[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 …
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 …
Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations
Abstract Transition metals Namely Rhodium (Rh), Iridium (Ir), and Cobalt (Co) doped silicon
carbide nanotube (SiCNT) surfaces were theoretically investigated using first-principles …
carbide nanotube (SiCNT) surfaces were theoretically investigated using first-principles …
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 …
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 …
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 …
[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 …
Solvent polarity, structural and electronic properties with different solvents and biological studies of 3, 3, 5-triphenylfuran-2 (3H)-one-cancers of the blood cells
The current work comprises synthesis, characterization and computational evaluation on 3,
3, 5-triphenylfuran-2 (3H)-one with density functional theory (DFT) as the underlying …
3, 5-triphenylfuran-2 (3H)-one with density functional theory (DFT) as the underlying …
Computational investigation into structural, topological, electronic properties, and biological evaluation of spiro [1H-indole-3, 2′-3H-1, 3-benzothiazole]-2-one
The current work comprises theoretical studies on spiro [1H-indole-3, 2′-3H-1, 3-
benzothiazole]-2-one employing density functional theory (DFT). The optimized structure …
benzothiazole]-2-one employing density functional theory (DFT). The optimized structure …