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Structure and Physical Properties of Hydrogrossular Mineral Series
of the series. The electronic structure, mechanical and optical properties of the hydrogrossular series are calculated and the results for grossular and katoite are in good agreement with the available experimental data. The x–dependence of these physical...
Electronic structure and partial charge distribution of doxorubicin under different molecular environments
Doxorubicin (trade name Adriamycin, abbreviated DOX) is a well-known anthracyclic chemotherapeutic used in treating a variety of cancers including acute leukemia, lymphoma, multiple myeloma, and a range of stomach, lung, ...
Computational Modeling of a-SiO₂ Nanoparticles and their Electronic Structure Calculation
The spherical amorphous silica (a-SiO₂) nanoparticles (NPs) are constructed from a previous continuous random network (CRN) model of a-SiO₂ with the periodic boundary. The models of radii 12 Å, 15 Å, 18 Å, 20 Å, 22 Å, ...
Electronic, Optical, Structural, and Elastic Properties of MAX Phases and (Cr2Hf)2Al3C3
The term “MAX phase” refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal- and ceramic-like properties that have made these ...
AB INITIO COMPUTATIONAL APPLICATIONS OF ELECTRONIC STRUCTURE AND SPECTROSCOPIC PROPERTIES OF BULK CRYSTALLINE MATERIALS
Boron-rich compounds and elemental boron have amazing chemical, physical and mechanical properties, but puzzling structures. The uncertain stoichiometric value of foreign elements in boron-rich compounds greatly influences the physical and chemical...
Structure and Mechanical Properties of Cement and Intermetallic Compounds via ab-initio Simulations
Calcium silicate hydrates comprise a class of minerals formed synthetically during Portland cement hydration or naturally through various geological processes. The importance of these minerals is immense since they are the ...