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Theoretical and Computational Chemistry

Working Paper

Implementation of Real-Time TDDFT for Periodic Systems in the Open-Source PySCF Software Package

Kota Hanasaki, Zulfikhar Ali, Min Choi, Mauro Del Ben, Bryan Wong

Version 1 posted 07 December 2022

257

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Earth, Space, and Environmental Chemistry

Working Paper

Harnessing Semi-Supervised Machine Learning to Automatically Predict Bioactivities of Per- and Polyfluoroalkyl Substances (PFASs)

Hyuna Kwon, Zulfikhar Ali, Bryan Wong

Version 1 posted 24 August 2022

84

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1

Citations

Earth, Space, and Environmental Chemistry

Working Paper

Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

Sharma Yamijala, Ravindra Shinde, Kota Hanasaki, Zulfikhar Ali, Bryan Wong

Version 1 posted 23 August 2021

245

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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

647

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Chemical Engineering and Industrial Chemistry

Working Paper

FLUID-GPT (Fast Learning to Understand and Investigate Dynamics with a Generative Pre-Trained Transformer): Efficient Predictions of Particle Trajectories and Erosion

Steve Yang, Zulfikhar Ali, Bryan Wong

Version 1 posted 23 August 2023

114

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Earth, Space, and Environmental Chemistry

Review

A Review of Emerging Photo-Induced Degradation Methods for Per- and Polyfluoroalkyl Substances (PFAS) in Water

Zulfikhar Ali, Sharma Yamijala, Bryan Wong

Version 1 posted 07 July 2023

272

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Inorganic Chemistry

Working Paper

Charge-Density Induced Discrimination of Halides with a Rigid Dinuclear Copper(II) Complex

Md Mhahabubur Rhaman, Mohammad Hasan, Zulfikhar A. Ali, Douglas Powell, Ritesh Tandon, Bryan Wong, Alamgir Hossain

Version 1 posted 06 May 2020

253

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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

495

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Refine Search

8 results in Zulfikhar Ali in Authors: Zulfikhar Ali

Implementation of Real-Time TDDFT for Periodic Systems in the Open-Source PySCF Software Package

Harnessing Semi-Supervised Machine Learning to Automatically Predict Bioactivities of Per- and Polyfluoroalkyl Substances (PFASs)

Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

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

FLUID-GPT (Fast Learning to Understand and Investigate Dynamics with a Generative Pre-Trained Transformer): Efficient Predictions of Particle Trajectories and Erosion

A Review of Emerging Photo-Induced Degradation Methods for Per- and Polyfluoroalkyl Substances (PFAS) in Water

Charge-Density Induced Discrimination of Halides with a Rigid Dinuclear Copper(II) Complex

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

8 results in Authors: Zulfikhar Ali