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Earth, Space, and Environmental Chemistry

Working Paper

A Machine Learning Approach for Predicting Defluorination of Per- and Polyfluoroalkyl Substances (PFAS) for Their Efficient Treatment and Removal

Akber Raza, Lihua Xu, Sharma Yamijala, Chao Lian, Hyuna Kwon, Bryan Wong

Version 1 posted 03 September 2019

899

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Physical Chemistry

Working Paper

Improved Band Gaps and Structural Properties from Wannier-Fermi-Lowdin Self-Interaction Corrections for Periodic Systems

Ravindra Shinde, Sharma Yamijala, Bryan Wong

Version 1 posted 15 October 2020

398

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Physical Chemistry

Working Paper

Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab-initio Molecular Dynamics

Sharma Yamijala, Giorgio Nava, Zulfikhar A. Ali, Davide Beretta, Bryan Wong, Lorenzo Mangolini

Version 1 posted 01 December 2020

541

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Physical Chemistry

Working Paper

Real-Time Degradation Dynamics of Hydrated Perfluoroalkyl Substances (PFASs) in the Presence of Excess Electrons

Sharma Yamijala, Ravindra Shinde, Bryan Wong

Version 1 posted 20 January 2020

770

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Theoretical and Computational Chemistry

Working Paper

Direct Non-adiabatic Simulations of the Photoinduced Charge Transfer Dynamics

Sharma Yamijala, Pengfei Huo

Version 1 posted 30 December 2020

329

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Physical Chemistry

Working Paper

Acceleration vs Accuracy: Influence of Basis Set Quality on the Mechanism and Dynamics Predicted by Ab Initio Molecular Dynamics

Sharma Yamijala, Zulfikhar A. Ali, Bryan Wong

Version 1 posted 17 September 2019

751

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Physical Chemistry

Working Paper

Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations

Sharma Yamijala, Hyuna Kwon, Juchen Guo, Bryan Wong

Version 1 posted 02 February 2021

813

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Theoretical and Computational Chemistry

Working Paper

Deep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers

Kalpak Ghosh, Sumit Kumar, Nirmal M. R., Sharma S. R. K. C. Yamijala

Version 1 posted 30 October 2023

271

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Earth, Space, and Environmental Chemistry

Working Paper

Computing accurate bond dissociation energies of emerging per- and polyfluoroalkyl substances: Achieving chemical accuracy using connectivity-based hierarchy schemes

Samir Kumar Nayak, Sharma S. R. K. C. Yamijala

Version 1 posted 08 February 2024

147

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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

459

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Refine Search

18 results in Sharma Yamijala in Authors: Sharma Yamijala

A Machine Learning Approach for Predicting Defluorination of Per- and Polyfluoroalkyl Substances (PFAS) for Their Efficient Treatment and Removal

Improved Band Gaps and Structural Properties from Wannier-Fermi-Lowdin Self-Interaction Corrections for Periodic Systems

Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab-initio Molecular Dynamics

Real-Time Degradation Dynamics of Hydrated Perfluoroalkyl Substances (PFASs) in the Presence of Excess Electrons

Direct Non-adiabatic Simulations of the Photoinduced Charge Transfer Dynamics

Acceleration vs Accuracy: Influence of Basis Set Quality on the Mechanism and Dynamics Predicted by Ab Initio Molecular Dynamics

Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations

Deep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers

Computing accurate bond dissociation energies of emerging per- and polyfluoroalkyl substances: Achieving chemical accuracy using connectivity-based hierarchy schemes

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

18 results in Authors: Sharma Yamijala