPageof 14