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High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insight

International journal of hydrogen energy, 2021-11, Vol.46 (76), p.37814-37823

2021

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Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study

Journal of molecular modeling, 2021-04, Vol.27 (4), p.117, Article 117

2021

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Designing dithienothiophene (DTT)-based donor materials with efficient photovoltaic parameters for organic solar cells

Journal of molecular modeling, 2019-08, Vol.25 (8), p.222-222, Article 222

2019

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Synthesis, DFT Studies, Molecular Docking and Biological Activity Evaluation of Thiazole-Sulfonamide Derivatives as Potent Alzheimer's Inhibitors

Molecules (Basel, Switzerland), 2023-01, Vol.28 (2), p.559

2023

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DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties

Journal of molecular modeling, 2021-06, Vol.27 (6), p.188-188, Article 188

2021

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Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X12Y12 nano-cages

Journal of materials chemistry. C, Materials for optical and electronic devices, 2016-01, Vol.4 (46), p.10919-10934

Ayub, Khurshid

2016

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Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells

ACS omega, 2022-01, Vol.7 (1), p.844-862

2022

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Mechanochemical Transformation of CF3 Group: Synthesis of Amides and Schiff Bases

Advanced synthesis & catalysis, 2021-12, Vol.363 (24), p.5448-5460

2021

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Transition Metal Doped Boron Nitride Nanocages as High Performance Nonlinear Optical Materials: A DFT Study

Journal of inorganic and organometallic polymers and materials, 2023-04, Vol.33 (4), p.943-955

2023

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Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2

Journal of chemistry, 2020, Vol.2020 (2020), p.1-12

2020

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Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study

ACS omega, 2020-04, Vol.5 (13), p.7641-7650

2020

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Gas hydrates model for the mechanistic investigation of the Wittig reaction “on water”

RSC advances, 2016-01, Vol.6 (28), p.23448-23458

2016

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Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications

Journal of molecular modeling, 2022-12, Vol.28 (12), p.395-395, Article 395

2022

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A New Strategy of bi-Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability

Journal of inorganic and organometallic polymers and materials, 2021-07, Vol.31 (7), p.3062-3076

2021

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Covalent Organic Framework (C6N6) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study

Materials, 2022-10, Vol.15 (21), p.7425

2022

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Electronic structure of polythiophene gas sensors for chlorinated analytes

Journal of molecular modeling, 2020-02, Vol.26 (3), p.44-44, Article 44

2020

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Synthesis, crystal structures and spectroscopic properties of triazine-based hydrazone derivatives; a comparative experimental-theoretical study

Molecules (Basel, Switzerland), 2015-04, Vol.20 (4), p.5851-5874

2015

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Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C3O[C(CN)2]2M3 (where M = Li, Na, and K) Clusters: A DFT Study

Molecules (Basel, Switzerland), 2023-02, Vol.28 (4), p.1827

2023

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Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation

Molecules (Basel, Switzerland), 2023-05, Vol.28 (10), p.4060

2023

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Sensing Behavior of Pristine and TM-decorated Zn12O12 Nanocage Towards Toxic Formaldehyde, Phosgene and Thiophosgene Gases

Journal of inorganic and organometallic polymers and materials, 2024-06, Vol.34 (6), p.2351-2365

2024

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Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts

Materials, 2023-03, Vol.16 (7), p.2792

2023

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Optimization study and application of box-behnken model for probing eggshell supported transition metals based catalysts to synthesize hydrazone & dihydropyrimidinones

Scientific reports, 2024-10, Vol.14 (1), p.23270-16, Article 23270

2024

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An activatable NIR turn-on fluorescent probe for copper (II) ion and live cell imaging

Scientific reports, 2024-08, Vol.14 (1), p.19068-13

2024

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Designing Novel Zn-Decorated Inorganic B12P12 Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO2 Sensing Materials

ACS omega, 2020-06, Vol.5 (25), p.15547-15556

2020

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Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior

Journal of molecular modeling, 2022-12, Vol.28 (12), p.381-381, Article 381

2022

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High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insight

Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study

Designing dithienothiophene (DTT)-based donor materials with efficient photovoltaic parameters for organic solar cells

Synthesis, DFT Studies, Molecular Docking and Biological Activity Evaluation of Thiazole-Sulfonamide Derivatives as Potent Alzheimer's Inhibitors

DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties

Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X12Y12 nano-cages

Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells

Mechanochemical Transformation of CF3 Group: Synthesis of Amides and Schiff Bases

Transition Metal Doped Boron Nitride Nanocages as High Performance Nonlinear Optical Materials: A DFT Study

Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2

Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study

Gas hydrates model for the mechanistic investigation of the Wittig reaction “on water”

Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications

A New Strategy of bi-Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability

Covalent Organic Framework (C6N6) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study

Electronic structure of polythiophene gas sensors for chlorinated analytes

Synthesis, crystal structures and spectroscopic properties of triazine-based hydrazone derivatives; a comparative experimental-theoretical study

Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C3O[C(CN)2]2M3 (where M = Li, Na, and K) Clusters: A DFT Study

Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation

Sensing Behavior of Pristine and TM-decorated Zn12O12 Nanocage Towards Toxic Formaldehyde, Phosgene and Thiophosgene Gases

Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts

Optimization study and application of box-behnken model for probing eggshell supported transition metals based catalysts to synthesize hydrazone & dihydropyrimidinones

An activatable NIR turn-on fluorescent probe for copper (II) ion and live cell imaging

Designing Novel Zn-Decorated Inorganic B12P12 Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO2 Sensing Materials

Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior

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