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 …

[HTML][HTML] Synthesis, crystal structure, DFT, Hirshfeld surface, 3D energy frameworks analysis and Molecular Docking of pyrimidine derivative: a theoretical and …

A Fatima, G Khanum, N Siddiqui, S Muthu, M Afzal… - Chemical Physics …, 2023 - Elsevier
Using X-ray diffraction, FT-IR, 1H, 13C NMR, and UV–Vis spectra as well as theoretical DFT
calculations, Ethyl-2-methyl-4-phenyl-3, 4-dihydro-2H-benzo [4, 5] thiazolo-[3, 2-a] …

[HTML][HTML] Quantum computational, spectroscopic characterization, Hirshfeld analysis & molecular docking studies on p-toluenesulfonic acid (p-TSA) or tosylic acid

HK Pathan, G Khanum, R Javed, N Siddiqui… - Chemical Physics …, 2023 - Elsevier
In this work, characterization by 1 H & 13 C together with UV-Vis & IR spectroscopy has
been accomplished for p-toluenesulfonic acid (p-TSA). The structural, electronic and …

[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 …

Synthesis, crystal structure, spectroscopic characterization, DFT calculations, Hirshfeld surface analysis, molecular docking, and molecular dynamics simulation …

Y Ait Elmachkouri, E Irrou, AA Thiruvalluvar… - Journal of …, 2024 - Taylor & Francis
A series of new pyrazolopyranopyrimidine derivatives (3-9) were synthesized from 5-amino-
2, 4-dihydro-3-methyl-4-phenylpyrano-[2, 3-c] pyrazole-5-carbonitrile (2) by multicomponent …

[HTML][HTML] Molecular docking and dynamic simulations of 2-phenoxyaniline and quantum computational, spectroscopic, DFT/TDDFT investigation of electronic states in …

M Kumar, S Ahmad, K Garima, A Ali, H Arora… - Chemical Physics …, 2023 - Elsevier
phenoxyanline was thoroughly examined using several spectroscopy nuclear magnetic
resonance, IR, UV–vis, and quantum mechanical methodologies. DFT with basis set is …

[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 …

[HTML][HTML] Evaluation of electronic properties, molecular profiling, bioactivity score, anti-microbial activity and quantum computational studies on methyl (2E)-2-{[N-(2 …

S Santhosh, P Chakkaravarthy, D Babu… - Chemical Physics …, 2024 - Elsevier
This analysis was conducted to evaluate the electronic properties and biological
significance of the headline molecule. By means of DFT method, geometrical, vibrational …

Quantum computational investigation into the optoelectronic and NLO properties of C8H8O3. C3H7NO2 single crystal

P Jayaprakash, R Rajamanickam, S Selvaraj - Journal of Molecular …, 2025 - Elsevier
A nonlinear optical material, characterized by delocalized π-π* orbital electrons, was
successfully synthesized from a mixture of C 8 H 8 O 3 and C 3 H 7 NO 2 [D-alanine and d …

Metal free synthesis of thermally stable blue fluorescent m-terphenyls by ring transformation of 2 H-pyran-2-ones: chemical synthesis, spectroscopy and computational …

PB Kole, K Sakthivel, SJ Armaković, S Armaković… - RSC …, 2024 - pubs.rsc.org
A simple yet convenient nucleophile-induced synthetic route for the construction of thermally
stable fluorescent active functionalized stilbenes has been delineated. The nucleophile …