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Hazard characterization of Alternaria toxins to identify data gaps and improve risk assessment for human health
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 …
RETRACTED: 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 …
[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 …
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
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 slee** …
determine their suitability for the formulation of the drugs for the treatment of slee** …
[HTML][HTML] Structure, chemical reactivity, NBO, MEP analysis and thermodynamic parameters of pentamethyl benzene using DFT study
JK Ojha, G Ramesh, BV Reddy - Chemical Physics Impact, 2023 - Elsevier
This study explores the structural, molecular and electronic properties of the pentamethyl
benzene (PMB) using quantum chemical calculations employing DFT/B3LYP/6–311++ G (d …
benzene (PMB) using quantum chemical calculations employing DFT/B3LYP/6–311++ G (d …
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
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 …
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 …