Results 61 to 70 of about 15,563,102 (204)
Nuclear Materials and EnergyUsing first-principles calculations, we have systematically studied structures and thermodynamic stability of interstitial H as well as the H-vacancy interaction in molybdenum (Mo) and lithium (Li).
Quan-Fu Han +5 more
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Intrinsic Defects in LiMn2O4: First-Principles Calculations
ACS Omega, 2021 Xu Li +7 more
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HeliyonWith the formation of a surface oxide or hydride layer of the zirconium alloy, the ductility of the nuclear rod decreases obviously. Thus, it is significant to develop a deeply understanding of this process, which may assist in future corrosion and ...
Rongjian Pan +4 more
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Structure and properties of microporous titanosilicate determined by first-principles calculations
, 1996 The structure of EST-10, a member of synthetic microporous titanosilicates, was recently determined by an ingenious combination of experimental and simulational techniques.
Ching WY UNIV MISSOURIDEPT PHYSKANSAS CITYMO 64110. +3 more
core
Electronic Structure Calculations at Macroscopic Scales [PDF]
, 2007 Electronic structure calculations, especially those using density-functional theory have provided many insights into various materials properties in the recent decade.
Gavini, Vikram
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First-Principles Calculations of Luminescence Spectra of Real-Scale Quantum Dots
, 2021 The luminescence line shape is an important feature of semiconductor quantum dots (QDs) and affects performance in various optical applications. Here, we report a first-principles method to predict the luminescence spectrum of thousands of atom QDs.
Seungwu Han +5 more
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The Superconducting Properties of Elemental Pb Under Pressure
Condensed MatterBased on first-principles calculations, we systematically investigate the crystal structure, electronic structure, and superconductivity of metallic lead under pressure.
Shu-Ke Xuan +3 more
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