Unravelling the microscopic structure of materials
XPEC will integrate together machine-learning data classification and high-dimensional regression with multilevel quantum chemistry methods (DFT and GW) to create the ultimate predictive tool for computational generation of X-ray spectra.
X-ray spectroscopy is a powerful tool to unravel the microscopic structure of materials, that is, how atoms are arranged at the nanoscale. This experimental technique would in principle allow us to precisely establish the nature of chemical bonding in functional materials and make the link between a material's atomic structure and its performance in real-life applications. This knowledge is of vital importance to optimize the new generation of materials needed for environmentally-friendly technologies, such as clean fuel production and sequestration of atmospheric CO2. Unfortunately, interpretation of X-ray spectra of complex materials is extremely challenging, since signals coming from different atomic environments overlap. The new computational approach developed within the XPEC project will provide an invaluable tool to predict X-ray spectra and interpret existing experimental results.
Picture: Dorothea Golze
Read more news
EIT Jumpstarter 2023 (register before 16 April 2023)
Do you have an innovative idea and want to jumpstart your business?
Avatars and genuine interaction
Aalto University’s researchers are contributing to the creation of redesigned maternity and child health clinics and positive childbirth experiences in their research projects. The visions seize the potential of technology, such as childbirth simulation in a 3D-video conference using an avatar, a virtual character. On the other hand, the researchers would also like to hold on to the best practices from the past, such as the traditional child health clinic card, genuine human interaction and the rotina tradition, visits by family and close-ones to meet the newborn and bring foods as a gift.
Sahar Babaeipour dreams of entrepreneurship – but before that, she wants to graduate as a doctor
The doctoral research conducted by Sahar Babaeipour, a doctoral researcher at Aalto University’s Bioinnovation Center, aims at a more sustainable packaging industry.