Publications by authors named "Wesley D Allen"

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Tests of the DFT Ladder for the Fulminic Acid Challenge.
Ashley M Allen, Laura N Olive Dornshuld, Patricia A Gonzalez Franco, Wesley D Allen, Henry F Schaefer

J Am Chem Soc· April 2025

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Convergent Concordant Mode Approach for Molecular Vibrations: CMA-2.
Nathaniel L Kitzmiller, Mitchell E Lahm, Laura N Olive Dornshuld, Jincan Jin, Wesley D Allen

J Chem Theory Comput· December 2024

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Fulminic acid: a quasibent spectacle.
Ashley M Allen, Laura N Olive, Patricia A Gonzalez Franco, Shiblee R Barua, Wesley D Allen

Phys Chem Chem Phys· September 2024

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Correction: Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance.
Pascal Vermeeren, Marco Dalla Tiezza, Mark E Wolf, Mitchell E Lahm, Wesley D Allen

Phys Chem Chem Phys· March 2024

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The multichannel i-propyl + O2 reaction system: A model of secondary alkyl radical oxidation.
Mitchell E Lahm, Marcus A Bartlett, Tao Liang, Liang Pu, Wesley D Allen

J Chem Phys· July 2023

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Concordant Mode Approach for Molecular Vibrations.
Mitchell E Lahm, Nathaniel L Kitzmiller, Henry F Mull, Wesley D Allen, Henry F Schaefer

J Am Chem Soc· December 2022

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Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance.
Pascal Vermeeren, Marco Dalla Tiezza, Mark E Wolf, Mitchell E Lahm, Wesley D Allen

Phys Chem Chem Phys· August 2022

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Identification and Reactivity of -,--Dihydroxycarbene, a New [CHO] Intermediate.
Henrik Quanz, Bastian Bernhardt, Frederik R Erb, Marcus A Bartlett, Wesley D Allen

J Am Chem Soc· November 2020

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Reaction Profiles and Kinetics for Radical-Radical Hydrogen Abstraction via Multireference Coupled Cluster Theory.
Chia-Hua Wu, D Brandon Magers, Lawrence B Harding, Stephen J Klippenstein, Wesley D Allen

J Chem Theory Comput· March 2020

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Wigner numbers.
Wesley D Allen

J Chem Phys· December 2019

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Riddles of the structure and vibrational dynamics of HO resolved near the ab initio limit.
Marcus A Bartlett, Arianna H Kazez, Henry F Schaefer, Wesley D Allen

J Chem Phys· September 2019

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Probing the Delicate Balance between Pauli Repulsion and London Dispersion with Triphenylmethyl Derivatives.
Sören Rösel, Jonathan Becker, Wesley D Allen, Peter R Schreiner

J Am Chem Soc· October 2018

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Nucleophilic Influences and Origin of the S 2 Allylic Effect.
Boris Galabov, Gergana Koleva, Henry F Schaefer, Wesley D Allen

Chemistry· August 2018

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Most favorable cumulenic structures in iron-capped linear carbon chains are short singlet odd-carbon dications: a theoretical view.
Liang Pu, Zhong Zhang, R Bruce King, Wesley D Allen

Phys Chem Chem Phys· June 2018

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Intricate Conformational Tunneling in Carbonic Acid Monomethyl Ester.
Michael M Linden, J Philipp Wagner, Bastian Bernhardt, Marcus A Bartlett, Wesley D Allen

J Phys Chem Lett· April 2018

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A Universal Integrated Rate Equation for Chemical Kinetics.
Wesley D Allen

J Phys Chem A· April 2018

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Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde.
W James Morgan, Devin A Matthews, Magnus Ringholm, Jay Agarwal, Justin Z Gong, Wesley D Allen

J Chem Theory Comput· March 2018

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Ring-Walking of Zerovalent Nickel on Aryl Halides.
Jenna A Bilbrey, Andrea N Bootsma, Marcus A Bartlett, Jason Locklin, Steven E Wheeler, Wesley D Allen

J Chem Theory Comput· April 2017

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Polytriangulane.
Wesley D Allen, Henrik Quanz, Peter R Schreiner

J Chem Theory Comput· September 2016

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Conformers of Gaseous Serine.
Kedan He, Wesley D Allen

J Chem Theory Comput· August 2016

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Tunnelling in carbonic acid.
J Philipp Wagner, Hans Peter Reisenauer, Viivi Hirvonen, Chia-Hua Wu, Joseph L Tyberg, Wesley D Allen

Chem Commun (Camb)· June 2016

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σ Bond activation through tunneling: formation of the boron hydride cations BHn(+) (n = 2, 4, 6).
Yudong Qiu, Chia-Hua Wu, Henry F Schaefer, Wesley D Allen, Jay Agarwal

Phys Chem Chem Phys· February 2016

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Sub-Doppler infrared spectroscopy and formation dynamics of triacetylene in a slit supersonic expansion.
Chih-Hsuan Chang, Jay Agarwal, Wesley D Allen, David J Nesbitt

J Chem Phys· February 2016

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Domino Tunneling.
Peter R Schreiner, J Philipp Wagner, Hans Peter Reisenauer, Dennis Gerbig, David Ley, Wesley D Allen

J Am Chem Soc· June 2015

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The electronic structure of vanadium monochloride cation (VCl(+)): tackling the complexities of transition metal species.
Nathan J DeYonker, DeWayne T Halfen, Wesley D Allen, Lucy M Ziurys

J Chem Phys· November 2014

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