Dynamic Fractal Mathematical Model
The physical qualities of a material are represented by the matter structure (atoms and molecules). As a result, studying matter structure yields new materials and properties. Because of the unexpected mobility of particles, the matter structure investigation approach is generally stagnant (neglects time). The untraceable movement of particles is...
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Computation of Molecular Descriptors for Chemical Graph Structure Using Python Program
Many researchers have demonstrated that the newly identified, critical parameters of the molecular graph, such as degree and eccentricity dependent indices, are extremely useful in QSPR and QSAR studies. It’s also a good idea to dig further into this database. The design of molecular similarity is used in many...
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Reflections on the Use of Density Functional Theory in the Understanding of the Effects of Moderate Amounts of Sulfur Substitutional Impurities on ZnO
A theoretical study on the effects of a moderate amount of sulfur when used as substituent impurity in place of oxygen in zinc oxide at its crystal form using Density Functional Theory (DFT). S-substituent amounts in percent go from 0.1% up to 1.0% and we analyze modifications in the...
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