castep density functional theory (dft) code29 (Accelrys)
90
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Accelrys
castep density functional theory (dft) code29
Castep Density Functional Theory (Dft) Code29, supplied by Accelrys, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/castep+density+functional+theory+(dft)+code29/castep+density+functional+theory++dft++code29/pm27680973-176-6-26
Average 90 stars, based on 1 article reviews
Castep Density Functional Theory (Dft) Code29, supplied by Accelrys, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/castep+density+functional+theory+(dft)+code29/castep+density+functional+theory++dft++code29/pm27680973-176-6-26
Average 90 stars, based on 1 article reviews
castep density functional theory (dft) code29 - by Bioz Stars,
2026-09
90/100 stars
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other:Article Title: Local Electronic Structure in γ-LiAlO 2 Studied by Single-Crystal 27 Al NMR and DFT Calculations. Article Snippet: From single-crystal Al NMR experiments, the full tensors for both the electrical field gradient (EFG) and the chemical shift (CS) for the aluminum atoms in γ-LiAlO2 have been determined.. A simultaneous fit of the quadrupolar splittings observed for the four Al in the unit cell gave the EFG tensor in the crystal frame, from which a quadrupolar coupling constant of χ = CQ = 3.330 ± 0.005 MHz and an asymmetry parameter of ηQ = 0.656 ± 0.002 were derived.. The experimentally determined quadrupolar splittings were sufficiently sensitive to quantify small deviations of both rotation axis direction and starting direction by the data fitting routine. |