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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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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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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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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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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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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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Recent Advances in the Carrier Mobility of Two-Dimensional Materials: A Theoretical Perspective

ACS omega, 2020-06, Vol.5 (24), p.14203-14211

2020

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Catalysis in the digital age: Unlocking the power of data with machine learning

Wiley interdisciplinary reviews. Computational molecular science, 2024-09, Vol.14 (5), p.e1730-n/a

2024

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Electronic Structure of a Semiconducting Imine‐Covalent Organic Framework

Chemistry, an Asian journal, 2019-12, Vol.14 (24), p.4645-4650

2019

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Fe3O4‑Functionalized Boron Nitride Nanosheets as Novel Adsorbents for Removal of Arsenic(III) from Contaminated Water

ACS omega, 2020-05, Vol.5 (18), p.10301-10314

2020

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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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Janus Gold Nanoparticles from Nanodroplets of Alkyl Thiols: A Molecular Dynamics Study

Langmuir, 2017-03, Vol.33 (12), p.3056-3067

2017

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Effects of Electric Field on the Vapor–Liquid Equilibria of Nanoconfined Methanol and Ethanol

Journal of chemical and engineering data, 2014-10, Vol.59 (10), p.3090-3097

2014

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Structural and dynamical properties of Li+-dibenzo-18-crown-6(DB18C6) complex in pure solvents and at the aqueous-organic interface

Journal of molecular modeling, 2014-09, Vol.20 (9), p.2413-2413, Article 2413

2014

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Boron–Carbon–Nitride Sheet as a Novel Surface for Biological Applications: Insights from Density Functional Theory

ACS omega, 2019-02, Vol.4 (2), p.3732-3738

2019

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Fabrication of durable superhydrophobic coatings on cotton fabrics with photocatalytic activity by fluorine-free chemical modification for dual-functional water purification

New journal of chemistry, 2017, Vol.41 (11), p.4618-4628

2017

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Fabrication of zirconia based durable superhydrophobic–superoleophilic fabrics using non fluorinated materials for oil–water separation and water purification

RSC advances, 2016, Vol.6 (105), p.103632-103640

2016

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Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS‐CoV‐2 pathway

Journal of computational chemistry, 2022-07, Vol.43 (18), p.1237-1250

2022

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Unraveling the stacking effect and stability in nanocrystalline antimony through DFT

The Journal of physics and chemistry of solids, 2020-01, Vol.136, p.109156, Article 109156

2020

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Molecular Simulation Study of the Effect of Pressure on the Vapor−Liquid Interface of the Square-Well Fluid

Langmuir, 2005-04, Vol.21 (9), p.4218-4226

2005

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Dendrimer Versus Linear Conjugate: Influence of Polymeric Architecture on the Delivery and Anticancer Effect of Paclitaxel

Bioconjugate chemistry, 2006-11, Vol.17 (6), p.1464-1472

2006

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Structural Effects of Multiple Pathogenic Mutations Suggest a Model for the Initiation of Misfolding of the Prion Protein

Angewandte Chemie International Edition, 2015-06, Vol.54 (26), p.7529-7533

International ed. in English, 2015

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Heavy Metal-Induced Cerebral Small Vessel Disease: Insights into Molecular Mechanisms and Possible Reversal Strategies

International journal of molecular sciences, 2020-05, Vol.21 (11), p.3862

2020

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Formulation and Evaluation of Solid Lipid Nanoparticles of a Water Soluble Drug: Zidovudine

Chemical and Pharmaceutical Bulletin, 2010/05/01, Vol.58(5), pp.650-655

2010

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Rational Stabilization of Helix 2 of the Prion Protein Prevents Its Misfolding and Oligomerization

Journal of the American Chemical Society, 2014-12, Vol.136 (48), p.16704-16707

2014

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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

Building Unit Extractor for Metal–Organic Frameworks

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

d‑SEAMS: Deferred Structural Elucidation Analysis for Molecular Simulations

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

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

Recent Advances in the Carrier Mobility of Two-Dimensional Materials: A Theoretical Perspective

Catalysis in the digital age: Unlocking the power of data with machine learning

Electronic Structure of a Semiconducting Imine‐Covalent Organic Framework

Fe3O4‑Functionalized Boron Nitride Nanosheets as Novel Adsorbents for Removal of Arsenic(III) from Contaminated Water

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

Janus Gold Nanoparticles from Nanodroplets of Alkyl Thiols: A Molecular Dynamics Study

Effects of Electric Field on the Vapor–Liquid Equilibria of Nanoconfined Methanol and Ethanol

Structural and dynamical properties of Li+-dibenzo-18-crown-6(DB18C6) complex in pure solvents and at the aqueous-organic interface

Boron–Carbon–Nitride Sheet as a Novel Surface for Biological Applications: Insights from Density Functional Theory

Fabrication of durable superhydrophobic coatings on cotton fabrics with photocatalytic activity by fluorine-free chemical modification for dual-functional water purification

Fabrication of zirconia based durable superhydrophobic–superoleophilic fabrics using non fluorinated materials for oil–water separation and water purification

Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS‐CoV‐2 pathway

Unraveling the stacking effect and stability in nanocrystalline antimony through DFT

Molecular Simulation Study of the Effect of Pressure on the Vapor−Liquid Interface of the Square-Well Fluid

Dendrimer Versus Linear Conjugate: Influence of Polymeric Architecture on the Delivery and Anticancer Effect of Paclitaxel

Structural Effects of Multiple Pathogenic Mutations Suggest a Model for the Initiation of Misfolding of the Prion Protein

Heavy Metal-Induced Cerebral Small Vessel Disease: Insights into Molecular Mechanisms and Possible Reversal Strategies

Formulation and Evaluation of Solid Lipid Nanoparticles of a Water Soluble Drug: Zidovudine

Rational Stabilization of Helix 2 of the Prion Protein Prevents Its Misfolding and Oligomerization

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