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 …
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] …
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 …
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
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 …
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 …
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 …
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 …
[HTML][HTML] Experimental and theoretical insights into the photoinduced degradation of nadolol in the Danube River through catalytic oxidation with radical species
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 …
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 …
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 …
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 …
A simple yet convenient nucleophile-induced synthetic route for the construction of thermally
stable fluorescent active functionalized stilbenes has been delineated. The nucleophile …
stable fluorescent active functionalized stilbenes has been delineated. The nucleophile …