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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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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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Hydrogen adsorption in pyridine bridged porphyrin-covalent organic framework

International journal of hydrogen energy, 2019-01, Vol.44 (3), p.1782-1796

2019

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Molecular Insights on Morphology, Composition, and Stability of Mixed Micelles Formed by Ionic Surfactant and Nonionic Block Copolymer in Water Using Coarse-Grained Molecular Dynamics Simulations

Langmuir, 2023-04, Vol.39 (14), p.5031-5040

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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Does supercooled water retain its universal nucleation behavior under shear at high pressure?

Physical chemistry chemical physics : PCCP, 2023-08, Vol.25 (32), p.21528-21537

2023

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Insights into the Phase Diagram of Pluronic L64 Using Coarse-Grained Molecular Dynamics Simulations

The journal of physical chemistry. B, 2022-06, Vol.126 (25), p.4731-4744

2022

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Evaporation induced self-assembly of different shapes and sizes of nanoparticles: A molecular dynamics study

The Journal of chemical physics, 2019-01, Vol.150 (4), p.044708-044708

2019

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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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Removal of Heavy Metal Ions Using a Functionalized Single-Walled Carbon Nanotube: A Molecular Dynamics Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-07, Vol.119 (30), p.8349-8358

2015

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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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Molecular simulation of shale gas adsorption and diffusion in inorganic nanopores

Molecular simulation, 2015-04, Vol.41 (5-6), p.414-422

2015

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Fusing a machine learning strategy with density functional theory to hasten the discovery of 2D MXene-based catalysts for hydrogen generation

Journal of materials chemistry. A, Materials for energy and sustainability, 2023-04, Vol.11 (15), p.891-81

2023

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A hybrid topological and shape-matching approach for structure analysis

The Journal of chemical physics, 2021-04, Vol.154 (15), p.154502-154502

2021

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Phase Behavior of Pure PSPC and PEGylated Multicomponent Lipid and Their Interaction with Paclitaxel: An All-Atom MD Study

Langmuir, 2021-08, Vol.37 (34), p.10259-10271

2021

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Enhancement of Thermal Energy Transport across the Gold–Graphene Interface Using Nanoscale Defects: A Molecular Dynamics Study

Journal of physical chemistry. C, 2018-02, Vol.122 (4), p.2113-2121

2018

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Separation of Ethanol and Water Using Graphene and Hexagonal Boron Nitride Slit Pores: A Molecular Dynamics Study

Journal of physical chemistry. C, 2017-04, Vol.121 (14), p.7867-7880

2017

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Exploring the Anomalous Phase Behavior of High-Pressure Ices in Diamond Confinement

Journal of physical chemistry. C, 2020-03, Vol.124 (9), p.5460-5468

2020

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Effect of Different Surfactants on the Interfacial Behavior of the n‑Hexane–Water System in the Presence of Silica Nanoparticles

The journal of physical chemistry. B, 2016-07, Vol.120 (29), p.7265-7274

2016

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Wetting transition of nanodroplets of water on textured surfaces: a molecular dynamics study

Molecular simulation, 2014-05, Vol.40 (6), p.458-468

2014

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Vapor−Liquid Phase Coexistence, Critical Properties, and Surface Tension of Confined Alkanes

Journal of physical chemistry. C, 2009-04, Vol.113 (17), p.7170-7180

2009

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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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Understanding the role of polymers on the nucleating behavior of water in dilute supercooled solutions

The Journal of chemical physics, 2023-07, Vol.159 (4)

2023

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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

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

Hydrogen adsorption in pyridine bridged porphyrin-covalent organic framework

Molecular Insights on Morphology, Composition, and Stability of Mixed Micelles Formed by Ionic Surfactant and Nonionic Block Copolymer in Water Using Coarse-Grained Molecular Dynamics Simulations

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

Does supercooled water retain its universal nucleation behavior under shear at high pressure?

Insights into the Phase Diagram of Pluronic L64 Using Coarse-Grained Molecular Dynamics Simulations

Evaporation induced self-assembly of different shapes and sizes of nanoparticles: A molecular dynamics study

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

Removal of Heavy Metal Ions Using a Functionalized Single-Walled Carbon Nanotube: A Molecular Dynamics Study

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

Building Unit Extractor for Metal–Organic Frameworks

Molecular simulation of shale gas adsorption and diffusion in inorganic nanopores

Fusing a machine learning strategy with density functional theory to hasten the discovery of 2D MXene-based catalysts for hydrogen generation

A hybrid topological and shape-matching approach for structure analysis

Phase Behavior of Pure PSPC and PEGylated Multicomponent Lipid and Their Interaction with Paclitaxel: An All-Atom MD Study

Enhancement of Thermal Energy Transport across the Gold–Graphene Interface Using Nanoscale Defects: A Molecular Dynamics Study

Separation of Ethanol and Water Using Graphene and Hexagonal Boron Nitride Slit Pores: A Molecular Dynamics Study

Exploring the Anomalous Phase Behavior of High-Pressure Ices in Diamond Confinement

Effect of Different Surfactants on the Interfacial Behavior of the n‑Hexane–Water System in the Presence of Silica Nanoparticles

Wetting transition of nanodroplets of water on textured surfaces: a molecular dynamics study

Vapor−Liquid Phase Coexistence, Critical Properties, and Surface Tension of Confined Alkanes

d‑SEAMS: Deferred Structural Elucidation Analysis for Molecular Simulations

Understanding the role of polymers on the nucleating behavior of water in dilute supercooled solutions

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