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Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons

Physical chemistry chemical physics : PCCP, 2020-04, Vol.22 (13), p.684-688

2020

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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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Promising anode materials for alkali metal ion batteries: a case study on cobalt anti-MXenes

Physical chemistry chemical physics : PCCP, 2023-04, Vol.25 (16), p.11789-1184

2023

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Borophene via Micromechanical Exfoliation

Advanced materials (Weinheim), 2021-08, Vol.33 (34), p.e2102039-n/a

2021

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

ACS applied materials & interfaces, 2021-03, Vol.13 (11), p.13114-13122

2021

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Linear and Nonlinear Optical Properties of Graphene Quantum Dots: A Computational Study

Journal of physical chemistry. C, 2015-05, Vol.119 (21), p.12079-12087

2015

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

The journal of physical chemistry letters, 2020-12, Vol.11 (24), p.10469-10475

2020

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Direct Nonadiabatic Simulations of the Photoinduced Charge Transfer Dynamics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-01, Vol.125 (2), p.628-635

2021

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Cooperative Supramolecular Polymerization Guided by Dispersive Interactions

Chemistry, an Asian journal, 2022-08, Vol.17 (16), p.e202200494-n/a

2022

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Field Programmable Gate Arrays for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations

Journal of chemical theory and computation, 2020-04, Vol.16 (4), p.2085-2098

2020

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Optical Unzipping of Carbon Nanotubes in Liquid Media

Journal of physical chemistry. C, 2016-08, Vol.120 (30), p.16985-16993

2016

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Pressure induced structural, electronic topological, and semiconductor to metal transition in AgBiSe2

Applied physics letters, 2016-10, Vol.109 (17)

2016

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Clean WS2 and MoS2 Nanoribbons Generated by Laser-Induced Unzipping of the Nanotubes

Small (Weinheim an der Bergstrasse, Germany), 2015-08, Vol.11 (32), p.3916-3920

2015

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Tuning the electronic and optical properties of graphene and boron-nitride quantum dots by molecular charge-transfer interactions: a theoretical study

Physical chemistry chemical physics : PCCP, 2013-01, Vol.15 (33), p.13881-13887

2013

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Deep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers

ACS omega, 2023-12, Vol.8 (50), p.48211-48220

2023

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

Journal of hazardous materials, 2024-04, Vol.468, p.133804-133804, Article 133804

2024

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

Journal of hazardous materials, 2022-02, Vol.423 (Pt A), p.127026-127026, Article 127026

2022

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Photochemistry of Plasmonic Titanium Nitride Nanocrystals

Journal of physical chemistry. C, 2019-09, Vol.123 (35), p.21796-21804

2019

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

Journal of physical chemistry. C, 2019-10, Vol.123 (41), p.25113-25120

2019

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

Environmental science & technology letters, 2019-10, Vol.6 (10), p.624-629

2019

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Induced Migration of CO2 from Hydrate Cages to Amorphous Solid Water under Ultrahigh Vacuum and Cryogenic Conditions

The journal of physical chemistry letters, 2023-03, Vol.14 (11), p.2823-2829

2023

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Effects of edge passivations on the electronic and magnetic properties of zigzag boron-nitride nanoribbons with even and odd-line stone–wales (5–7 pair) defects

Indian journal of physics, 2014-09, Vol.88 (9), p.931-938

2014

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Induced Migration of CO 2 from Hydrate Cages to Amorphous Solid Water under Ultrahigh Vacuum and Cryogenic Conditions

The journal of physical chemistry letters, 2023-03, Vol.14 (11), p.2823-2829

2023

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Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons

Single amino acid bionanozyme for environmental remediation

Promising anode materials for alkali metal ion batteries: a case study on cobalt anti-MXenes

Borophene via Micromechanical Exfoliation

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

Linear and Nonlinear Optical Properties of Graphene Quantum Dots: A Computational Study

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

Direct Nonadiabatic Simulations of the Photoinduced Charge Transfer Dynamics

Cooperative Supramolecular Polymerization Guided by Dispersive Interactions

Field Programmable Gate Arrays for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations

Optical Unzipping of Carbon Nanotubes in Liquid Media

Pressure induced structural, electronic topological, and semiconductor to metal transition in AgBiSe2

Clean WS2 and MoS2 Nanoribbons Generated by Laser-Induced Unzipping of the Nanotubes

Tuning the electronic and optical properties of graphene and boron-nitride quantum dots by molecular charge-transfer interactions: a theoretical study

Deep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers

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

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

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

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

Photochemistry of Plasmonic Titanium Nitride Nanocrystals

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

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

Induced Migration of CO2 from Hydrate Cages to Amorphous Solid Water under Ultrahigh Vacuum and Cryogenic Conditions

Effects of edge passivations on the electronic and magnetic properties of zigzag boron-nitride nanoribbons with even and odd-line stone–wales (5–7 pair) defects

Induced Migration of CO 2 from Hydrate Cages to Amorphous Solid Water under Ultrahigh Vacuum and Cryogenic Conditions

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