Molecular dynamics simulation of hydrogen bond exchange in aqueous sodium perchlorate solution
Hydrogen bonding and electronic structure of liquid solutions
With ab initio molecular dynamics simulations, we explore molecular interaction and dynamics in aqueous solutions and molecular liquids. By simulations of experimentals observables, we can validate the accuracy of the simulations and enrich the interpretation of molecular probes, like infra-red, photo-electron and X-ray spectroscopy. In particular, we are studying the influence of ultra-fast dynamics and hydrogen bonding on electronic properties of solutes.
Last updated:
February 21, 2018
Source: Michael Odelius
