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Comparing B3LYP and B97 Dispersion-corrected Functionals for Studying Adsorption and Vibrational Spectra in Nitrogen Reduction.
ChemistryOpen. 2021 Mar;10(3):316-326. doi: 10.1002/open.202000158. Epub 2021 Jan 12.
ChemistryOpen. 2021.
PMID: 33434349
Free PMC article.
Density functional theory analysis of Raman frequency modes of monoclinic zirconium oxide using Gaussian basis sets and isotopic substitution.
Daramola DA, Muthuvel M, Botte GG.
Daramola DA, et al.
J Phys Chem B. 2010 Jul 29;114(29):9323-9. doi: 10.1021/jp9077135.
J Phys Chem B. 2010.
PMID: 20593885
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Dissociation rates of urea in the presence of NiOOH catalyst: a DFT analysis.
Daramola DA, Singh D, Botte GG.
Daramola DA, et al.
J Phys Chem A. 2010 Nov 4;114(43):11513-21. doi: 10.1021/jp105159t.
J Phys Chem A. 2010.
PMID: 20936868
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Theoretical study of ammonia oxidation on platinum clusters--adsorption of intermediate nitrogen dimer molecules.
Daramola DA, Botte GG.
Daramola DA, et al.
J Colloid Interface Sci. 2013 Jul 15;402:204-14. doi: 10.1016/j.jcis.2013.03.067. Epub 2013 Apr 11.
J Colloid Interface Sci. 2013.
PMID: 23642808
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Mathematical model of a parallel plate ammonia electrolyzer for combined wastewater remediation and hydrogen production.
Estejab A, Daramola DA, Botte GG.
Estejab A, et al. Among authors: daramola da.
Water Res. 2015 Jun 15;77:133-145. doi: 10.1016/j.watres.2015.03.013. Epub 2015 Mar 24.
Water Res. 2015.
PMID: 25864004
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