Caption: (Left) Structure of B-DNA double helix, the sugar-phosphate backbone indicated with a string. The two possible base pairs are shown in the middle: thymine (T) paired with adenine (A), and cytosine (C) with guanine (G). Illustration: User Zephyris at Wikimedia Commons. (Right) Stacked C-G pairs, and spatial variation in nonlocal binding energy contribution, mainly the van der Waals interaction

Inauguration lecture - Elsebeth Schröder

​Title: Nanoscale materials of life relevance: Nonlocal theory
The inauguration lecture for the title Full Professor will be held online:
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Abstract: Molecules are examples of nanoscale materials that interact and can form complex systems with important function, such as DNA. A common and powerful theory tool for materials at the nanoscale is density functional theory (DFT). With our improvements for nonlocal interactions arising from van der Waals forces, DFT is now also able to predict and describe ground state properties of systems of molecules, surfaces, and other matter, also when van der Waals interactions define the organization.

We study the van der Waals interactions in cases that help us develop nonlocal DFT, through analysis of the electron density, and that have interesting physics and chemistry. These are such varied systems as DNA base pair stacking and intercalation of molecules into DNA, graphene-based filters for pollutants such as perfluoroalkyl substances (PFAS), BTX aromatics, and trihalomethanes. We also explore systems where the van der Waals interactions are not dominant, but none-the-less have the final say for the structure of the material, such as adsorption of phenol on aluminum oxide.

In my talk, I will take you for a ride through the landscape of systems that I have researched, stopping for a quick look at the scenery, pointing to steeper obstacles. I will also give an impression of what lies ahead.

Category Lecture
Location: Online
Starts: 06 May, 2021, 10:00
Ends: 06 May, 2021, 11:00

Page manager Published: Wed 05 May 2021.