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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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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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Thermal conductivity of thermoelectric material β-Cu2Se: Implications on phonon thermal transport

Applied physics letters, 2017-10, Vol.111 (16)

2017

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Metadynamics-based enhanced sampling protocol for virtual screening: case study for 3CLpro protein for SARS-CoV-2

Journal of biomolecular structure & dynamics, 2022-08, Vol.40 (15), p.7002-7017

2022

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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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Electric field induced rotation of halogenated organic linkers in isoreticular metal–organic frameworks for nanofluidic applications

Molecular systems design & engineering, 2018-12, Vol.3 (6), p.951-958

2018

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Effect of salt on the adsorption of ionic surfactants at the air-water interface

Journal of molecular liquids, 2022-08, Vol.360, p.119498, Article 119498

2022

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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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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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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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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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Extraction of Gd3+ and UO22+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

The journal of physical chemistry. B, 2018-01, Vol.122 (3), p.1334-1344

2018

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Coupling Reactor-scale and Feature-Scale Simulations: ProcessTwin™ for Unit Processes

2024 8th IEEE Electron Devices Technology & Manufacturing Conference (EDTM), 2024, p.1-3

2024

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Direct Simulation of Ternary Mixture Separation in a ZIF‐8 Membrane at Molecular Scale

Advanced theory and simulations, 2019-11, Vol.2 (11), p.n/a

2019

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Extraction of Gd 3+ and UO 2 2+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

The journal of physical chemistry. B, 2018-01, Vol.122 (3), p.1334-1344

2018

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Dewetting dynamics of a gold film on graphene: implications for nanoparticle formation

Faraday discussions, 2016-01, Vol.186, p.153-17

2016

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An interaction potential to study the thermal structure evolution of a thermoelectric material: β-Cu 2 Se

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

2017

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Interaction potential models for bulk Zns, Zns nanoparticle, and Zns nanoparticle-PMMA from first-principles

Journal of computational chemistry, 2015-06, Vol.36 (15), p.1176-1186

2015

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An interaction potential to study the thermal structure evolution of a thermoelectric material: β-Cu2 Se

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

2017

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Extraction of Gd3+ and UO2 2+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

The journal of physical chemistry. B, 2018-01, Vol.122 (3), p.1334-1344

2018

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Electric field induced rotation of halogenated organic linkers in isoreticular metal-organic frameworks for nanofluidic applicationsElectronic supplementary information (ESI) available: Results from dipole moment calculations, rotational dihedral angle distributions, MSD profiles of methane and snapshots from simulations. See DOI: 10.1039/c8me00030a

2018-12

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

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

Thermal conductivity of thermoelectric material β-Cu2Se: Implications on phonon thermal transport

Metadynamics-based enhanced sampling protocol for virtual screening: case study for 3CLpro protein for SARS-CoV-2

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

Electric field induced rotation of halogenated organic linkers in isoreticular metal–organic frameworks for nanofluidic applications

Effect of salt on the adsorption of ionic surfactants at the air-water interface

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

Molecular simulation of shale gas adsorption and diffusion in inorganic nanopores

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

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

Extraction of Gd3+ and UO22+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

Coupling Reactor-scale and Feature-Scale Simulations: ProcessTwin™ for Unit Processes

Direct Simulation of Ternary Mixture Separation in a ZIF‐8 Membrane at Molecular Scale

Extraction of Gd 3+ and UO 2 2+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

Dewetting dynamics of a gold film on graphene: implications for nanoparticle formation

An interaction potential to study the thermal structure evolution of a thermoelectric material: β-Cu 2 Se

Interaction potential models for bulk Zns, Zns nanoparticle, and Zns nanoparticle-PMMA from first-principles

An interaction potential to study the thermal structure evolution of a thermoelectric material: β-Cu2 Se

Extraction of Gd3+ and UO2 2+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

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