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5 results in Keywords: quantum mechanics calculations

Organic Chemistry

Unlocking the Aromatic Cope Rearrangement with Gold(I) Catalysis

Pierre Locquet, Akilan Rajamani, Rémi Pereira, Fabienne Grellepois, Jean-Marc Weibel, Eric Hénon, Emmanuel Riguet, Aurélien Blanc

Version 1 posted 17 September 2024

251

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Physical Chemistry

Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments

Sohag Biswas, Hyuna Kwon, Kelley Barsanti, Nanna Myllys, James N. Smith, Bryan Wong

Version 2 posted 03 November 2020

694

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Earth, Space, and Environmental Chemistry

Degradation of Perfluorooctanoic Acid (PFOA) on Aluminum Oxide Surfaces: New Mechanisms from Ab Initio Molecular Dynamics Simulations

Sohag Biswas, Bryan Wong

Version 1 posted 27 March 2023

246

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Physical Chemistry

Ab Initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics

Sohag Biswas, Bryan Wong

Version 1 posted 28 January 2021

417

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Earth, Space, and Environmental Chemistry

Degradation of Per- and Polyfluoroalkyl Substances with Hydrated Electrons: A New Mechanism from First-Principles Calculations

Sohag Biswas, Sharma Yamijala, Bryan Wong

Version 1 posted 18 April 2022

459

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