Unlocking the enigma: spectroscopic insights, molecular modelling, molecular docking, simulation and MMPBSA analysis of L-ornithine
L-ornithine (APA) has been thoroughly investigated in quantum chemistry using vibrational
spectroscopy and density functional theory (DFT). The B3LYP/6-311++ G (d, p) basis set …
spectroscopy and density functional theory (DFT). The B3LYP/6-311++ G (d, p) basis set …
Molecular insights into 5-hydroxymethylfurfural: a computational, spectroscopic, and docking investigation
S Savita, VS Jeba Reeda, N Siddiqui, H Arora… - Spectroscopy …, 2025 - Taylor & Francis
The quantum chemical properties of 5-hydroxymethylfurfural were investigated using
Density Functional Theory alongside vibrational spectroscopy. Key outcomes included …
Density Functional Theory alongside vibrational spectroscopy. Key outcomes included …
[HTML][HTML] Molecular docking and dynamic simulations of 2-phenoxyaniline and quantum computational, spectroscopic, DFT/TDDFT investigation of electronic states in …
phenoxyanline was thoroughly examined using several spectroscopy nuclear magnetic
resonance, IR, UV–vis, and quantum mechanical methodologies. DFT with basis set is …
resonance, IR, UV–vis, and quantum mechanical methodologies. DFT with basis set is …
Spectroscopic, quantum computational, molecular dynamic simulations, and molecular docking investigation of the biologically important compound-2, 6 …
S Savita, A Fatima, P Bhattacharya, A Saral… - Spectroscopy …, 2024 - Taylor & Francis
To establish the role in future drug development, 2, 6-diamino pyridine (2, 6-DAP) was
investigated experimentally using computational tools. NMR (1H, 13C), FTIR, and UV–Vis …
investigated experimentally using computational tools. NMR (1H, 13C), FTIR, and UV–Vis …
Structural, Fukui, non-covalent analysis, molecular docking, free energy landscapes, and principle component analysis of biological active 1, 8-naphthalic anhydride
VS Jeba Reeda, JN CheerlinMishma, P Divya… - Spectroscopy …, 2024 - Taylor & Francis
The present investigation involved the utilization of density functional theory to quantum
chemical estimates and vibrational spectral evaluation of 1, 8-Naphthalic anhydride (NTAH) …
chemical estimates and vibrational spectral evaluation of 1, 8-Naphthalic anhydride (NTAH) …
Facile one-pot fabrication of multifunctional silver nanoparticles utilizing biowaste for efficient pollutant degradation, heavy metal sensing, and bactericidal activity
Abstract Citrus peels constitute around 8-10% of total fruit biomass and are an abundant
source of functional organic compounds, however, they are commonly regarded as waste …
source of functional organic compounds, however, they are commonly regarded as waste …
Experimental spectroscopic, quantum computational, hirshfeld surface, molecular docking, and electronic excitation studies on an antibiotic agent: SDZ
M Kumar, A Fatima, M Singh, I Verma… - Polycyclic Aromatic …, 2023 - Taylor & Francis
In this report sulfadiazine (SDZ) has been experimentally and quantum chemically
investigated. Computational analysis was carried out theoretically using the density …
investigated. Computational analysis was carried out theoretically using the density …
Exploration of experimental, theoretical, Hirshfeld surface, molecular docking and electronic excitation studies of Menadione: A potent anti-cancer agent
In this report, experimental, Computational analysis of menadione (2 methyl-1, 4
nathoquinone) has been carried out theoretically by (DFT) density functional theory using …
nathoquinone) has been carried out theoretically by (DFT) density functional theory using …
Self-assembly for hybrid biomaterial of uridine monophosphate to enhance the optical phenomena
Solving the structural behavior of RNA is a big challenge for understanding researchers and
biogenetic engineers. We used the coordination tool to understand the UMP-RNA's …
biogenetic engineers. We used the coordination tool to understand the UMP-RNA's …
Quantum computational, spectroscopic analysis, and molecular docking studies of 2-chloroethyl benzene
In this work, theoretical and experimental aspects of 2-chloroethyl benzene (2-CEB) were
investigated and implemented for future investigations. Molecular geometry of target …
investigated and implemented for future investigations. Molecular geometry of target …