Unlocking the enigma: spectroscopic insights, molecular modelling, molecular docking, simulation and MMPBSA analysis of L-ornithine

C Kumari, S Savita, VSJ Reeda, M Shahid… - Journal of Molecular …, 2024 - Elsevier
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 …

Self-Cleaning and Charge Transport Properties of Foils Coated with Acrylic Paint Containing TiO2 Nanoparticles

SJ Armaković, MM Savanović, MV Šiljegović, M Kisić… - Inorganics, 2024 - mdpi.com
The study comprehensively investigates the design and performance of self-cleaning
surfaces fabricated by coating aluminum foil with an acrylic paint matrix enriched with …

Microfluidic fabrication of size-controlled nanocarriers with improved stability and biocompatibility for astaxanthin delivery

M Guo, W Cui, Y Li, S Fei, C Sun, M Tan… - Food Research …, 2023 - Elsevier
Improving the stability of astaxanthin (AST) is a vital way to enhance its oral bioavailability. In
this study, a microfluidic strategy for the preparation of astaxanthin nano-encapsulation …

[HTML][HTML] Design of Novel Membranes for the Efficient Separation of Bee Alarm Pheromones in Portable Membrane Inlet Mass Spectrometric Systems

S Armaković, D Ilić, B Brkić - International Journal of Molecular Sciences, 2024 - mdpi.com
Bee alarm pheromones are essential molecules that are present in beehives when some
threats occur in the bee population. In this work, we have applied multilevel modeling …

[HTML][HTML] Experimental and theoretical insights into the photoinduced degradation of nadolol in the Danube River through catalytic oxidation with radical species

SJ Armaković, A Bilić, MM Savanović… - Catalysis …, 2023 - Elsevier
Our study provides valuable insights into the photoinduced degradation of nadolol in the
Danube River through catalytic oxidation with radicals. The presence of H 2 O 2 under UV …

FT-IR, UV–Vis, density functional theory and molecular docking studies on 3, 7, 11, 15-Tetramethyl-2hexadecen-1-ol

S Kayashrini, P Rajesh, E Dhanalakshmi… - Journal of Molecular …, 2025 - Elsevier
Abstract The organic molecule of 3, 7, 11, 15-Tetramethyl-2-hexadecen-1-ol is frequently
present in plant chlorophyll pigment. The title compound possesses antimicrobial …

Phenyl-urea chromophores: DFT insights into nonlinear optical enhancement

GSG Krishnan, K Muraleedharan - Materials Today Communications, 2024 - Elsevier
The present investigation has examined the nonlinear optical (NLO) responses of molecules
based on phenyl-urea. The optimized geometries of complexes:(4-nitrophenyl) urea (PU1) …

Solvation impact on the geometry and electrical properties of Flufenoxuron: A topological and spectral insight by DFT approach

R Godwini, JC Monicka, SG Victoria - Journal of Molecular Liquids, 2023 - Elsevier
The present study pursues a quantum computational audit on the structural, electronic traits,
vibrational (FT-IR, FT-Raman), topological aspects and bioactivity analysis of Flufenoxuron …

Highly efficient ZIF-based adsorbents for the removal of Congo red dye and atorvastatin pharmaceutical pollutant: A study using molecular simulations and DFT …

MN Jorabchi, I Salahshoori, SMS Mirnezami… - Journal of Water …, 2025 - Elsevier
This study presents an innovative strategy to develop high-efficiency adsorbents by
functionalizing Zeolitic Imidazolate Framework-8 (ZIF-8) with tetrakis (4-carboxyphenyl) …

Exploring the potential of beta-cyclodextrin-based MIL-101 (Cr) for pharmaceutical removal from wastewater: A combined density functional theory and molecular …

I Salahshoori, MN Jorabchi, SMS Mirnezami… - Environmental …, 2024 - Elsevier
Pharmaceutical contaminants pose significant risks to ecosystems and human health,
necessitating effective removal strategies. This research focuses on developing advanced …