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The team utilized ab initio calculations of atoms» electronic structures and put these calculations in motion using molecular dynamics simulations. (sciencedaily.com)
One possible solution, which our team has recently demonstrated for III - V photoelectrodes, is to model speciation of interfacial reaction products by coupling ambient - pressure X-ray photoelectron spectroscopy (XPS) experiments to direct simulations of XPS based on model interfaces from ab initio molecular dynamics. (h2awsm.org)
Jan sought a declaration that the marriage to Azam was void ab initio in Canada and an annulment. (slaw.ca)