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Physical Chemistry

Working Paper

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

Sohag Biswas, Bryan Wong

Version 1 posted 28 January 2021

384

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Earth, Space, and Environmental Chemistry

Working Paper

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

404

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Physical Chemistry

Working Paper

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

643

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Earth, Space, and Environmental Chemistry

Working Paper

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

186

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Catalysis

Working Paper

High-Temperature Decomposition of Diisopropyl Methylphosphonate (DIMP) on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics

Sohag Biswas, Bryan Wong

Version 1 posted 20 September 2021

161

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Earth, Space, and Environmental Chemistry

Review

Beyond Conventional DFT: Advanced Quantum Dynamical Methods for Understanding Degradation of Per- and Polyfluoroalkyl Substances (PFAS)

Sohag Biswas, Bryan Wong

Version 1 posted 18 August 2023

129

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Earth, Space, and Environmental Chemistry

Review

Advanced Experimental and Computational Approaches for Advanced Reduction of PFAS Contaminants

Sohag Biswas, Xian Wang, Bryan Wong

Version 1 posted 05 March 2024

108

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7 results in Sohag Biswas in Authors: Sohag Biswas

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

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

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

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

High-Temperature Decomposition of Diisopropyl Methylphosphonate (DIMP) on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics

Beyond Conventional DFT: Advanced Quantum Dynamical Methods for Understanding Degradation of Per- and Polyfluoroalkyl Substances (PFAS)

Advanced Experimental and Computational Approaches for Advanced Reduction of PFAS Contaminants

7 results in Authors: Sohag Biswas