A comprehensive review on the synthesis and performance of different zirconium-based adsorbents for the removal of various water contaminants

S Sonal, BK Mishra - Chemical Engineering Journal, 2021 - Elsevier
Zirconium being a peculiar element, has been gaining meticulous attention in both
fundamental and application-based research, which varies from industrial applications to the …

Vibrational spectroscopic, quantum computational (DFT), reactivity (ELF, LOL and Fukui), molecular docking studies and molecular dynamic simulation on (6-methoxy …

VSJ Reeda, VB Jothy - Journal of Molecular Liquids, 2023 - Elsevier
Coumarin derivatives are bioactive heterocyclic compounds that have several conventions
in pharmaceutical and biomedical industries that describes their anticoagulant, antibacterial …

Synthesis of 1-piperoylpiperidine investigated through spectroscopy, quantum computation, pharmaceutical activity, docking and MD simulation against breast cancer

K Chandran, A Zochedh, AB Sultan… - Polycyclic Aromatic …, 2024 - Taylor & Francis
Piperoylpiperidine (1-PIP) was crystallized as a single unit by a slow evaporation process,
and it was examined using XRD and FT-IR spectroscopy. The centrosymmetric monoclinic …

Temperature regulated adsorption and desorption of heavy metals to A-MIL-121: Mechanisms and the role of exchangeable protons

C Ji, D Wu, J Lu, C Shan, Y Ren, T Li, L Lv, B Pan… - Water Research, 2021 - Elsevier
Adsorption is a viable technology to remove trace heavy metals from wastewater, but
regeneration of adsorbents in an economic and environmentally friendly manner often …

[HTML][HTML] Estimation of dipole moments by Solvatochromic shift method, spectroscopic analysis of UV–Visible, HOMO-LUMO, ESP map, Mulliken atomic charges, NBO …

B Shivaleela, GG Shivraj, SM Hanagodimath - Results in Chemistry, 2023 - Elsevier
Solvatochromic shift method has been used to estimate ground state (μ g) and excited state
(μ e) dipole moments of benzofuran derivative (5NFMOT) at room temperature in different …

Combinatorial effect of syringic acid-pyrazinamide adduct against luminal type breast cancer investigated through DFT, drug-likeness, and molecular docking …

M Priya, A Zochedh, K Palaniyandi… - Polycyclic aromatic …, 2024 - Taylor & Francis
Luminal type breast cancer is a type of breast cancer that has a favorable prognosis in
comparison to other forms. In accordance with the proliferation index, luminal-type breast …

Spectroscopic (FT-IR, FT-Raman, NMR and UV-Vis), ELF, LOL, NBO, and Fukui function investigations on (5-bromo-benzofuran-3-yl)-acetic acid hydrazide (5BBAH) …

SS Khemalapure, VS Katti, CS Hiremath… - Journal of Molecular …, 2019 - Elsevier
Experimental and theoretical spectroscopic studies were performed for the (5-Bromo-
benzofuran-3-yl)-acetic acid hydrazide (5BBAH) molecule. The research work was …

Synthesis, spectral characterization, DFT and in silico ADME studies of the novel pyrido [1, 2-a] benzimidazoles and pyrazolo [3, 4-b] pyridines

AS Badran, MA Ibrahim - Journal of Molecular Structure, 2023 - Elsevier
The chemical behavior of 3-substituted-6, 8-dimethylchromones 1-3 was studied towards
two selected nucleophiles namely 1H-benzimidazol-2-ylacetonitrile (R1) and 5-amino-2, 4 …

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR), reactivity (ELF, LOL and Fukui) and docking studies on 3-(2‑hydroxy-3‑methoxy-phenyl)-1-(3-nitro-phenyl) …

SB Radder, R Melavanki, U Radder… - Journal of Molecular …, 2022 - Elsevier
The present article encloses synthesis and characterizations of 3-(2‑hydroxy-3‑methoxy-
phenyl)-1-(3-nitro-phenyl)-propenoneby several experimental techniques such as FT-IR, FT …

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy …

SB Radder, R Melavanki, SM Hiremath, R Kusanur… - Heliyon, 2021 - cell.com
The spectroscopic analysis such as FT-IR, FT-Raman, UV-Vis and NMR are conducted for
the synthesized molecule by both experimental and theoretical approach. The theoretical …