MERKLING , Patrick J.

Individual configurations obtained from molecular dynamics have been combined with the computation of x-ray absorption near-edge structure (XANES) spectra to obtain a theoretical estimation of the spectrum corresponding to a system in a condensed medium lacking long-range order. The influence of the different geometries on the spectrum is...

The long elusive structure of Cu(II) hydrate in aqueous solutions, classically described as a Jahn-Teller distorted octahedron and recently proposed to be a fivefold coordination structure [Pasquarello et al., Science 291, 856 (2001)], has been probed with x-ray-absorption spectroscopy by performing a combined theoretical and experimental...

Extended x-ray absorption fine structure spectra were computed based on molecular-dynamics (MD) struc- tural data of a [ Cr(H2O)6 ]3+ aqueous solution using nonempirical cation-water potentials. An excellent re- production of the experimental spectrum was achieved. A simple estimation of Debye-Waller factors of the multiple-scattering paths is...

X-ray absorption spectra (EXAFS and XANES) were generated from snapshots of a Monte Carlo (MC) simulation of a bromide ion aqueous solution and from model structures. The MC simulation relies on a recently developed and tested polarizable potential based on ab initio potential energy surfaces. A comparison with the experimental K-edge Br...

Silver nanoparticles offer a huge potential for biomedical applications owing to their exceptional properties and small size. Specifically, cysteamine-capped silver nanoparticles could form the basis for new anticancer therapies combining the cytotoxic effect of the silver core with the inherent antitumor activity of cysteamine, which...