Exploring the antimalarial, antioxidant, anti-inflammatory activities of newly synthesized transition metal (II) complexes bearing thiosemicarbazone ligands: Insights …
Enticed by the current scenario of infectious diseases, eight new Co (II), Ni (II), Cu (II), Zn (II)
complexes of thiosemicarbazone ligands were synthesized from benzaldehyde derivatives …
complexes of thiosemicarbazone ligands were synthesized from benzaldehyde derivatives …
Solvent potential effects (topological aspects, electron excitation), spectral characterization and biological attributes of NLO active 1-(2, 4-dinitrophenyl)-2-((E)-3 …
JNC Mishma, VB Jothy, A Irfan, B Narayana… - Journal of Molecular …, 2023 - Elsevier
Density functional theory (DFT) method has many applications in relation to biological as
well as NLO behaviour. It emerged as the most economically viable method for studying …
well as NLO behaviour. It emerged as the most economically viable method for studying …
Chemically modified covalent organic frameworks for a healthy and sustainable environment: First-principles study
Pure water is a key element for a sustainable and healthy environment of human
inhabitation. Since major sources of water contamination are industrially generated heavy …
inhabitation. Since major sources of water contamination are industrially generated heavy …
Exploring High-Performance Functionalized Corannulene Dimers: A DFT-Based Investigation for Novel Photovoltaic Applications
Our current research is focused on designing new corannulene derivatives that exhibit
significantly improved photovoltaic characteristics. These improvements comprise reduced …
significantly improved photovoltaic characteristics. These improvements comprise reduced …
Synthesis, Structural Characterization, Cytotoxicity, and Protein/DNA Binding Properties of Pyridoxylidene-Aminoguanidine-Metal (Fe, Co, Zn, Cu) Complexes
Pyridoxylidene-aminoguanidine (PLAG) and its transition metal complexes are biologically
active compounds with interesting properties. In this contribution, three new metal-PLAG …
active compounds with interesting properties. In this contribution, three new metal-PLAG …
Two-dimensional ZnS quantum dots for gas sensors: Electronic and adsorption properties
A sustainable and healthy environment for human settlement depends on clean air. There is
high demand for effective treatment techniques for hazardous gases produced by industry …
high demand for effective treatment techniques for hazardous gases produced by industry …
Structural activity, spectroscopic, Fukui, NCI, AIM, IGM combined with molecular docking and molecular dynamics simulation on 4-methylpyridinium 4 …
Methylpyridinium 4-hydroxybenzoate (4MPH) has been investigated using calculations
involving quantum chemical computations. Conformer using least energy had been found to …
involving quantum chemical computations. Conformer using least energy had been found to …
Effect of different solvents, molecular level vibrational energies, electronic, electrostatic, donar-acceptor and pharmaceutical studies on 3-methoxy phenyl acetonitrile …
S Rekha, S Tamilselvan, V Vetrivelan… - Journal of Molecular …, 2023 - Elsevier
The most economical method for analyzing molecular structure is density functional theory
(DFT), which has several applications in the study of vibrational spectrum biological …
(DFT), which has several applications in the study of vibrational spectrum biological …
[HTML][HTML] Electronic and gas sensing properties of ultrathin TiO2 quantum dots: a first-principles study
Clean air is essential for a sustainable and healthy human settlement. Hazardous gases
produced by industry ruin the air quality, thus it is crucial to find efficient treatment methods …
produced by industry ruin the air quality, thus it is crucial to find efficient treatment methods …
8-Aminoquinoline derived two Schiff base platforms: Synthesis, characterization, DFT insights, corrosion inhibitor, molecular docking, and pH-dependent antibacterial …
The current research divulges the synthesis of two new Schiff base (SB)(L NAPH/L O-VAN)
derived from 8-aminoquinoline (8-AMQ) in the presence of 2-hydroxy naphthaldehyde …
derived from 8-aminoquinoline (8-AMQ) in the presence of 2-hydroxy naphthaldehyde …