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3 results for ab initio.

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Qualitative and Quantitative Analyses of Synthesized Short-Chain Fatty Acid Phenyl Esters Using Fourier-Transform Infrared Spectroscopy
by Ronald P. D’Amelia, Masashi W. Kimura and Marie-Claire Villon
World Journal of Organic Chemistry. 2021, 9(1), 6-17. DOI: 10.12691/wjoc-9-1-2
Pub. Date: July 08, 2021Views: 8982Downloads: 12876
ab initio computational chemistry density functional theory esterification Fourier-transform infrared spectroscopy hands-on learning phenyl esters phenyl ester mixtures quantitative analysis synthetic organic chemistry undergraduate laboratory experimente
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Ceramic Expansion by Water Layers on Magnesium Oxide: AB InitioStudy
by Aqeel M. Ali and Ali H. Al-Mowali
American Journal of Materials Science and Engineering. 2013, 1(3), 50-53. DOI: 10.12691/ajmse-1-3-4
Pub. Date: September 23, 2013Views: 23213Downloads: 17852
ceramic DFT MgO hydration brucite band structure
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Ab Initio Calculations of Electronic Properties of SixSn1-x Using Becke-Johnson Modified Method
by N. Amrane and M. Benkraouda
American Journal of Materials Science and Engineering. 2013, 1(1), 12-17. DOI: 10.12691/ajmse-1-1-3
Pub. Date: March 07, 2013Views: 32868Downloads: 27156
plane wave method band structure density of states
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