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[3+2] regioselective annulation reaction of 2-arylidene-1,3-indandiones towards synthesis of spirocyclopentenes: understanding the mechanism of γ-attack vs. α-attack using DFT studies

RSC advances, 2021-12, Vol.11 (61), p.38648-38653

2021

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New zinc complexes derived from "self-adaptable" acyclic diiminodipyrromethanes as potent catalysts for the reduction of curing temperature of bisphenol-A/F benzoxazines

RSC advances, 2020-10, Vol.1 (6), p.36275-36286

2020

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Synthesis of tetrahydrochromenes and dihydronaphthofurans via a cascade process of [3 + 3] and [3 + 2] annulation reactions: mechanistic insight for 6- endo-trig and 5- exo-trig cyclisation

RSC advances, 2023-02, Vol.13 (9), p.5796-5803

2023

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Impact and Shear Behavior of PLA/12%Cu Reinforced Composite Filament Printed at Different FDM Conditions

Arabian journal for science and engineering (2011), 2021-12, Vol.46 (12), p.12709-12720

2021

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On the misincorporation of nucleotides opposite mutagenic cyclic 1,N2-propanoguanine: A computational investigation

Journal of molecular graphics & modelling, 2018-10, Vol.85, p.270-280

2018

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Evaluation of metal ion sensing behaviour of fluorescent probe along with its precursors: PET-CHEF mechanism, molecular logic gate behaviour and DFT studies

Journal of inclusion phenomena and macrocyclic chemistry, 2019-10, Vol.95 (1-2), p.79-89

2019

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The first highly selective turn “ON” fluorescent sensor for vanadyl (VO 2+ ) ions: DFT studies and molecular logic gate behavior

New journal of chemistry, 2018, Vol.42 (5), p.3833-3839

2018

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In Silico Screening, Alanine Mutation, and DFT Approaches for Identification of NS2B/NS3 Protease Inhibitors

Biochemistry Research International, 2016-01, Vol.2016 (2016), p.273-285

2016

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Quantum chemical investigation on the role of Li adsorbed on anatase (101) surface nano-materials on the storage of molecular hydrogen

Journal of molecular modeling, 2015-06, Vol.21 (6), p.142-142, Article 142

2015

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Design, synthesis, anticancer activity of new amide derivatives derived from 1,2,3-triazole-benzofuran hybrids: An insights from molecular docking, molecular dynamics simulation and DFT studies

Journal of molecular structure, 2023-02, Vol.1273, p.134250, Article 134250

2023

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Design, synthesis and apoptotic activity of substituted chalcones tethered 1,3,5-triazine hybrids: An insights from molecular docking, molecular dynamics simulations, DFT, ADME, and DAPI analyses

Journal of molecular structure, 2024-11, Vol.1315, p.138869, Article 138869

2024

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3+2 regioselective annulation reaction of 2-arylidene-1,3-indandiones towards synthesis of spirocyclopentenes: understanding the mechanism of γ-attack vs. α-attack using DFT studies

RSC advances, 2021-11, Vol.11 (61), p.38648

2021

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Surface-modified gold nanoparticles: A novel chemical probe for precise fluorescent detection of aluminium (Al3+) ions; investigating DFT insights and molecular logic gate behaviour

Journal of molecular liquids, 2024-03, Vol.397, p.124039, Article 124039

2024

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Synthesis of tetrahydrochromenes and dihydronaphthofurans a cascade process of [3 + 3] and [3 + 2] annulation reactions: mechanistic insight for 6- and 5- cyclisation

RSC advances, 2023-02, Vol.13 (9), p.5796-583

2023

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Construction of anisotropic nanostructures by self-assembly of aggregation-induced emission driven from tris-branched [2]rotaxane based molecular zipper

Materials today chemistry, 2022-06, Vol.24, p.100997, Article 100997

2022

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The first highly selective turn "ON" fluorescent sensor for vanadyl (VO2+) ions: DFT studies and molecular logic gate behaviorElectronic supplementary information (ESI) available. See DOI: 10.1039/c7nj04434h

2018-02

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[3+2] regioselective annulation reaction of 2-arylidene-1,3-indandiones towards synthesis of spirocyclopentenes: understanding the mechanism of γ-attack α-attack using DFT studies

RSC advances, 2021-12, Vol.11 (61), p.38648-38653

2021

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Quantum-chemical prediction of the effects of Ni-loading on the hydrogenation and water-splitting efficiency of TiO2 nanoparticles with an experimental test

Chemical physics letters, 2017-01, Vol.667, p.278-283

2017

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On the misincorporation of nucleotides opposite mutagenic cyclic 1,N 2 -propanoguanine: A computational investigation

Journal of molecular graphics & modelling, 2018-09, Vol.85, p.270

2018

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Computational and experimental studies on the effect of hydrogenation of Ni-doped TiO 2 anatase nanoparticles for the application of water splitting

RSC advances, 2015, Vol.5 (99), p.81371-81377

2015

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Understanding the Mechanism of SN2′ vs. SN2 in Cascade Reaction of β‐Naphthol and Nitrostyrene Derived MBH Acetates

ChemistrySelect (Weinheim), 2020-03, Vol.5 (10), p.3080-3084

2020

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Understanding the Mechanism of S N 2′ vs . S N 2 in Cascade Reaction of β‐Naphthol and Nitrostyrene Derived MBH Acetates

ChemistrySelect (Weinheim), 2020-03, Vol.5 (10), p.3080-3084

2020

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Computational and experimental studies on the effect of hydrogenation of Ni-doped TiO2 anatase nanoparticles for the application of water splittingElectronic supplementary information (ESI) available. See DOI: 10.1039/c5ra16119c

2015-09

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Computational and experimental studies on the effect of hydrogenation of Ni-doped TiO sub(2) anatase nanoparticles for the application of water splitting

RSC advances, 2015-09, Vol.5 (99), p.81371-81377

2015

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Structural and theoretical investigations of a novel hexanuclear Lanthanum (III) cluster self-assembled through a functionalized β-diketone ligand via atmospheric CO2 fixation

Journal of molecular structure, 2023-10, Vol.1290, p.135851, Article 135851

2023

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[3+2] regioselective annulation reaction of 2-arylidene-1,3-indandiones towards synthesis of spirocyclopentenes: understanding the mechanism of γ-attack vs. α-attack using DFT studies

New zinc complexes derived from "self-adaptable" acyclic diiminodipyrromethanes as potent catalysts for the reduction of curing temperature of bisphenol-A/F benzoxazines

Synthesis of tetrahydrochromenes and dihydronaphthofurans via a cascade process of [3 + 3] and [3 + 2] annulation reactions: mechanistic insight for 6- endo-trig and 5- exo-trig cyclisation

Impact and Shear Behavior of PLA/12%Cu Reinforced Composite Filament Printed at Different FDM Conditions

On the misincorporation of nucleotides opposite mutagenic cyclic 1,N2-propanoguanine: A computational investigation

Evaluation of metal ion sensing behaviour of fluorescent probe along with its precursors: PET-CHEF mechanism, molecular logic gate behaviour and DFT studies

The first highly selective turn “ON” fluorescent sensor for vanadyl (VO 2+ ) ions: DFT studies and molecular logic gate behavior

In Silico Screening, Alanine Mutation, and DFT Approaches for Identification of NS2B/NS3 Protease Inhibitors

Quantum chemical investigation on the role of Li adsorbed on anatase (101) surface nano-materials on the storage of molecular hydrogen

Design, synthesis, anticancer activity of new amide derivatives derived from 1,2,3-triazole-benzofuran hybrids: An insights from molecular docking, molecular dynamics simulation and DFT studies

Design, synthesis and apoptotic activity of substituted chalcones tethered 1,3,5-triazine hybrids: An insights from molecular docking, molecular dynamics simulations, DFT, ADME, and DAPI analyses

3+2 regioselective annulation reaction of 2-arylidene-1,3-indandiones towards synthesis of spirocyclopentenes: understanding the mechanism of γ-attack vs. α-attack using DFT studies

Surface-modified gold nanoparticles: A novel chemical probe for precise fluorescent detection of aluminium (Al3+) ions; investigating DFT insights and molecular logic gate behaviour

Synthesis of tetrahydrochromenes and dihydronaphthofurans a cascade process of [3 + 3] and [3 + 2] annulation reactions: mechanistic insight for 6- and 5- cyclisation

Construction of anisotropic nanostructures by self-assembly of aggregation-induced emission driven from tris-branched [2]rotaxane based molecular zipper

The first highly selective turn "ON" fluorescent sensor for vanadyl (VO2+) ions: DFT studies and molecular logic gate behaviorElectronic supplementary information (ESI) available. See DOI: 10.1039/c7nj04434h

[3+2] regioselective annulation reaction of 2-arylidene-1,3-indandiones towards synthesis of spirocyclopentenes: understanding the mechanism of γ-attack α-attack using DFT studies

Quantum-chemical prediction of the effects of Ni-loading on the hydrogenation and water-splitting efficiency of TiO2 nanoparticles with an experimental test

On the misincorporation of nucleotides opposite mutagenic cyclic 1,N 2 -propanoguanine: A computational investigation

Computational and experimental studies on the effect of hydrogenation of Ni-doped TiO 2 anatase nanoparticles for the application of water splitting

Understanding the Mechanism of SN2′ vs. SN2 in Cascade Reaction of β‐Naphthol and Nitrostyrene Derived MBH Acetates

Understanding the Mechanism of S N 2′ vs . S N 2 in Cascade Reaction of β‐Naphthol and Nitrostyrene Derived MBH Acetates

Computational and experimental studies on the effect of hydrogenation of Ni-doped TiO2 anatase nanoparticles for the application of water splittingElectronic supplementary information (ESI) available. See DOI: 10.1039/c5ra16119c

Computational and experimental studies on the effect of hydrogenation of Ni-doped TiO sub(2) anatase nanoparticles for the application of water splitting

Structural and theoretical investigations of a novel hexanuclear Lanthanum (III) cluster self-assembled through a functionalized β-diketone ligand via atmospheric CO2 fixation

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