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First Exclusive Stereo‐ and Regioselective Preparation of 5‐Arylimino‐1,3,4‐Selenadiazole Derivatives: Synthesis, NMR analysis, and Computational Studies

Chemistry, an Asian journal, 2023-09, Vol.18 (17), p.e202300475-n/a

2023

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Synthesis of novel VO (II)‐thaizole complexes; spectral, conformational characterization, MOE‐docking and genotoxicity

Applied organometallic chemistry, 2019-09, Vol.33 (9), p.n/a

2019

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Green synthesis approach for novel benzenesulfonamide nanometer complexes with elaborated spectral, theoretical and biological treatments

Applied organometallic chemistry, 2018-09, Vol.32 (9), p.n/a

2018

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Elaborated spectral, modeling, QSAR, docking, thermal, antimicrobial and anticancer activity studies for new nanosized metal ion complexes derived from sulfamerazine azodye

Journal of thermal analysis and calorimetry, 2018-02, Vol.131 (2), p.1249-1267

2018

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Experimental and theoretical study on triazole derivatives as chelating agents to remove Fe++ Ions from wastewater in oil field

Journal of heterocyclic chemistry, 2020-06, Vol.57 (6), p.2586-2596

2020

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Antibacterial Properties and Computational Insights of Potent Novel Linezolid-Based Oxazolidinones

Pharmaceuticals (Basel, Switzerland), 2023-03, Vol.16 (4), p.516

2023

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Synthesis of Co(II), Cu(II), Hg(II), UO2(II) and Pb(II) binuclear nanometric complexes from multi‐donor ligand: Spectral, modeling, quantitative structure–activity relationship, docking and antitumor studies

Applied organometallic chemistry, 2017-11, Vol.31 (11), p.n/a

2017

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Electrochemical and theoretical investigation for some pyrazolone derivatives as inhibitors for the corrosion of C-steel in 0.5 M hydrochloric acid

Journal of molecular liquids, 2019-08, Vol.288, p.110994, Article 110994

2019

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Study on Regio- and Diastereoselectivity of the 1,3-Dipolar Cycloaddition Reaction of Azomethine Ylide with 2‑(Benzo[d]thiazol-2-yl)-3-(aryl)acrylonitrile: Synthesis, Spectroscopic, and Computational Approach

ACS omega, 2024-06, Vol.9 (22), p.23802-23821

2024

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Cospatial σ‑Hole and Lone Pair Interactions of Square-Pyramidal Pentavalent Halogen Compounds with π‑Systems: A Quantum Mechanical Study

ACS omega, 2021-02, Vol.6 (4), p.3319-3329

2021

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Computational exploration of SF6 adsorption and decomposition on SiGe and calcium-decorated SiGe surfaces

Adsorption : journal of the International Adsorption Society, 2024, Vol.30 (6), p.1175-1191

2024

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On the Potentiality of X‑T‑X3 Compounds (T = C, Si, and Ge, and X = F, Cl, and Br) as Tetrel- and Halogen-Bond Donors

ACS omega, 2021-07, Vol.6 (29), p.19330-19341

2021

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Exploring Pyrimidine-Based azo Dyes: Vibrational spectroscopic Assignments, TD-DFT Investigation, chemical Reactivity, HOMO-LUMO, ELF, LOL and NCI-RDG analysis

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2024-05, Vol.313, p.124093, Article 124093

2024

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Deliberate-Characterization for Ni(II)-Schiff Base Complexes: Promising In-Vitro Anticancer Feature that Matched MOE Docking-Approach

Journal of inorganic and organometallic polymers and materials, 2020-09, Vol.30 (9), p.3277-3293

2020

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Enhancing the inhibition and adsorption performance of SABIC iron corrosion in sulfuric acid by expired vitamins. Experimental and computational approach

RSC advances, 2021-05, Vol.11 (28), p.1792-1717

2021

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Natural parsley oil as a green and safe inhibitor for corrosion of X80 carbon steel in 0.5 M H2SO4 solution: a chemical, electrochemical, DFT and MC simulation approach

RSC advances, 2022-01, Vol.12 (5), p.2959-2971

2022

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Investigation of photophysical and electronic properties of aurone derivatives: Insights from spectroscopic techniques and density functional theory calculations

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2023-12, Vol.302, p.123130, Article 123130

2023

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Spectroscopic studies on a natural biomarker for the identification of origin and quality of tea extracts for the development of a portable and field deployable prototype

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2023-10, Vol.299, p.122842, Article 122842

2023

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Docking Approach to Predict Inhibition Activity of New Pt(II) Complexes Against Kinase Protein and Human DNA: Full Characterization, HF-FC Modeling and Genotoxicity

Journal of inorganic and organometallic polymers and materials, 2020-03, Vol.30 (3), p.907-922

2020

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QSPR study on nematic transition temperatures of thermotropic liquid crystals based on DFT-calculated descriptors

Liquid crystals, 2014-11, Vol.41 (11), p.1575-1582

Al-Fahemi, Jabir H.

2014

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External electric field effects on the σ-hole and lone-pair hole interactions of group V elements: a comparative investigation

RSC advances, 2021-01, Vol.11 (7), p.422-434

2021

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Wide bandgap semiconductor-based novel nanohybrid for potential antibacterial activity: ultrafast spectroscopy and computational studies

RSC advances, 2020-10, Vol.1 (64), p.3889-38899

2020

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Natural parsley oil as a green and safe inhibitor for corrosion of X80 carbon steel in 0.5 M H 2 SO 4 solution: a chemical, electrochemical, DFT and MC simulation approach

RSC advances, 2022-01, Vol.12 (5), p.2959-2971

2022

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The use of quantum-chemical descriptors for predicting the photoinduced toxicity of PAHs

Journal of molecular modeling, 2012-09, Vol.18 (9), p.4121-4129

Al-Fahemi, Jabir H.

2012

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π‐Hole Interactions: A Comparative Investigation Based on Boron‐Containing Molecules

ChemistrySelect (Weinheim), 2020-11, Vol.5 (42), p.13223-13231

2020

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First Exclusive Stereo‐ and Regioselective Preparation of 5‐Arylimino‐1,3,4‐Selenadiazole Derivatives: Synthesis, NMR analysis, and Computational Studies

Synthesis of novel VO (II)‐thaizole complexes; spectral, conformational characterization, MOE‐docking and genotoxicity

Green synthesis approach for novel benzenesulfonamide nanometer complexes with elaborated spectral, theoretical and biological treatments

Elaborated spectral, modeling, QSAR, docking, thermal, antimicrobial and anticancer activity studies for new nanosized metal ion complexes derived from sulfamerazine azodye

Experimental and theoretical study on triazole derivatives as chelating agents to remove Fe++ Ions from wastewater in oil field

Antibacterial Properties and Computational Insights of Potent Novel Linezolid-Based Oxazolidinones

Synthesis of Co(II), Cu(II), Hg(II), UO2(II) and Pb(II) binuclear nanometric complexes from multi‐donor ligand: Spectral, modeling, quantitative structure–activity relationship, docking and antitumor studies

Electrochemical and theoretical investigation for some pyrazolone derivatives as inhibitors for the corrosion of C-steel in 0.5 M hydrochloric acid

Study on Regio- and Diastereoselectivity of the 1,3-Dipolar Cycloaddition Reaction of Azomethine Ylide with 2‑(Benzo[d]thiazol-2-yl)-3-(aryl)acrylonitrile: Synthesis, Spectroscopic, and Computational Approach

Cospatial σ‑Hole and Lone Pair Interactions of Square-Pyramidal Pentavalent Halogen Compounds with π‑Systems: A Quantum Mechanical Study

Computational exploration of SF6 adsorption and decomposition on SiGe and calcium-decorated SiGe surfaces

On the Potentiality of X‑T‑X3 Compounds (T = C, Si, and Ge, and X = F, Cl, and Br) as Tetrel- and Halogen-Bond Donors

Exploring Pyrimidine-Based azo Dyes: Vibrational spectroscopic Assignments, TD-DFT Investigation, chemical Reactivity, HOMO-LUMO, ELF, LOL and NCI-RDG analysis

Deliberate-Characterization for Ni(II)-Schiff Base Complexes: Promising In-Vitro Anticancer Feature that Matched MOE Docking-Approach

Enhancing the inhibition and adsorption performance of SABIC iron corrosion in sulfuric acid by expired vitamins. Experimental and computational approach

Natural parsley oil as a green and safe inhibitor for corrosion of X80 carbon steel in 0.5 M H2SO4 solution: a chemical, electrochemical, DFT and MC simulation approach

Investigation of photophysical and electronic properties of aurone derivatives: Insights from spectroscopic techniques and density functional theory calculations

Spectroscopic studies on a natural biomarker for the identification of origin and quality of tea extracts for the development of a portable and field deployable prototype

Docking Approach to Predict Inhibition Activity of New Pt(II) Complexes Against Kinase Protein and Human DNA: Full Characterization, HF-FC Modeling and Genotoxicity

QSPR study on nematic transition temperatures of thermotropic liquid crystals based on DFT-calculated descriptors

External electric field effects on the σ-hole and lone-pair hole interactions of group V elements: a comparative investigation

Wide bandgap semiconductor-based novel nanohybrid for potential antibacterial activity: ultrafast spectroscopy and computational studies

Natural parsley oil as a green and safe inhibitor for corrosion of X80 carbon steel in 0.5 M H 2 SO 4 solution: a chemical, electrochemical, DFT and MC simulation approach

The use of quantum-chemical descriptors for predicting the photoinduced toxicity of PAHs

π‐Hole Interactions: A Comparative Investigation Based on Boron‐Containing Molecules

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