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

Environmental science & technology, 2023-04, Vol.57 (16), p.6695-6702

2023

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Defluorination of Per- and Polyfluoroalkyl Substances (PFASs) with Hydrated Electrons: Structural Dependence and Implications to PFAS Remediation and Management

Environmental science & technology, 2019-04, Vol.53 (7), p.3718-3728

2019

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Machine Learning: New Ideas and Tools in Environmental Science and Engineering

Environmental science & technology, 2021-10, Vol.55 (19), p.12741-12754, Article acs.est.1c01339

2021

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

Journal of physical chemistry. C, 2021-10, Vol.125 (40), p.21922-21932

2021

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A Transparent, Self‐Healing, Highly Stretchable Ionic Conductor

Advanced materials (Weinheim), 2017-03, Vol.29 (10), p.np-n/a

2017

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Optoelectronic Properties of Carbon Nanorings: Excitonic Effects from Time-Dependent Density Functional Theory

Journal of physical chemistry. C, 2009-12, Vol.113 (52), p.21921-21927

Wong, Bryan M

2009

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Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory

Journal of chemical theory and computation, 2010-12, Vol.6 (12), p.3704-3712

2010

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Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases

Journal of chemical theory and computation, 2012-08, Vol.8 (8), p.2682-2687

2012

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Degradation of Perfluoroalkyl Ether Carboxylic Acids with Hydrated Electrons: Structure–Reactivity Relationships and Environmental Implications

Environmental science & technology, 2020-02, Vol.54 (4), p.2489-2499

2020

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Linear polarizabilities and second hyperpolarizabilities of streptocyanines: Results from broken‐Symmetry DFT and new CCSD(T) benchmarks

Journal of computational chemistry, 2018-10, Vol.39 (28), p.2350-2359

2018

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Single amino acid bionanozyme for environmental remediation

Nature communications, 2022-03, Vol.13 (1), p.1505-1505, Article 1505

2022

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

Environmental science & technology, 2022-06, Vol.56 (12), p.8167-8175

2022

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

Molecules (Basel, Switzerland), 2023-01, Vol.28 (3), p.1277

2023

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A Highly Stretchy, Transparent Elastomer with the Capability to Automatically Self‐Heal Underwater

Advanced materials (Weinheim), 2018-12, Vol.30 (49), p.e1804602-n/a

2018

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Structural Dependence of Reductive Defluorination of Linear PFAS Compounds in a UV/Electrochemical System

Environmental science & technology, 2020-09, Vol.54 (17), p.10668-10677

2020

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Structural and Electronic Properties of Graphdiyne Carbon Nanotubes from Large-Scale DFT Calculations

Journal of physical chemistry. C, 2016-08, Vol.120 (33), p.18871-18877

2016

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Improved band gaps and structural properties from Wannier-Fermi-Löwdin self-interaction corrections for periodic systems

Journal of physics. Condensed matter, 2021-03, Vol.33 (11), p.115501-115501

2021

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A Non-Thermal Plasma Route to Plasmonic TiN Nanoparticles

Journal of physical chemistry. C, 2017-02, Vol.121 (4), p.2316-2322

2017

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Indirect but Efficient: Laser-Excited Electrons Can Drive Ultrafast Polarization Switching in Ferroelectric Materials

The journal of physical chemistry letters, 2019-06, Vol.10 (12), p.3402-3407

2019

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Effects of magnetic, electric, and intense laser fields on the optical properties of AlGaAs/GaAs quantum wells for terahertz photodetectors

Physica. B, Condensed matter, 2022-06, Vol.635 (C), p.413838, Article 413838

2022

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Harnessing deep reinforcement learning to construct time-dependent optimal fields for quantum control dynamics

Physical chemistry chemical physics : PCCP, 2022-10, Vol.24 (39), p.2412-242

2022

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Potential-Driven Electron Transfer Lowers the Dissociation Energy of the C–F Bond and Facilitates Reductive Defluorination of Perfluorooctane Sulfonate (PFOS)

ACS applied materials & interfaces, 2019-09, Vol.11 (37), p.33913-33922

2019

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Heterogeneous CPU+GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological Systems

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.2807-2815

2019

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Predicting Hearing Aid Satisfaction in Adults: A Systematic Review of Speech-in-noise Tests and Other Behavioral Measures

Ear and hearing, 2021-11, Vol.42 (6), p.1485-1498

2021

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

The journal of physical chemistry. B, 2023-07, Vol.127 (26), p.5755-5763

2023

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

Defluorination of Per- and Polyfluoroalkyl Substances (PFASs) with Hydrated Electrons: Structural Dependence and Implications to PFAS Remediation and Management

Machine Learning: New Ideas and Tools in Environmental Science and Engineering

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

A Transparent, Self‐Healing, Highly Stretchable Ionic Conductor

Optoelectronic Properties of Carbon Nanorings: Excitonic Effects from Time-Dependent Density Functional Theory

Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory

Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases

Degradation of Perfluoroalkyl Ether Carboxylic Acids with Hydrated Electrons: Structure–Reactivity Relationships and Environmental Implications

Linear polarizabilities and second hyperpolarizabilities of streptocyanines: Results from broken‐Symmetry DFT and new CCSD(T) benchmarks

Single amino acid bionanozyme for environmental remediation

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

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

A Highly Stretchy, Transparent Elastomer with the Capability to Automatically Self‐Heal Underwater

Structural Dependence of Reductive Defluorination of Linear PFAS Compounds in a UV/Electrochemical System

Structural and Electronic Properties of Graphdiyne Carbon Nanotubes from Large-Scale DFT Calculations

Improved band gaps and structural properties from Wannier-Fermi-Löwdin self-interaction corrections for periodic systems

A Non-Thermal Plasma Route to Plasmonic TiN Nanoparticles

Indirect but Efficient: Laser-Excited Electrons Can Drive Ultrafast Polarization Switching in Ferroelectric Materials

Effects of magnetic, electric, and intense laser fields on the optical properties of AlGaAs/GaAs quantum wells for terahertz photodetectors

Harnessing deep reinforcement learning to construct time-dependent optimal fields for quantum control dynamics

Potential-Driven Electron Transfer Lowers the Dissociation Energy of the C–F Bond and Facilitates Reductive Defluorination of Perfluorooctane Sulfonate (PFOS)

Heterogeneous CPU+GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological Systems

Predicting Hearing Aid Satisfaction in Adults: A Systematic Review of Speech-in-noise Tests and Other Behavioral Measures

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

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