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Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS2 for NH3 gas detection

RSC advances, 2022-09, Vol.12 (40), p.25992-26010

2022

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The iron group transition-metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-CN) nanostructures for the smart therapeutic delivery of zidovudine (ZVD) as an antiretroviral drug: a theoretical calculation perspective

RSC advances, 2023-11, Vol.13 (48), p.3478-3496

2023

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X-Ray Crystallography, Spectral Analysis, DFT Studies, and Molecular Docking of (C9H15N3)[CdCl4] Hybrid Material against Methicillin-Resistant Staphylococcus aureus (MRSA)

Polycyclic aromatic compounds, 2024-01, Vol.44 (1), p.178-200

2024

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Yttrium- and zirconium-decorated Mg12O12–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH2N2) gas

RSC advances, 2023-08, Vol.13 (36), p.25391-25407

2023

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Structural benchmarking, density functional theory simulation, spectroscopic investigation and molecular docking of N-(1H-pyrrol-2-yl) methylene)-4-methylaniline as castration-resistant prostate cancer chemotherapeutic agent

Chemical physics impact, 2022-12, Vol.5, p.100091, Article 100091

2022

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Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X)

ACS omega, 2022-10, Vol.7 (39), p.35118-35135

2022

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Synthesis, characterization, DFT studies, and molecular modeling of azo dye derivatives as potential candidate for trypanosomiasis treatment

Chemical physics impact, 2022-06, Vol.4, p.100076, Article 100076

2022

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Adsorption and sensor performance of transition metal-decorated zirconium-doped silicon carbide nanotubes for NO2 gas application: a computational insight

RSC advances, 2024-02, Vol.14 (8), p.5351-5369

2024

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Contamination and pesticide multiresidue analysis in cotton production systems in Benin

DISCOVER ENVIRONMENT, 2024-05, Vol.2 (1), p.1-12, Article 54

2024

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Hydrogen storage capacity of C12X12 (X = N, P, and Si)

Chemical physics impact, 2022-12, Vol.5, p.100107, Article 100107

2022

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Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug

Chemical physics impact, 2023-12, Vol.7, p.100291, Article 100291

2023

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Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study

Scientific reports, 2023-11, Vol.13 (1), p.18856-18856, Article 18856

2023

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Synthesis, Characterization and Theoretical Investigations on the Molecular Structure, Electronic Property and anti-Trypanosomal Activity of Benzenesulphonamide-Based Carboxamide and Its Derivatives

Polycyclic aromatic compounds, 2023-11, Vol.43 (10), p.8690-8709

2023

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Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant

Scientific reports, 2023-06, Vol.13 (1), p.10470-10470, Article 10470

2023

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Systematic exo-endo encapsulation of hydroxyurea (HU) by Cu, Ag, and Au-doped gallium nitride nanotubes (GaNNT) for smart therapeutic delivery

Computers in biology and medicine, 2023-07, Vol.161, p.106934-106934, Article 106934

2023

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Modeling of Anthranilhydrazide (HL1) Salicylhydrazone and Its Copper Complexes Cu(I) and Cu(II) as a Potential Antimicrobial and Antituberculosis Therapeutic Candidate

Polycyclic aromatic compounds, 2024-02, Vol.44 (2), p.1109-1127

2024

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Heteroatoms (B, N, S) doped quantum dots as potential drug delivery system for isoniazid: insight from DFT, NCI, and QTAIM

Heliyon, 2023-01, Vol.9 (1), p.e12599, Article e12599

2023

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Preparation of novel [Co(SCN)4] hybrid material: crystal structure investigation, DFT mechanistic analysis, antioxidant activity, and molecular docking study for potential inflammatory disorder control

Journal of sulfur chemistry, 2024-07, Vol.45 (4), p.511-533

2024

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Modeling the anti-Methicillin-Resistant Staphylococcus aureus (MRSA) Activity of (E)-6-chloro-N2-phenyl-N4-(4-Phenyl-5-(Phenyl Diazinyl)-2λ3, 3 λ2- Thiazol-2-yl)-1, 3, 5-Triazine-2,4- Diamine

Polycyclic aromatic compounds, 2023-10, Vol.43 (9), p.7942-7969

2023

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Metals (Cu, Ag, Au) encapsulated gallium nitride nanotubes (GaNNTs) as sensors for hexabromodiphenyl ether (HBDE) emerging organic pollutant: A computational study

Journal of Saudi Chemical Society, 2023-07, Vol.27 (4), p.101667, Article 101667

2023

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Antibacterial Potential of Trihydroxycyclohexa-2,4-Diene-1-Carboxylic Acid: Insight from DFT, Molecular Docking, and Molecular Dynamic Simulation

Polycyclic aromatic compounds, 2024-03, Vol.44 (3), p.2128-2151

2024

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Polypyridyl Coordinated Re(I) complexes for human tenascin-C (TNC) as an Antibreast Cancer Agent: An Intuition from Molecular Modeling and Simulations

Polycyclic aromatic compounds, 2024-02, Vol.44 (2), p.1221-1237

2024

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Structural analysis, reactivity descriptors (HOMO-LUMO, ELF, NBO), effect of polar (DMSO, EtOH, H2O) solvation, and libido-enhancing potential of resveratrol by molecular docking

Chemical physics impact, 2023-12, Vol.7, p.100296, Article 100296

2023

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Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach

ACS omega, 2023-03, Vol.8 (11), p.9861-9872

2023

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Detection of hydrogen fluoride (HF) gas by Mg12O11-X (X = S, P, N, and B) nanosurfaces

Chemical physics impact, 2022-12, Vol.5, p.100129, Article 100129

2022

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Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS2 for NH3 gas detection

The iron group transition-metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-CN) nanostructures for the smart therapeutic delivery of zidovudine (ZVD) as an antiretroviral drug: a theoretical calculation perspective

X-Ray Crystallography, Spectral Analysis, DFT Studies, and Molecular Docking of (C9H15N3)[CdCl4] Hybrid Material against Methicillin-Resistant Staphylococcus aureus (MRSA)

Yttrium- and zirconium-decorated Mg12O12–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH2N2) gas

Structural benchmarking, density functional theory simulation, spectroscopic investigation and molecular docking of N-(1H-pyrrol-2-yl) methylene)-4-methylaniline as castration-resistant prostate cancer chemotherapeutic agent

Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X)

Synthesis, characterization, DFT studies, and molecular modeling of azo dye derivatives as potential candidate for trypanosomiasis treatment

Adsorption and sensor performance of transition metal-decorated zirconium-doped silicon carbide nanotubes for NO2 gas application: a computational insight

Contamination and pesticide multiresidue analysis in cotton production systems in Benin

Hydrogen storage capacity of C12X12 (X = N, P, and Si)

Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug

Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study

Synthesis, Characterization and Theoretical Investigations on the Molecular Structure, Electronic Property and anti-Trypanosomal Activity of Benzenesulphonamide-Based Carboxamide and Its Derivatives

Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant

Systematic exo-endo encapsulation of hydroxyurea (HU) by Cu, Ag, and Au-doped gallium nitride nanotubes (GaNNT) for smart therapeutic delivery

Modeling of Anthranilhydrazide (HL1) Salicylhydrazone and Its Copper Complexes Cu(I) and Cu(II) as a Potential Antimicrobial and Antituberculosis Therapeutic Candidate

Heteroatoms (B, N, S) doped quantum dots as potential drug delivery system for isoniazid: insight from DFT, NCI, and QTAIM

Preparation of novel [Co(SCN)4] hybrid material: crystal structure investigation, DFT mechanistic analysis, antioxidant activity, and molecular docking study for potential inflammatory disorder control

Modeling the anti-Methicillin-Resistant Staphylococcus aureus (MRSA) Activity of (E)-6-chloro-N2-phenyl-N4-(4-Phenyl-5-(Phenyl Diazinyl)-2λ3, 3 λ2- Thiazol-2-yl)-1, 3, 5-Triazine-2,4- Diamine

Metals (Cu, Ag, Au) encapsulated gallium nitride nanotubes (GaNNTs) as sensors for hexabromodiphenyl ether (HBDE) emerging organic pollutant: A computational study

Antibacterial Potential of Trihydroxycyclohexa-2,4-Diene-1-Carboxylic Acid: Insight from DFT, Molecular Docking, and Molecular Dynamic Simulation

Polypyridyl Coordinated Re(I) complexes for human tenascin-C (TNC) as an Antibreast Cancer Agent: An Intuition from Molecular Modeling and Simulations

Structural analysis, reactivity descriptors (HOMO-LUMO, ELF, NBO), effect of polar (DMSO, EtOH, H2O) solvation, and libido-enhancing potential of resveratrol by molecular docking

Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach

Detection of hydrogen fluoride (HF) gas by Mg12O11-X (X = S, P, N, and B) nanosurfaces

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