Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS 2 for NH 3 gas detection

TE Gber, H Louis, AE Owen, BE Etinwa, I Benjamin… - RSC …, 2022 - pubs.rsc.org
2D transition metal dichalcogenide MoS2 monolayer quantum dots (MoS2-QD) and their
doped boron (B@ MoS2-QD), nitrogen (N@ MoS2-QD), phosphorus (P@ MoS2-QD), and …

Modeling of pristine, Ir-and Au-decorated C60 fullerenes as sensors for detection of Hydroxyurea and Nitrosourea drugs

GJ Ogunwale, H Louis, TE Gber… - Journal of Environmental …, 2022 - Elsevier
Even though Hydroxyurea (HU) and Nitrosourea (NU) are well known drugs efficient for
chemotherapy, the drugs' misuse and/or release of trace levels of un-metabolized drugs into …

Influence of anionic species on the molecular structure, nature of bonding, reactivity, and stability of ionic liquids-based on 1-butyl-3-methylimidazolium

MI Ofem, CA Ayi, H Louis, TE Gber, AA Ayi - Journal of Molecular Liquids, 2023 - Elsevier
The unique physicochemical properties of ionic liquids (ILs) have positioned them as a
significant class of solvents, making them a subject of considerable interest. In this …

Design of new bithieno thiophene (BTTI) central core-based small molecules as efficient hole transport materials for perovskite solar cells and donor materials for …

F Abbas, MD Mohammadi, H Louis, IO Amodu… - Materials Science and …, 2023 - Elsevier
This present study focuses on designing five bithienothiophene (BTTI) central core-based
small molecules (MPA-BTTI-A1-MPA-BTTI-A5) in exploring the optoelectronic properties to …

Synthesis, solvent role in TD-DFT (IEFPCM model), fluorescence and reactivity properties, topology and molecular docking studies on sulfathiazole derivative

S Arulmurugan, JP Vennila, HP Kavitha… - Journal of Molecular …, 2024 - Elsevier
A new class of Schiff base, 4-(butan-2-ylideneamino)-N-(thiazol-2-yl) benzenesulfonamide
(EMKTH) was synthesized from sulfathiazole by simple condensation with methyl ethyl …

[HTML][HTML] Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents

JA Agwupuye, H Louis, TE Gber, I Ahmad… - Chemical Physics …, 2022 - Elsevier
The need for novel antiviral drug particularly for hepatitis B (HBV) and C (HCV) virus cannot
be over emphasized hence, this work focuses on the stability and intermolecular interaction …

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

TE Gber, B Etinwa, I Benjamin, E Ekereke… - Chemical Physics …, 2023 - Elsevier
The concerning toxicity associated with hydroxyurea (HU), an anticancer drug used in
cancer treatment, has spurred significant attention within the research community over the …

Solvation and its influence on the electronic structure and pharmacological activity of 2-fluoro-6-trifluromethyl acetophenone

S Mallika, N Thirughanasambantham, B Revathi… - Journal of Molecular …, 2024 - Elsevier
The molecular framework and vibrational spectra of 2′-Fluoro-6′-Trifluoromethyl
Acetophenone (MA3) in diverse solvent environments are being studied using quantum …

Synthesis, characterization, and electronic structure of bioactive vanillin based fluorescent Schiff bases

ES Aazam, R Thomas - Journal of Molecular Liquids, 2024 - Elsevier
This manuscript presents a comprehensive investigation into the Synthesis, characterization,
and molecular properties of a novel compound,(E)-2-methoxy-4-((phenylimino) methyl) …

Theoretical investigation on solvents effect in molecular structure (TD-DFT, MEP, HOMO-LUMO), topological analysis and molecular docking studies of n-(5-((4 …

N Elangovan, S Sowrirajan, N Arumugam… - Polycyclic Aromatic …, 2024 - Taylor & Francis
B3LYP/cc-pVDZ generated the best N-(5-((4-ethylpiperazin-1-yl) methyl) pyridin-2-yl)-5-
fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo [d] imidazol-6-yl) pyrimidin-2-amine (TA) …