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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

242

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Theoretical and Computational Chemistry

Working Paper

NIC-CAGE: An Open-Source Software Package for Predicting Optimal Control Fields in Photo-Excited Chemical Systems

Akber Raza, Chengkuan Hong, Xian Wang, Anshuman Kumar, Christian Shelton, Bryan Wong

Version 3 posted 15 July 2020

937

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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

184

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Theoretical and Computational Chemistry

Working Paper

Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations

Hyuna Kwon, Anshuman Kumar, Mauro Del Ben, Bryan Wong

Version 1 posted 23 May 2023

139

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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

255

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Theoretical and Computational Chemistry

Review

Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems

Sharma Yamijala, M. Belen Oviedo, Bryan Wong

Version 1 posted 04 March 2022

364

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Theoretical and Computational Chemistry

Working Paper

GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems

Anshuman Kumar, Pablo Arantes, Aakash Saha, Giulia Palermo, Bryan Wong

Version 1 posted 24 January 2023

140

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1

Citations

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

642

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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

Quantum Tunneling Mechanisms in Monolayer Graphene Modulated by Multiple Electrostatic Barriers

Hassen Dakhlaoui, Walid Belhadj, Bryan Wong

Version 2 posted 08 June 2021

372

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Refine Search

36 results in Bryan Wong in Authors: Bryan Wong

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

NIC-CAGE: An Open-Source Software Package for Predicting Optimal Control Fields in Photo-Excited Chemical Systems

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

Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations

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

Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems

GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems

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

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

Quantum Tunneling Mechanisms in Monolayer Graphene Modulated by Multiple Electrostatic Barriers

36 results in Authors: Bryan Wong