Molecular structure, electronic properties, reactivity (ELF, LOL, and Fukui), and NCI-RDG studies of the binary mixture of water and essential oil of Phlomis bruguieri
Essential oils are volatile oil-like liquids with a characteristic strong smell and taste. They are
formed in plants and are then extracted. Essential oils have extremely strong physiological …
formed in plants and are then extracted. Essential oils have extremely strong physiological …
[HTML][HTML] Hydrogen storage capacity of C12X12 (X= N, P, and Si)
Nanomaterials have attracted great interest in recent years due to their unique surface
properties. The high surface to volume ratio of these materials has significant implications …
properties. The high surface to volume ratio of these materials has significant implications …
Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile
K Arulaabaranam, S Muthu, G Mani, ASB Geoffrey - Heliyon, 2021 - cell.com
Abstract Computational calculations of 5-bromo-3-nitropyridine-2-carbonitrile (5B3N2C) on
molecular structure and on energy are implemented using the 6-311++ G (d, p) basis set by …
molecular structure and on energy are implemented using the 6-311++ G (d, p) basis set by …
Unveiling Drug Discovery Insights Through Molecular Electrostatic Potential Analysis
Molecular electrostatic potential (MESP) analysis has emerged as a pivotal tool in drug
discovery, providing insights into molecular reactivity and noncovalent interactions essential …
discovery, providing insights into molecular reactivity and noncovalent interactions essential …
Solvent potential effects (topological aspects, electron excitation), spectral characterization and biological attributes of NLO active 1-(2, 4-dinitrophenyl)-2-((E)-3 …
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 …
Mo2C‐Based Ceramic Electrode with High Stability and Catalytic Activity for Hydrogen Evolution Reaction at High Current Density
A Huang, H Huang, F Wang, N Ke, C Tan, L Hao, X Xu… - Small, 2024 - Wiley Online Library
Develo** robust electrodes with high catalytic performance is a key step for expanding
practical HER (hydrogen evolution reaction) applications. This paper reports on novel …
practical HER (hydrogen evolution reaction) applications. This paper reports on novel …
Bonding nature, nucleophilic reactivity and electron excitation of NLO active 2, 6 dichloroindophenol sodium salt (polar and non polar solvents) with topology analysis …
JNC Mishma, VB Jothy, S Muthu, A Irfan - Journal of Molecular Liquids, 2022 - Elsevier
Abstract 2, 6 Dichloroindophenol sodium salt was an aromatic compound evaluated by DFT
through experimental and computation using various solvents used in solvation analysis …
through experimental and computation using various solvents used in solvation analysis …
Solvent-solute polarity, electrophilic, steric effects, reactive sites, themodynamic quantities discussion and biological evaluation of lung cancer antiproliferative …
The current study of spirobrassinin and its related compounds, 1-methoxyspirobrassinol and
the 5-bromo analogue of methoxyspirobrassinin is performed to reveal a comparison among …
the 5-bromo analogue of methoxyspirobrassinin is performed to reveal a comparison among …
Solvent-solute interaction, thermodynamic behaviour, structural, chemical and anti-cancer biological properties of 3 (2H)-furanone derivatives
In this work, the structures, reactivities, and electronic and biological properties of the 3 (2H)-
furanone derivatives, 2-hydroxy-2, 5-diphenyl-4-(phenylamino) furan-3 (2H)-one (HDPF), 2 …
furanone derivatives, 2-hydroxy-2, 5-diphenyl-4-(phenylamino) furan-3 (2H)-one (HDPF), 2 …
[HTML][HTML] Molecular level interaction of solvents (water, benzene and DMSO) analysis of the 2-Bromo-6-nitrotoluene's reactive charge transfer, docking, and …
The chemical structure of 2-Bromo-6-nitrotoluene was optimized using the B3LYP/6–311++
G (d, p) basis set and density functional theory. Calculations were made on the molecules of …
G (d, p) basis set and density functional theory. Calculations were made on the molecules of …