0000000000266440
AUTHOR
Ulises Miranda
showing 3 related works from this author
Density Functional Theory Modelled Absorption and Raman Spectra Applicable to Ergocalciferol (Vitamin D2) and Cholecalciferol (D3)
2021
The study establishes optically relevant lines by modelling ergocalciferol (D2) and cholecalciferol (D3) and compare these to measured and earlier reported absorption and Raman spectra lines. This is a step to reach a further goal of finding if minute Vitamin D (D2 and D3) concentration changes could be determined so that a non-invasive sensor could be developed with a reference to non-invasive measurements reported in [1] describing a Raman spectroscopy method of blood glucose concentration of threshold of 5 mmol/l. However, our concentrations are lower by two orders, i.e., 50 nmol/l. At such concentrations random-type metabolites may have an important role, like those related with person’…
Density Functional Theory Calculated Raman Spectra of Ergocalciferol (Vitamin D2) and Cholecalciferol (D3)
2021
Density functional theory (DFT)-calculated Infrared and Raman spectra of Vitamin D2 and D3 are presented. The calculated results are compared with each other and with available experimental data. Applicability of Raman spectra for non-invasive optical Vitamin D sensors is discussed.
Long-range interactions and the role of static and dynamic correlation energy in scandium dimer
2018
The operator of electrostatic interactions was applied to determine the coefficient C5 for the 30 molecular states that arise from the interaction of two Sc (4s23d;2D); the Slater–Kirkwood formula ...