By using density functional theory, we have explored the structural, electro-mechanical, thermophysical and thermoelectric properties of CoZrSi and CoZrGe Heusler alloys. The ground state stability was determined by optimising the energy in various confi
These substitutions not only alter the structural and electronic properties of LaCrO3 but also transform its antiferromagnetic behavior into ferromagnetic behavior [14]. Ab initio electronic structure calculations have shown that the incorporation of Ba, Ca, and Sr divalent ions increases the charge ...
and theoretical investigation of the potential of B36 as support for transition metals (Sc–Zn) on the other side, motivated this study to explore the electronic and chemical properties of B36 as support for M=Fe, Ni, and Cu atoms towards the adsorption of O2, N2, NO, and CO molecules...
The results have revealed the coordination change of vanadium ions (from 5+1 to 6) at around 4 GPa. In addition, a pressure-induced structure transformation from the C2/m phase to the C2 phase in MgV2O6 was detected above 20 GPa, and both phases coexisted up to the highest ...
The book examines several hypotheses concerning the structure of the universe and its relationship to time. it also provides an overview of research by the CIA that concluded that time, as we experience it, is an illusion and that so-called past events can be accessed via altered states of ...
The challenge of modeling cuprate superconductors comes down to the weird field of quantum mechanics, which studies the behavior and movement of the tiniest bits of matter—and the strange physical rules that govern everything at the scale of atoms. ...
Computational simulations allow the analysis of the behavior of atoms and molecules for a period of time employing integrated mathematical and physical equations. Here, we describe how these theoretical methods are used to design and model nanomaterials in a rational way, as well as to evaluate its...
8. Dissociation of macromolecular complexes in solution 9. Soluble protein-ligand interactions studied by native MS 10. Employing native MS to probe the structure of soluble protein complexes 11. Investigation of membrane protein complexes and their binding to ligands 12. Analysis of macromolecular comp...
Figure5aand Supplementary Fig.25show the reaction intermediates that are involved in CO2hydrogenation, and the structure of the intermediates with different views can be found in Supplementary Fig.26. The binding energy (−2.32 eV) for CO2adsorption on ZrO2–ZnO(112¯0) is much stronger ...
Subsequent explorations have provided a comprehensive understanding of the impact of pore size and the adsorption behavior of components both inside and outside the pores. These factors have become key steps towards improving capacitance by exploring the complex energy storage mechanisms within micropores...