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Article

1 Citations

3,912 Views

16 Pages

Crosslinking Rapidly Cured Epoxy Resin Thermosets: Experimental and Computational Modeling and Simulation Study

Ahmed Al-Qatatsheh,
Jaworski C. Capricho,
Paolo Raiteri,
Saulius Juodkazis,
Nisa Salim and
Nishar Hameed

Polymers2023, 15(5), 1325;https://doi.org/10.3390/polym15051325

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6 March 2023

The power of computational modeling and simulation for establishing clear links between materials’ intrinsic properties and their atomic structure has more and more increased the demand for reliable and reproducible protocols. Despite this incr...

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Article

3 Citations

4,954 Views

15 Pages

The Accuracy of Semi-Empirical Quantum Chemistry Methods on Soot Formation Simulation

Yang Cong,
Yu Zhai,
Xin Chen and
Hui Li

Int. J. Mol. Sci.2022, 23(21), 13371;https://doi.org/10.3390/ijms232113371

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2 November 2022

Soot molecules are hazardous compounds threatening human health. Computational chemistry provides efficient tools for studying them. However, accurate quantum chemistry calculation is costly for the simulation of large-size soot molecules and high-th...

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Article

4 Citations

2,286 Views

16 Pages

New Quinazolin-4(3H)-One Derivatives Incorporating Isoxazole Moiety as Antioxidant Agents: Synthesis, Structural Characterization, and Theoretical DFT Mechanistic Study

Yassine Rhazi,
Riham Sghyar,
Noemi Deak,
Bouchra Es-Sounni,
Bouchra Rossafi,
Albert Soran,
Mustapha Laghmari,
Azize Arzine,
Asmae Nakkabi and
Khalil Hammani
+ 4 authors

Pharmaceuticals2024, 17(10), 1390;https://doi.org/10.3390/ph17101390

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18 October 2024

Background: This research centers on the development and spectroscopic characterization of new quinazolin-4(3H)-one-isoxazole derivatives (5a–e). The aim was to investigate the regioselectivity of the 1,3-dipolar cycloaddition involving arylnit...

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