High-Throughput Screening of Metal–Organic Frameworks for Ethane–Ethylene Separation Using the Machine Learning Technique von Halder, Prosun, Singh, Jayant K

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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 Dynam... von Bhendale, Mangesh, Singh, Jayant K.

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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... von Daoo, Varad, Singh, Jayant K.

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An amine decorated MOF for direct capture of CO2 from ambient air von Gupta, Mayank, Daoo, Varad, Singh, Jayant K

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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 von Abraham, B. Moses, Sinha, Priyanka, Halder, Prosun, Singh, Jayant K

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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 industr... von Mishra, Shruti, Singh, Arun K., Singh, Jayant K.

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Hydrogen adsorption in pyridine bridged porphyrin-covalent organic framework von Ghosh, Sarbani, Singh, Jayant K.

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Does supercooled water retain its universal nucleation behavior under shear at high pressure? von Srirangam, Snehitha, Bhendale, Mangesh, Singh, Jayant K

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Insights into the Phase Diagram of Pluronic L64 Using Coarse-Grained Molecular Dynamics Simulations von Bhendale, Mangesh, Srivastava, Arpita, Singh, Jayant K.

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Evaporation induced self-assembly of different shapes and sizes of nanoparticles: A molecular dynamics study von Katiyar, Parul, Singh, Jayant K.

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Homogeneous nucleation of sheared liquids: advances and insights from simulations and theory von Goswami, Amrita, Singh, Jayant K

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Removal of Heavy Metal Ions Using a Functionalized Single-Walled Carbon Nanotube: A Molecular Dynamics Study von Anitha, K, Namsani, Sadanandam, Singh, Jayant K

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An amine decorated MOF for direct capture of CO 2 from ambient air von Gupta, Mayank, Daoo, Varad, Singh, Jayant K

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Magnetite-Coated Boron Nitride Nanosheets for the Removal of Arsenic(V) from Water von Bangari, Raghubeer S, Singh, Arun K, Namsani, Sadanandam, Singh, Jayant K, Sinha, Niraj

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Building Unit Extractor for Metal–Organic Frameworks von Halder, Prosun, Prerna, Singh, Jayant K

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Enhancement of Thermal Energy Transport across the Gold–Graphene Interface Using Nanoscale Defects: A Molecular Dynamics Study von Namsani, Sadanandam, Singh, Jayant K

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Separation of Ethanol and Water Using Graphene and Hexagonal Boron Nitride Slit Pores: A Molecular Dynamics Study von Kommu, Anitha, Singh, Jayant K

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A hybrid topological and shape-matching approach for structure analysis von Goswami, Amrita, Singh, Jayant K.

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Phase Behavior of Pure PSPC and PEGylated Multicomponent Lipid and Their Interaction with Paclitaxel: An All-Atom MD Study von Dutta, Prantar, Pramanik, Debabrata, Singh, Jayant K

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Exploring the Anomalous Phase Behavior of High-Pressure Ices in Diamond Confinement von Goswami, Amrita, Singh, Jayant K

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