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Structure and Physical Properties of Hydrogrossular Mineral Series
(2015)
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
(2014)
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
(2015-08-12)
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, ...
A Study of EMI-TFSI Using Current Sensing Atomic Force Microscopy
(University of Missouri--Kansas City, 2018)
A current sensing atomic force microscope was employed to find simultaneous
force-distance and current-distance curves for the ionic liquid EMI TFSI on HOPG. These
current curves, found at various voltage biases were ...
Deciphering of packing signal hypothesis in bacterophage RNA recognition by the MS2 capsid protein in virus assembly
(University of Missouri -- Kansas City, 2018)
MS2 is a classical example of a single-stranded RNA virus for which the genomic
RNA plays pivotal roles in the virus assembly process. Multiple dispersed RNA se
quence/structure motifs, packaging signals (PSs) varying ...
Electronic, Optical, Structural, and Elastic Properties of MAX Phases and (Cr2Hf)2Al3C3
(2014-09-30)
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
(2013)
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
(2015)
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 ...