Infrared, Raman and NMR spectra, conformational stability, and ab initio calculations of divinylmethoxyborane

Stampf, E. J.; Odom, J. D.; Kim, Young H.; Garber, Albert R.; Wasacz, F. M.; Durig, J. R.

doi:10.1016/s0584-8539(09)91021-2

Cited by 3 publications

(2 citation statements)

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“…Ice Ih (hexagonal ice crystal) for NMR simulation. (7) B A effect. The term is not necessary if we use a large supercell in the calculation, but that increases the computational cost.…”

Section: Details Of Defectsmentioning

confidence: 98%

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Icing mitigation through quantum sensing

Hart,

Spry,

Sissay

et al. 2023

Spintronics XVI

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NASA is developing quantum metrology capabilities for potential space-based quantum components in future navigation and communications systems. Innate knowledge of component operation is key for the space qualification of these components. The primary focus of aircraft icing research has been on ice accretion on wings for its serious adverse consequences. When icing occurs on a wing, the change in airfoil shape results in a decrease in lift and an increase in drag, leading to potentially fatal accidents. Although the issue was recognized in the 1920s, the icing problem is still an area of ongoing research due to the complexity of the icing phenomena. A much-improved understanding of how certain weather conditions produce different icing characteristics will lead to new mitigation methods and better quantification of current methods. This can be done by a better understanding of the molecular binding energy produced by ice polytype combinations when interacting with different surface materials in various environments. This work is currently developing models that more accurately describe the quantum signatures of H2O states (i.e. supercooled, ice, liquid, glass phase...) and chip-based detectors to evaluate these signatures. These sensors utilize ion defects in Silicon Carbide (SiC) as extremely sensitive atomic magnetic detectors. This effort leverages both the decades-long SiC development expertise and infrastructure at NASA Glenn and its growing capabilities in quantum metrology.

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“…Ice Ih (hexagonal ice crystal) for NMR simulation. (7) B A effect. The term is not necessary if we use a large supercell in the calculation, but that increases the computational cost.…”

Section: Details Of Defectsmentioning

confidence: 98%

“…One such way is to increase the number of functions used in the simulation, which opens the way for obtaining a much more accurate and detailed spectrum. A Pople 3-21G is a moderately small basis set but has been shown to work well when computing the NMR spectrum [7].…”

Section: Nmr Simulationsmentioning

confidence: 99%