Low-Voltage Abdominal CT. Is It Time to Reduce the Dose of Oral Contrast Medium?
Not available
barium
Unraveling the hydration properties of the Ba2+ aqua ion: the interplay of quantum mechanics, molecular dynamics, and EXAFS spectroscopy
The structural and dynamic properties of the Ba2+ cation in water have been studied by combining quantum mechanical (QM) calculations, molecular dynamics (MD) simulations, and extended X-ray absorption fine structure (EXAFS) spectroscopy. An effective Ba2+-water interaction potential, to be used in the MD simulation of a Ba2+ aqueous solution, has been developed by means of QM methods, and the validity of the whole procedure has been assessed by comparing the theoretical structural results with the EXAFS experimental data.