Publications by authors named "Charles Doubleday"

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U
Unexpected Suppression of Double-Proton Tunneling Induced by Quantum Barriers from Zero-Point Energy.
Edyta M Greer, Florence Uritsky, Benjamin Herrera, Frankie Benavides, Alexander Greer, Charles Doubleday

J Org Chem· August 2025

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Computational Evidence for Tunneling and a in the Biosynthesis of Tetrahydrocannabinol.
Edyta M Greer, Victor Siev, Ayelet Segal, Alexander Greer, Charles Doubleday

J Am Chem Soc· May 2022

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Influence of water and enzyme SpnF on the dynamics and energetics of the ambimodal [6+4]/[4+2] cycloaddition.
Zhongyue Yang, Song Yang, Peiyuan Yu, Yanwei Li, Charles Doubleday

Proc Natl Acad Sci U S A· January 2018

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Heavy-Atom Tunneling Calculations in Thirteen Organic Reactions: Tunneling Contributions are Substantial, and Bell's Formula Closely Approximates Multidimensional Tunneling at ≥250 K.
Charles Doubleday, Randy Armas, Dana Walker, Christopher V Cosgriff, Edyta M Greer

Angew Chem Int Ed Engl· October 2017

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Trajectory Calculations for Bergman Cyclization Predict H/D Kinetic Isotope Effects Due to Nonstatistical Dynamics in the Product.
Charles Doubleday, Mayla Boguslav, Caronae Howell, Scott D Korotkin, David Shaked

J Am Chem Soc· June 2016

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QM/MM Protocol for Direct Molecular Dynamics of Chemical Reactions in Solution: The Water-Accelerated Diels-Alder Reaction.
Zhongyue Yang, Charles Doubleday, K N Houk

J Chem Theory Comput· December 2015

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Molecular dynamics of the Diels-Alder reactions of tetrazines with alkenes and N2 extrusions from adducts.
Lisa Törk, Gonzalo Jiménez-Osés, Charles Doubleday, Fang Liu, K N Houk

J Am Chem Soc· April 2015

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Evidence for tunneling in base-catalyzed isomerization of glyceraldehyde to dihydroxyacetone by hydride shift under formose conditions.
Liang Cheng, Charles Doubleday, Ronald Breslow

Proc Natl Acad Sci U S A· April 2015

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Theory of divalent main group H2 activation: electronics and quasiclassical trajectories.
Deepa Devarajan, Charles E Doubleday, Daniel H Ess

Inorg Chem· August 2013

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C
Computational evidence for heavy-atom tunneling in the bergman cyclization of a 10-membered-ring enediyne.
Edyta M Greer, Christopher V Cosgriff, Charles Doubleday

J Am Chem Soc· July 2013

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Dynamics, transition states, and timing of bond formation in Diels-Alder reactions.
Kersey Black, Peng Liu, Lai Xu, Charles Doubleday, Kendall N Houk

Proc Natl Acad Sci U S A· August 2012

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Dynamics of carbene cycloadditions.
Lai Xu, Charles E Doubleday, K N Houk

J Am Chem Soc· November 2011

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D
Dynamics of 1,3-dipolar cycloadditions: energy partitioning of reactants and quantitation of synchronicity.
Lai Xu, Charles E Doubleday, K N Houk

J Am Chem Soc· March 2010

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D
Dynamics of 1,3-dipolar cycloaddition reactions of diazonium betaines to acetylene and ethylene: bending vibrations facilitate reaction.
Lai Xu, Charles E Doubleday, K N Houk

Angew Chem Int Ed Engl· May 2009

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Dynamics of the degenerate rearrangement of bicyclo[3.1.0]hex-2-ene.
Charles Doubleday, Christopher P Suhrada, K N Houk

J Am Chem Soc· January 2006

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Energetics, transition states, and intrinsic reaction coordinates for reactions associated with O(3P) processing of hydrocarbon materials.
Tianying Yan, William L Hase, Charles Doubleday

J Chem Phys· May 2004

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