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Materials Development and Processing for Biomedical Applications

1, 2022

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Eco-friendly sodium gluconate and trisodium citrate inhibitors for low carbon steel in simulated cooling water system: Theoretical study and molecular dynamic simulations

Journal of molecular liquids, 2020-12, Vol.319, p.114108, Article 114108

2020

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Concise total synthesis of (±)-aspidospermidine and computational study: FT-IR, NMR, NBO, NLO, FMO, MEP diagrams

Journal of molecular structure, 2018-08, Vol.1166, p.286-303

2018

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The composite microbeads of alginate, carrageenan, gelatin, and poly(lactic-co-glycolic acid): Synthesis, characterization and Density Functional Theory calculations

International journal of biological macromolecules, 2021-06, Vol.181, p.322-338

2021

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Mixed Organic Cation in Chiral Two-Dimensional Organic–Inorganic Hybrid Metal HalidesAn Ab Initio Study of Nonlinear Optical (NLO) Properties

Journal of physical chemistry. C, 2024-07, Vol.128 (27), p.11392-11400

2024

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The electronic and spectroscopic investigation of (±)- Dasycarpidone

Vibrational spectroscopy, 2020-11, Vol.111, p.103156, Article 103156

2020

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Performance of curing epoxy resin as potential anticorrosive coating for carbon steel in 3.5% NaCl medium: Combining experimental and computational approaches

Chemical physics letters, 2021-11, Vol.783, p.139081, Article 139081

2021

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The synthesis and characterization of 1-(Allyl)-3-(2-methylbenzyl)benzimidazolium chloride: FT-IR, NMR, and DFT computational investigation

Journal of molecular structure, 2019-02, Vol.1178, p.212-221

2019

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Efficient synthesis of chromeno[2,3-b]pyridine derivatives using Zn(OTf)2 as a catalyst: DFT computations, molecular docking and ADME studies

Journal of molecular liquids, 2023-04, Vol.375, p.121364, Article 121364

2023

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Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations

Journal of molecular modeling, 2021-03, Vol.27 (4), p.113-113, Article 113

2021

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An improved synthesis, spectroscopic (FT-IR, NMR) study and DFT computational analysis (IR, NMR, UV–Vis, MEP diagrams, NBO, NLO, FMO) of the 1,5-methanoazocino[4,3-b]indole core structure

Journal of molecular structure, 2018-03, Vol.1155, p.548-560

2018

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An efficient new method of ytterbium(III) triflate catalysis approach to the synthesis of substituted pyrroles: DFT, ADMET, and molecular docking investigations

Computational biology and chemistry, 2023-10, Vol.106, p.107930-107930, Article 107930

2023

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A combined molecular dynamic simulation, DFT calculations, and experimental study of the eriochrome black T dye adsorption onto chitosan in aqueous solutions

International journal of biological macromolecules, 2021-01, Vol.166, p.707-721

2021

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Experimental and DFT Modeling Studies for the Adsorptive Removal of Reactive Dyes from Wastewater

Separation science and technology, 2022-02, Vol.57 (3), p.339-353

2022

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Carbazole derivatives: Synthesis, spectroscopic characterization, antioxidant activity, molecular docking study, and the quantum chemical calculations

Journal of molecular liquids, 2021-05, Vol.330, p.115651, Article 115651

2021

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Synthesis of thiophene derivatives: Substituent effect, antioxidant activity, cyclic voltammetry, molecular docking, DFT, and TD-DFT calculations

Journal of molecular structure, 2022-06, Vol.1257, p.132607, Article 132607

2022

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Copper(II) chelates derived from an N,N,O-tridentate 2-pyridinecarboxaldehyde-N4-phenylsemicarbazone: Synthesis, spectral aspects, crystal structure, FMO and NBO analysis

Journal of molecular structure, 2023-04, Vol.1277, p.134866, Article 134866

2023

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Mixed ligand copper(II) chelates derived from an O, N, S- donor tridentate thiosemicarbazone: Synthesis, spectral aspects, FMO, and NBO analysis

Polyhedron, 2020-10, Vol.189, p.114736, Article 114736

2020

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Novel antioxidant quinoxaline derivative: Synthesis, crystal structure, theoretical studies, antidiabetic activity and molecular docking study

Journal of molecular structure, 2021-09, Vol.1239, p.130484, Article 130484

2021

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DFT computational study of trihalogenated aniline derivative's adsorption onto graphene/fullerene/fullerene-like nanocages, X12Y12 (X = Al, B, and Y = N, P)

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (19), p.8630-8643

2022

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Synthesis, spectroscopic characterization, DFT calculations, and molecular docking studies of new unsymmetric bishydrazone derivatives

Journal of molecular structure, 2021-11, Vol.1244, p.131224, Article 131224

2021

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Structural, electronic, and spectroscopic study on 1,5-methanoazocino[4,3-b]indole synthesized by TFB-based route

Chemical papers, 2021-09, Vol.75 (9), p.4549-4564

2021

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Molecular modeling study on the water-electrode surface interaction in hydrovoltaic energy

Scientific reports, 2023-08, Vol.13 (1), p.12803-12803, Article 12803

2023

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Chemical Reactivity: Volume 1: Theories and Principles

1, 2023

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Two empirical formulae for estimating standard entropy of inorganic ionic solids and a possible connection between two associated electronic structure principles

Polyhedron, 2021-07, Vol.202, p.115207, Article 115207

2021

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Materials Development and Processing for Biomedical Applications

Eco-friendly sodium gluconate and trisodium citrate inhibitors for low carbon steel in simulated cooling water system: Theoretical study and molecular dynamic simulations

Concise total synthesis of (±)-aspidospermidine and computational study: FT-IR, NMR, NBO, NLO, FMO, MEP diagrams

The composite microbeads of alginate, carrageenan, gelatin, and poly(lactic-co-glycolic acid): Synthesis, characterization and Density Functional Theory calculations

Mixed Organic Cation in Chiral Two-Dimensional Organic–Inorganic Hybrid Metal HalidesAn Ab Initio Study of Nonlinear Optical (NLO) Properties

The electronic and spectroscopic investigation of (±)- Dasycarpidone

Performance of curing epoxy resin as potential anticorrosive coating for carbon steel in 3.5% NaCl medium: Combining experimental and computational approaches

The synthesis and characterization of 1-(Allyl)-3-(2-methylbenzyl)benzimidazolium chloride: FT-IR, NMR, and DFT computational investigation

Efficient synthesis of chromeno[2,3-b]pyridine derivatives using Zn(OTf)2 as a catalyst: DFT computations, molecular docking and ADME studies

Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations

An improved synthesis, spectroscopic (FT-IR, NMR) study and DFT computational analysis (IR, NMR, UV–Vis, MEP diagrams, NBO, NLO, FMO) of the 1,5-methanoazocino[4,3-b]indole core structure

An efficient new method of ytterbium(III) triflate catalysis approach to the synthesis of substituted pyrroles: DFT, ADMET, and molecular docking investigations

A combined molecular dynamic simulation, DFT calculations, and experimental study of the eriochrome black T dye adsorption onto chitosan in aqueous solutions

Experimental and DFT Modeling Studies for the Adsorptive Removal of Reactive Dyes from Wastewater

Carbazole derivatives: Synthesis, spectroscopic characterization, antioxidant activity, molecular docking study, and the quantum chemical calculations

Synthesis of thiophene derivatives: Substituent effect, antioxidant activity, cyclic voltammetry, molecular docking, DFT, and TD-DFT calculations

Copper(II) chelates derived from an N,N,O-tridentate 2-pyridinecarboxaldehyde-N4-phenylsemicarbazone: Synthesis, spectral aspects, crystal structure, FMO and NBO analysis

Mixed ligand copper(II) chelates derived from an O, N, S- donor tridentate thiosemicarbazone: Synthesis, spectral aspects, FMO, and NBO analysis

Novel antioxidant quinoxaline derivative: Synthesis, crystal structure, theoretical studies, antidiabetic activity and molecular docking study

DFT computational study of trihalogenated aniline derivative's adsorption onto graphene/fullerene/fullerene-like nanocages, X12Y12 (X = Al, B, and Y = N, P)

Synthesis, spectroscopic characterization, DFT calculations, and molecular docking studies of new unsymmetric bishydrazone derivatives

Structural, electronic, and spectroscopic study on 1,5-methanoazocino[4,3-b]indole synthesized by TFB-based route

Molecular modeling study on the water-electrode surface interaction in hydrovoltaic energy

Chemical Reactivity: Volume 1: Theories and Principles

Two empirical formulae for estimating standard entropy of inorganic ionic solids and a possible connection between two associated electronic structure principles

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