Probing the reactions of thiourea (CH4N2S) with metals (X= Au, Hf, Hg, Ir, Os, W, Pt, and Re) anchored on fullerene surfaces (C59X)
Upon various investigations conducted in search for a nanosensor material with the best
sensing performance, the need to explore these materials cannot be overemphasized as …
sensing performance, the need to explore these materials cannot be overemphasized as …
Modeling of Ca12O12, Mg12O12, and Al12N12 nanostructured materials as sensors for phosgene (Cl2CO)
The utilization of 3D nano-materials as sensors and detectors for several systems is
continuously being exploited, moreover, the detection limit by already existing devices is still …
continuously being exploited, moreover, the detection limit by already existing devices is still …
Antimicrobial activities of 1-phenyl-3-methyl-4-trichloroacetyl-pyrazolone: Experimental, DFT studies, and molecular docking investigation
The rate of bacterial resistance to antibiotics is faster than the rate of discovery of new
antibiotic classes. However, development of novel compounds with similar behavior but with …
antibiotic classes. However, development of novel compounds with similar behavior but with …
[HTML][HTML] Synthesis, characterization, DFT studies, and molecular modeling of azo dye derivatives as potential candidate for trypanosomiasis treatment
EC Agwamba, AD Udoikono, H Louis, EU Udoh… - Chemical Physics …, 2022 - Elsevier
This research aims to synthesize four compounds (CMP1, CMP2, CMP3 and CMP4) and
determine their suitability for the formulation of the drugs for the treatment of sleeping …
determine their suitability for the formulation of the drugs for the treatment of sleeping …
[HTML][HTML] Reactive azo compounds as a potential chemotherapy drugs in the treatment of malignant glioblastoma (GBM): Experimental and theoretical studies
This research work focuses on the synthesis, spectroscopic characterization, DFT studies,
and in silico molecular docking of two azo compounds;(E)-6-((4, 6-dichloro-1, 3, 5-triazin-2 …
and in silico molecular docking of two azo compounds;(E)-6-((4, 6-dichloro-1, 3, 5-triazin-2 …
Hazard characterization of Alternaria toxins to identify data gaps and improve risk assessment for human health
H Louro, A Vettorazzi, A López de Cerain… - Archives of …, 2024 - Springer
Fungi of the genus Alternaria are ubiquitous plant pathogens and saprophytes which are
able to grow under varying temperature and moisture conditions as well as on a large range …
able to grow under varying temperature and moisture conditions as well as on a large range …
Antispasmodic activity of carnosic acid extracted from rosmarinus officinalis: Isolation, spectroscopic characterization, DFT studies, and in silico molecular docking …
This research work focuses on the isolation, spectroscopic characterization (FT-IR, UV–vis,
and NMR), density functional theory (DFT) studies, and the potential application of carnosic …
and NMR), density functional theory (DFT) studies, and the potential application of carnosic …
Spectral analysis (FT-IR, FT-Raman, UV and NMR), molecular docking, ADMET properties and computational studies: 2-Hydroxy-5-nitrobenzaldehyde
K Nagarajan, N Surumbarkuzhali, K Parimala - Journal of the Indian …, 2023 - Elsevier
The hybrid correlation method was used to examine the spectra of 2-Hydroxy-5-
nitrobenzaldehyde (2H5NB) in the FT-IR, FT-Raman, UV–Vis and NMR ranges. For the best …
nitrobenzaldehyde (2H5NB) in the FT-IR, FT-Raman, UV–Vis and NMR ranges. For the best …
Hydrogen storage capacity of Al, Ca, Mg, Ni, and Zn decorated phosphorus-doped graphene: Insight from theoretical calculations
IJ Ikot, PO Olagoke, H Louis, DE Charlie… - International Journal of …, 2023 - Elsevier
In this work, adsorption of molecular hydrogen on five different metals: Aluminum, Calcium,
Magnesium, Nickel and Zinc decorated phosphorus-doped graphene have been …
Magnesium, Nickel and Zinc decorated phosphorus-doped graphene have been …
[HTML][HTML] Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents
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 …
be over emphasized hence, this work focuses on the stability and intermolecular interaction …