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High-Throughput Screening of Metal–Organic Frameworks for Ethane–Ethylene Separation Using the Machine Learning Technique

Energy & fuels, 2020-11, Vol.34 (11), p.14591-14597

2020

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An amine decorated MOF for direct capture of CO2 from ambient air

Dalton transactions : an international journal of inorganic chemistry, 2023-08, Vol.52 (33), p.11621-11630

2023

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Accelerating In Silico Discovery of Metal–Organic Frameworks for Ethane/Ethylene and Propane/Propylene Separation: A Synergistic Approach Integrating Molecular Simulation, Machine Learning, and Active Learning

ACS applied materials & interfaces, 2024-02, Vol.16 (6), p.6971-6987

2024

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Ferrous sulfide and carboxyl-functionalized ferroferric oxide incorporated PVDF-based nanocomposite membranes for simultaneous removal of highly toxic heavy-metal ions from industrial ground water

Journal of membrane science, 2020-01, Vol.593, p.117422, Article 117422

2020

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An amine decorated MOF for direct capture of CO 2 from ambient air

Dalton transactions : an international journal of inorganic chemistry, 2023-08, Vol.52 (33), p.11621-11630

2023

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Magnetite-Coated Boron Nitride Nanosheets for the Removal of Arsenic(V) from Water

ACS applied materials & interfaces, 2019-05, Vol.11 (21), p.19017-19028

2019

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Building Unit Extractor for Metal–Organic Frameworks

Journal of chemical information and modeling, 2021-12, Vol.61 (12), p.5827-5840

2021

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High-Throughput Screening of Atomic Defects in MXenes for CO2 Capture, Activation, and Dissociation

ACS applied materials & interfaces, 2021-08, Vol.13 (30), p.35585-35594

2021

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d‑SEAMS: Deferred Structural Elucidation Analysis for Molecular Simulations

Journal of chemical information and modeling, 2020-04, Vol.60 (4), p.2169-2177

2020

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Universal Nucleation Behavior of Sheared Systems

Physical review letters, 2021-05, Vol.126 (19), p.1-195702, Article 195702

2021

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Design expert based optimization of the pyrolysis process for the production of cattle dung bio-oil and properties characterization

Scientific reports, 2024-04, Vol.14 (1), p.9421-14, Article 9421

2024

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Adsorptive Separation of CO2 from Multicomponent Mixtures of Flue Gas in Carbon Nanotube Arrays: A Grand Canonical Monte Carlo Study

Energy & fuels, 2018-05, Vol.32 (5), p.6090-6097

2018

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Efficient CO2 Capture and Activation on Novel Two-Dimensional Transition Metal Borides

ACS applied materials & interfaces, 2022-07, Vol.14 (26), p.29703-29710

2022

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Underwater superoleophobic biomaterial based on waste potato peels for simultaneous separation of oil/water mixtures and dye adsorption

Cellulose (London), 2019-06, Vol.26 (9), p.5497-5511

2019

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An efficient use of waste PE for hydrophobic surface coating and its application on cotton fibers for oil-water separator

Progress in organic coatings, 2019-06, Vol.131, p.301-310

2019

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Removal of heavy metal ions using functionalized graphene membranes: a molecular dynamics study

RSC advances, 2016-01, Vol.6 (68), p.6319-63199

2016

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Effect of Ionic Liquid Impregnation in Highly Water-Stable Metal–Organic Frameworks, Covalent Organic Frameworks, and Carbon-Based Adsorbents for Post-combustion Flue Gas Treatment

Energy & fuels, 2019-04, Vol.33 (4), p.3421-3428

2019

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Machine-Learning-Driven High-Throughput Screening of Transition-Metal Atom Intercalated g‑C3N4/MX2 (M = Mo, W; X = S, Se, Te) Heterostructures for the Hydrogen Evolution Reaction

ACS applied materials & interfaces, 2024-03, Vol.16 (10), p.12437-12445

2024

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Interfacial behavior of nonionic Tween 20 surfactant at oil-water interfaces in the presence of different types of nanoparticles

RSC advances, 2016-01, Vol.6 (114), p.11337-113314

2016

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Large Area Film of Highly Crystalline, Cleavable, and Transferable Semi-Conducting 2D-Imine Covalent Organic Framework on Dielectric Glass Substrate

ACS applied materials & interfaces, 2024-05, Vol.16 (23), p.30485-30495

2024

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An interaction potential to study the thermal structure evolution of a thermoelectric material: β‐Cu2Se

Journal of computational chemistry, 2017-09, Vol.38 (25), p.2161-2170

2017

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Machine Learning-Driven Discovery of Key Descriptors for CO2 Activation over Two-Dimensional Transition Metal Carbides and Nitrides

ACS applied materials & interfaces, 2023-06, Vol.15 (25), p.30117-30126

2023

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Integrated docking and enhanced sampling-based selection of repurposing drugs for SARS-CoV-2 by targeting host dependent factors

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (20), p.9897-9908

2022

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Machine-Learning-Driven High-Throughput Screening of Transition-Metal Atom Intercalated g-C 3 N 4 /MX 2 (M = Mo, W; X = S, Se, Te) Heterostructures for the Hydrogen Evolution Reaction

ACS applied materials & interfaces, 2024-03, Vol.16 (10), p.12437-12445

2024

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A computational study of structural, electronic and carrier mobility of boron and phosphorus/nitrogen co-doped graphene

Physica. B, Condensed matter, 2019-10, Vol.571, p.291-295

2019

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High-Throughput Screening of Metal–Organic Frameworks for Ethane–Ethylene Separation Using the Machine Learning Technique

An amine decorated MOF for direct capture of CO2 from ambient air

Accelerating In Silico Discovery of Metal–Organic Frameworks for Ethane/Ethylene and Propane/Propylene Separation: A Synergistic Approach Integrating Molecular Simulation, Machine Learning, and Active Learning

Ferrous sulfide and carboxyl-functionalized ferroferric oxide incorporated PVDF-based nanocomposite membranes for simultaneous removal of highly toxic heavy-metal ions from industrial ground water

An amine decorated MOF for direct capture of CO 2 from ambient air

Magnetite-Coated Boron Nitride Nanosheets for the Removal of Arsenic(V) from Water

Building Unit Extractor for Metal–Organic Frameworks

High-Throughput Screening of Atomic Defects in MXenes for CO2 Capture, Activation, and Dissociation

d‑SEAMS: Deferred Structural Elucidation Analysis for Molecular Simulations

Universal Nucleation Behavior of Sheared Systems

Design expert based optimization of the pyrolysis process for the production of cattle dung bio-oil and properties characterization

Adsorptive Separation of CO2 from Multicomponent Mixtures of Flue Gas in Carbon Nanotube Arrays: A Grand Canonical Monte Carlo Study

Efficient CO2 Capture and Activation on Novel Two-Dimensional Transition Metal Borides

Underwater superoleophobic biomaterial based on waste potato peels for simultaneous separation of oil/water mixtures and dye adsorption

An efficient use of waste PE for hydrophobic surface coating and its application on cotton fibers for oil-water separator

Removal of heavy metal ions using functionalized graphene membranes: a molecular dynamics study

Effect of Ionic Liquid Impregnation in Highly Water-Stable Metal–Organic Frameworks, Covalent Organic Frameworks, and Carbon-Based Adsorbents for Post-combustion Flue Gas Treatment

Machine-Learning-Driven High-Throughput Screening of Transition-Metal Atom Intercalated g‑C3N4/MX2 (M = Mo, W; X = S, Se, Te) Heterostructures for the Hydrogen Evolution Reaction

Interfacial behavior of nonionic Tween 20 surfactant at oil-water interfaces in the presence of different types of nanoparticles

Large Area Film of Highly Crystalline, Cleavable, and Transferable Semi-Conducting 2D-Imine Covalent Organic Framework on Dielectric Glass Substrate

An interaction potential to study the thermal structure evolution of a thermoelectric material: β‐Cu2Se

Machine Learning-Driven Discovery of Key Descriptors for CO2 Activation over Two-Dimensional Transition Metal Carbides and Nitrides

Integrated docking and enhanced sampling-based selection of repurposing drugs for SARS-CoV-2 by targeting host dependent factors

Machine-Learning-Driven High-Throughput Screening of Transition-Metal Atom Intercalated g-C 3 N 4 /MX 2 (M = Mo, W; X = S, Se, Te) Heterostructures for the Hydrogen Evolution Reaction

A computational study of structural, electronic and carrier mobility of boron and phosphorus/nitrogen co-doped graphene

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