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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

454

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Theoretical and Computational Chemistry

Working Paper

Diisopropyl Methylphosphonate and Sarin Decomposition on Pristine vs. Hydroxylated Alumina Surfaces: Mechanistic Predictions from Ab Initio Molecular Dynamics

Sohag Biswas, Bryan Wong

Version 1 posted 23 May 2024

520

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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

324

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Theoretical and Computational Chemistry

Working Paper

Large-Scale Ab Initio Molecular Dynamics for Assessing Stabilities of Near-Surface NV Centers

Kamal Sharkas, Gabriel Phun, Sohag Biswas, Bryan Wong

Version 1 posted 17 April 2025

76

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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

754

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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

634

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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

537

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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

306

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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

254

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9 results in Sohag Biswas in Authors: Sohag Biswas

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

Diisopropyl Methylphosphonate and Sarin Decomposition on Pristine vs. Hydroxylated Alumina Surfaces: Mechanistic Predictions from Ab Initio Molecular Dynamics

Advanced Experimental and Computational Approaches for Advanced Reduction of PFAS Contaminants

Large-Scale Ab Initio Molecular Dynamics for Assessing Stabilities of Near-Surface NV Centers

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

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

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

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

9 results in Authors: Sohag Biswas