نتایج جستجو برای: first principles calculations
تعداد نتایج: 1632609 فیلتر نتایج به سال:
The band structure, total density of states, and atomic orbit projected states analysis were performed to investigate HMX/NMP cocrystal by using the first-principles calculations. Results show that is equipped with a direct gap interactions between HMX NMP molecules are rather weak. O orbits hybridize H orbits, parts charge transform from atoms analyzing DOS. possesses three types intermolecula...
the structure and the electronic properties of single-walled zigzag bn and b3c2n3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. a plane–wave basis set with periodic boundary conditions in conjunction with vanderbilt ultrasoft pseudo-potential was employed. the energy gap of zb3c2n3nts was calculated and compared with the cor...
The rate of ammonia synthesis over a nanoparticle ruthenium catalyst can be calculated directly on the basis of a quantum chemical treatment of the problem using density functional theory. We compared the results to measured rates over a ruthenium catalyst supported on magnesium aluminum spinel. When the size distribution of ruthenium particles measured by transmission electron microscopy was u...
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